chempirical

Fasudil

C14H17N3O2SCAS 103745-39-7291.37 g/mol

Open in Covalent MOL file
OSONNNH
Secondary amineSulfonamide

Properties

Molecular formula
C14H17N3O2S
Molar mass
291.37 g/mol
Exact mass
291.1041 Da
logP
1.22Crippen estimate
Polar surface area
62.3 Ų
H-bond donors / acceptors
1 / 4
Rotatable bonds
2

Identifiers

CAS number
103745-39-7
SMILES
O=S(=O)(c1cccc2cnccc12)N1CCCNCC1
InChIKey
NGOGFTYYXHNFQH-UHFFFAOYSA-N
InChI
InChI=1S/C14H17N3O2S/c18-20(19,17-9-2-6-15-8-10-17)14-4-1-3-12-11-16-7-5-13(12)14/h1,3-5,7,11,15H,2,6,8-10H2

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

7 names
  • Isoquinoline, 5-[(hexahydro-1H-1,4-diazepin-1-yl)sulfonyl]-
  • 1H-1,4-Diazepine, hexahydro-1-(5-isoquinolinylsulfonyl)-
  • 5-[(Hexahydro-1H-1,4-diazepin-1-yl)sulfonyl]isoquinoline
  • HA 1077
  • 1-(5-Isoquinolinesulfonyl)homopiperazine
  • AT 877
  • Hexahydro-1-(5-isoquinolinesulfonyl)-1H-1,4-diazepine

Work with Fasudil

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

Fasudil hydrochloride105628-07-793 % similar 1-(5-Isoquinolinylsulfonyl)piperazine84468-24-690 % similar H 7 Dihydrochloride108930-17-257 % similar 5-Isoquinolinesulfonic acid27655-40-947 % similar 5-Isoquinolinesulfonyl chloride84468-15-547 % similar H-9 Dihydrochloride116700-36-846 % similar H 8 Dihydrochloride113276-94-145 % similar H-89127243-85-040 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook