N-[5-nitro-2-(6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-9-yl)phenyl]methanesulfonamide

C20H16N4O5S — CID 56952197

IUPACN-[5-nitro-2-(6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-9-yl)phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cc([N+](=O)[O-])ccc1-c1ccc2c(c1)Nc1ccccc1NC2=O
InChIInChI=1S/C20H16N4O5S/c1-30(28,29)23-19-11-13(24(26)27)7-9-14(19)12-6-8-15-18(10-12)21-16-4-2-3-5-17(16)22-20(15)25/h2-11,21,23H,1H3,(H,22,25)
InChIKeyIXFZTAQJBHJHBM-UHFFFAOYSA-N
MW424.44 g/mol
LogP3.94
Rot. Bonds4

About N-[5-nitro-2-(6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-9-yl)phenyl]methanesulfonamide

N-[5-nitro-2-(6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-9-yl)phenyl]methanesulfonamide (PubChem CID 56952197) has the molecular formula C20H16N4O5S and a molecular weight of 424.44 g/mol. Its IUPAC name is N-[5-nitro-2-(6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-9-yl)phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[5-nitro-2-(6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-9-yl)phenyl]methanesulfonamide
PubChem CID56952197
Molecular FormulaC20H16N4O5S
Molecular Weight424.44 g/mol
Exact Mass424.08
IUPAC NameN-[5-nitro-2-(6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-9-yl)phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cc([N+](=O)[O-])ccc1-c1ccc2c(c1)Nc1ccccc1NC2=O
InChIInChI=1S/C20H16N4O5S/c1-30(28,29)23-19-11-13(24(26)27)7-9-14(19)12-6-8-15-18(10-12)21-16-4-2-3-5-17(16)22-20(15)25/h2-11,21,23H,1H3,(H,22,25)
InChIKeyIXFZTAQJBHJHBM-UHFFFAOYSA-N
XLogP3.94
TPSA130.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.44
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-2-yl]methanesulfonamide
CID 10479114
N-ethyl-N-[2-(6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-9-yl)phenyl]methanesulfonamide
CID 66980790
3-nitro-5,12-dihydrobenzo[c][1,6]benzodiazocine-6,11-dione
CID 3128964
9-[2-(methanesulfonamido)phenyl]-6-oxo-N-(2-pyridin-4-ylethyl)-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide
CID 56953479
N-butyl-N-[2-(6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-9-yl)phenyl]methanesulfonamide
CID 66980689
N-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-2-yl]propane-1-sulfonamide
CID 154074088
potassium N-(4-nitro-2-phenoxyphenyl)methanesulfonamide
CID 23696305
N-[2-(3-methoxyphenyl)-5-nitrophenyl]-4-methylbenzenesulfonamide
CID 139253973
8-nitro-5,11-dihydrobenzo[c][1]benzazepin-6-one
CID 20813911
N-[2-(2-hydroxyethylamino)-5-nitrophenyl]-2-oxo-1H-benzo[cd]indole-6-sulfonamide
CID 55662991
methane;5-nitro-1H-indole-2,3-dione
CID 174942814
2-methyl-5-nitro-N-(2-phenylphenyl)benzenesulfonamide
CID 2961153

Frequently Asked Questions

What is the IUPAC name of N-[5-nitro-2-(6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-9-yl)phenyl]methanesulfonamide?
The IUPAC name of N-[5-nitro-2-(6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-9-yl)phenyl]methanesulfonamide (CID 56952197) is N-[5-nitro-2-(6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-9-yl)phenyl]methanesulfonamide.
What is the SMILES notation for N-[5-nitro-2-(6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-9-yl)phenyl]methanesulfonamide?
The canonical SMILES for N-[5-nitro-2-(6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-9-yl)phenyl]methanesulfonamide is CS(=O)(=O)Nc1cc([N+](=O)[O-])ccc1-c1ccc2c(c1)Nc1ccccc1NC2=O.
What is the InChIKey of N-[5-nitro-2-(6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-9-yl)phenyl]methanesulfonamide?
The InChIKey is IXFZTAQJBHJHBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O5S/c1-30(28,29)23-19-11-13(24(26)27)7-9-14(19)12-6-8-15-18(10-12)21-16-4-2-3-5-17(16)22-20(15)25/h2-11,21,23H,1H3,(H,22,25).
What are the key properties of N-[5-nitro-2-(6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-9-yl)phenyl]methanesulfonamide?
N-[5-nitro-2-(6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-9-yl)phenyl]methanesulfonamide has a molecular weight of 424.44 g/mol, XLogP of 3.94, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-nitro-2-(6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-9-yl)phenyl]methanesulfonamide is sourced from PubChem (CID 56952197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).