chempirical

Su 11274

C28H30ClN5O4SCAS 658084-23-2568.09 g/mol

Open in Covalent MOL file
NHONNSOONClNHO
AlkeneAmideAryl halideLactamSulfonamideTertiary amine

Properties

Molecular formula
C28H30ClN5O4S
Molar mass
568.09 g/mol
Exact mass
567.1707 Da
logP
3.99Crippen estimate
Polar surface area
105.8 Ų
H-bond donors / acceptors
2 / 5
Rotatable bonds
5
Double bonds
ZE/Z, in SMILES order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
658084-23-2
SMILES
CC1=C(NC(=C1C(=O)N2CCN(CC2)C)C)/C=C\3/C4=C(C=CC(=C4)S(=O)(=O)N(C)C5=CC(=CC=C5)Cl)NC3=O
InChIKey
FPYJSJDOHRDAMT-KQWNVCNZSA-N
InChI
InChI=1S/C28H30ClN5O4S/c1-17-25(30-18(2)26(17)28(36)34-12-10-32(3)11-13-34)16-23-22-15-21(8-9-24(22)31-27(23)35)39(37,38)33(4)20-7-5-6-19(29)14-20/h5-9,14-16,30H,10-13H2,1-4H3,(H,31,35)/b23-16-

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Work with Su 11274

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

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

Elsewhere

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