chempirical

N-[(4S,6S)-2-(Aminosulfonyl)-5,6-dihydro-6-methyl-7,7-dioxido-4H-thieno[2,3-B]thiopyran-4-yl]acetamide

C10H14N2O5S3CAS 147200-03-1338.41 g/mol

Open in Covalent MOL file
OHNSOOSSNH2OO
SulfonamideSulfone

Properties

Molecular formula
C10H14N2O5S3
Molar mass
338.41 g/mol
Exact mass
338.0065 Da
logP
0.98Crippen estimate
Polar surface area
126.9 Ų
H-bond donors / acceptors
2 / 6
Rotatable bonds
2
Stereocentres
S, Sin SMILES atom order

Identifiers

CAS number
147200-03-1
SMILES
CC(O)=N[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21
InChIKey
MQRCTNZVQVRCRD-XNCJUZBTSA-N
InChI
InChI=1S/C10H14N2O5S3/c1-5-3-8(12-6(2)13)7-4-9(20(11,16)17)18-10(7)19(5,14)15/h4-5,8H,3H2,1-2H3,(H,12,13)(H2,11,16,17)/t5-,8-/m0/s1

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Names and synonyms

4 names
  • Acetamide, N-[(4S,6S)-2-(aminosulfonyl)-5,6-dihydro-6-methyl-7,7-dioxido-4H-thieno[2,3-b]thiopyran-4-yl]-
  • Acetamide, N-[2-(aminosulfonyl)-5,6-dihydro-6-methyl-4H-thieno[2,3-b]thiopyran-4-yl]-, S,S-dioxide, (4S-trans)-
  • Acetamide, N-[2-(aminosulfonyl)-5,6-dihydro-6-methyl-7,7-dioxido-4H-thieno[2,3-b]thiopyran-4-yl]-, (4S-trans)-
  • 4H-Thieno[2,3-b]thiopyran, acetamide deriv.

Work with N-[(4S,6S)-2-(Aminosulfonyl)-5,6-dihydro-6-methyl-7,7-dioxido-4H-thieno[2,3-B]thiopyran-4-yl]acetamide

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Acetamide, N-(5,6-dihydro-6-methyl-7,7-dioxido-4H-thieno[2,3-B]thiopyran-4-yl)-, (4S-trans)-147086-83-760 % similar Dorzolamide120279-96-155 % similar Dorzolamide hydrochloride130693-82-252 % similar Acetazolamide59-66-534 % similar Acetylsulfanilamide121-61-933 % similar (4S,6S)-5,6-Dihydro-4-hydroxy-6-methylthieno[2,3-b]thiopyran 7,7-dioxide147086-81-533 % similar (4R,6S)-5,6-Dihydro-4-hydroxy-6-methylthieno[2,3-b]thiopyran-7,7-dioxide147128-77-633 % similar N-[2-[4-(Aminosulfonyl)phenyl]ethyl]acetamide41472-49-533 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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