N-(6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl)-4-fluorobenzenesulfonamide

C18H16FN3O4S — CID 73148882

IUPACN-(6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl)-4-fluorobenzenesulfonamide
SMILESO=C1Nc2ccccc2C(=O)N2CC(NS(=O)(=O)c3ccc(F)cc3)CC12
InChIInChI=1S/C18H16FN3O4S/c19-11-5-7-13(8-6-11)27(25,26)21-12-9-16-17(23)20-15-4-2-1-3-14(15)18(24)22(16)10-12/h1-8,12,16,21H,9-10H2,(H,20,23)
InChIKeyTXAYNCRLBSFZGH-UHFFFAOYSA-N
MW389.41 g/mol
LogP1.34
Rot. Bonds3

About N-(6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl)-4-fluorobenzenesulfonamide

N-(6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl)-4-fluorobenzenesulfonamide (PubChem CID 73148882) has the molecular formula C18H16FN3O4S and a molecular weight of 389.41 g/mol. Its IUPAC name is N-(6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl)-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-(6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl)-4-fluorobenzenesulfonamide
PubChem CID73148882
Molecular FormulaC18H16FN3O4S
Molecular Weight389.41 g/mol
Exact Mass389.08
IUPAC NameN-(6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl)-4-fluorobenzenesulfonamide
SMILESO=C1Nc2ccccc2C(=O)N2CC(NS(=O)(=O)c3ccc(F)cc3)CC12
InChIInChI=1S/C18H16FN3O4S/c19-11-5-7-13(8-6-11)27(25,26)21-12-9-16-17(23)20-15-4-2-1-3-14(15)18(24)22(16)10-12/h1-8,12,16,21H,9-10H2,(H,20,23)
InChIKeyTXAYNCRLBSFZGH-UHFFFAOYSA-N
XLogP1.34
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-(6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl)-4-fluorobenzenesulfonamide with MolForge

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Related Compounds

N-[(2S,3aS)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-2-yl]-3-fluoro-4-methoxybenzenesulfonamide
CID 100703995
(6aS)-8-amino-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 24697904
N-[(6aR,8R)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-1-methylpyrrole-2-carboxamide
CID 163129546
5-[(6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl)amino]-3,3-dimethyl-5-oxopentanoic acid
CID 85006390
N-[(6aS,8S)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-3-fluorobenzamide
CID 11943248
2-(benzenesulfonyl)-N-(6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl)acetamide
CID 3778791
N-[2-(furan-2-yl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]thiophene-2-sulfonamide
CID 3871501
N-[(6aS,8S)-2-(2,4-dimethoxyphenyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]methanesulfonamide
CID 11942686
4-fluoro-N-[(3R)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]benzenesulfonamide
CID 7564806
4-fluoro-N-(1-methylsulfonylpyrrolidin-3-yl)benzenesulfonamide
CID 110871302
N-(6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl)-1-methylpyrrole-2-carboxamide
CID 3864330
N-[(4R,7S,8aS)-4-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-4-fluorobenzenesulfonamide
CID 25339118

Frequently Asked Questions

What is the IUPAC name of N-(6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl)-4-fluorobenzenesulfonamide?
The IUPAC name of N-(6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl)-4-fluorobenzenesulfonamide (CID 73148882) is N-(6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl)-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-(6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl)-4-fluorobenzenesulfonamide?
The canonical SMILES for N-(6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl)-4-fluorobenzenesulfonamide is O=C1Nc2ccccc2C(=O)N2CC(NS(=O)(=O)c3ccc(F)cc3)CC12.
What is the InChIKey of N-(6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl)-4-fluorobenzenesulfonamide?
The InChIKey is TXAYNCRLBSFZGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3O4S/c19-11-5-7-13(8-6-11)27(25,26)21-12-9-16-17(23)20-15-4-2-1-3-14(15)18(24)22(16)10-12/h1-8,12,16,21H,9-10H2,(H,20,23).
What are the key properties of N-(6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl)-4-fluorobenzenesulfonamide?
N-(6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl)-4-fluorobenzenesulfonamide has a molecular weight of 389.41 g/mol, XLogP of 1.34, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl)-4-fluorobenzenesulfonamide is sourced from PubChem (CID 73148882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).