N-[[(6S)-6-phenyl-6H-pyrrolo[1,2-a][1,4]benzodiazepin-4-yl]methyl]thiophene-2-sulfonamide

C23H19N3O2S2 — CID 100608102

IUPACN-[[(6S)-6-phenyl-6H-pyrrolo[1,2-a][1,4]benzodiazepin-4-yl]methyl]thiophene-2-sulfonamide
SMILESO=S(=O)(NCC1=N[C@@H](c2ccccc2)c2ccccc2-n2cccc21)c1cccs1
InChIInChI=1S/C23H19N3O2S2/c27-30(28,22-13-7-15-29-22)24-16-19-21-12-6-14-26(21)20-11-5-4-10-18(20)23(25-19)17-8-2-1-3-9-17/h1-15,23-24H,16H2/t23-/m0/s1
InChIKeyAFMCCHREEDHBME-QHCPKHFHSA-N
MW433.56 g/mol
LogP4.41
Rot. Bonds5

About N-[[(6S)-6-phenyl-6H-pyrrolo[1,2-a][1,4]benzodiazepin-4-yl]methyl]thiophene-2-sulfonamide

N-[[(6S)-6-phenyl-6H-pyrrolo[1,2-a][1,4]benzodiazepin-4-yl]methyl]thiophene-2-sulfonamide (PubChem CID 100608102) has the molecular formula C23H19N3O2S2 and a molecular weight of 433.56 g/mol. Its IUPAC name is N-[[(6S)-6-phenyl-6H-pyrrolo[1,2-a][1,4]benzodiazepin-4-yl]methyl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[[(6S)-6-phenyl-6H-pyrrolo[1,2-a][1,4]benzodiazepin-4-yl]methyl]thiophene-2-sulfonamide
PubChem CID100608102
Molecular FormulaC23H19N3O2S2
Molecular Weight433.56 g/mol
Exact Mass433.09
IUPAC NameN-[[(6S)-6-phenyl-6H-pyrrolo[1,2-a][1,4]benzodiazepin-4-yl]methyl]thiophene-2-sulfonamide
SMILESO=S(=O)(NCC1=N[C@@H](c2ccccc2)c2ccccc2-n2cccc21)c1cccs1
InChIInChI=1S/C23H19N3O2S2/c27-30(28,22-13-7-15-29-22)24-16-19-21-12-6-14-26(21)20-11-5-4-10-18(20)23(25-19)17-8-2-1-3-9-17/h1-15,23-24H,16H2/t23-/m0/s1
InChIKeyAFMCCHREEDHBME-QHCPKHFHSA-N
XLogP4.41
TPSA63.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.56
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(pyrazolo[1,5-a]pyridin-2-ylmethyl)thiophene-2-sulfonamide
CID 90569727
N-[(4-pyrazol-1-ylphenyl)methyl]thiophene-2-sulfonamide
CID 22205170
N-(2,2-diphenylethyl)thiophene-2-sulfonamide
CID 4994922
N-[2-(1-methylbenzimidazol-2-yl)ethyl]thiophene-2-sulfonamide
CID 110711995
N-(4-phenylbutyl)thiophene-2-sulfonamide
CID 3802488
N-[2-(methylamino)ethyl]thiophene-2-sulfonamide
CID 62658549
N-(3-phenoxypropyl)thiophene-2-sulfonamide
CID 47122008
N-(quinolin-4-ylmethyl)thiophene-2-sulfonamide
CID 110734274
N-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]thiophene-2-sulfonamide;hydrochloride
CID 120748005
N-[[4-(2-methylphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]thiophene-2-sulfonamide
CID 42277593
N-[2-(2-oxo-3H-indol-1-yl)ethyl]thiophene-2-sulfonamide
CID 110730098
N-[2-(6-oxopyridazin-1-yl)ethyl]thiophene-2-sulfonamide
CID 42226747

Frequently Asked Questions

What is the IUPAC name of N-[[(6S)-6-phenyl-6H-pyrrolo[1,2-a][1,4]benzodiazepin-4-yl]methyl]thiophene-2-sulfonamide?
The IUPAC name of N-[[(6S)-6-phenyl-6H-pyrrolo[1,2-a][1,4]benzodiazepin-4-yl]methyl]thiophene-2-sulfonamide (CID 100608102) is N-[[(6S)-6-phenyl-6H-pyrrolo[1,2-a][1,4]benzodiazepin-4-yl]methyl]thiophene-2-sulfonamide.
What is the SMILES notation for N-[[(6S)-6-phenyl-6H-pyrrolo[1,2-a][1,4]benzodiazepin-4-yl]methyl]thiophene-2-sulfonamide?
The canonical SMILES for N-[[(6S)-6-phenyl-6H-pyrrolo[1,2-a][1,4]benzodiazepin-4-yl]methyl]thiophene-2-sulfonamide is O=S(=O)(NCC1=N[C@@H](c2ccccc2)c2ccccc2-n2cccc21)c1cccs1.
What is the InChIKey of N-[[(6S)-6-phenyl-6H-pyrrolo[1,2-a][1,4]benzodiazepin-4-yl]methyl]thiophene-2-sulfonamide?
The InChIKey is AFMCCHREEDHBME-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H19N3O2S2/c27-30(28,22-13-7-15-29-22)24-16-19-21-12-6-14-26(21)20-11-5-4-10-18(20)23(25-19)17-8-2-1-3-9-17/h1-15,23-24H,16H2/t23-/m0/s1.
What are the key properties of N-[[(6S)-6-phenyl-6H-pyrrolo[1,2-a][1,4]benzodiazepin-4-yl]methyl]thiophene-2-sulfonamide?
N-[[(6S)-6-phenyl-6H-pyrrolo[1,2-a][1,4]benzodiazepin-4-yl]methyl]thiophene-2-sulfonamide has a molecular weight of 433.56 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(6S)-6-phenyl-6H-pyrrolo[1,2-a][1,4]benzodiazepin-4-yl]methyl]thiophene-2-sulfonamide is sourced from PubChem (CID 100608102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).