4-chloro-3-nitro-N-[4-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]benzamide

C24H21ClN4O6S — CID 6567999

IUPAC4-chloro-3-nitro-N-[4-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]benzamide
SMILESO=C(Nc1ccc(S(=O)(=O)N2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)cc1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C24H21ClN4O6S/c25-20-9-4-16(11-22(20)29(32)33)24(31)26-18-5-7-19(8-6-18)36(34,35)27-12-15-10-17(14-27)21-2-1-3-23(30)28(21)13-15/h1-9,11,15,17H,10,12-14H2,(H,26,31)/t15-,17+/m0/s1
InChIKeyWRXUBMCDPVMCFP-DOTOQJQBSA-N
MW528.97 g/mol
LogP3.47
Rot. Bonds5

About 4-chloro-3-nitro-N-[4-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]benzamide

4-chloro-3-nitro-N-[4-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]benzamide (PubChem CID 6567999) has the molecular formula C24H21ClN4O6S and a molecular weight of 528.97 g/mol. Its IUPAC name is 4-chloro-3-nitro-N-[4-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]benzamide.

Molecular Properties

Compound Name4-chloro-3-nitro-N-[4-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]benzamide
PubChem CID6567999
Molecular FormulaC24H21ClN4O6S
Molecular Weight528.97 g/mol
Exact Mass528.09
IUPAC Name4-chloro-3-nitro-N-[4-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]benzamide
SMILESO=C(Nc1ccc(S(=O)(=O)N2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)cc1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C24H21ClN4O6S/c25-20-9-4-16(11-22(20)29(32)33)24(31)26-18-5-7-19(8-6-18)36(34,35)27-12-15-10-17(14-27)21-2-1-3-23(30)28(21)13-15/h1-9,11,15,17H,10,12-14H2,(H,26,31)/t15-,17+/m0/s1
InChIKeyWRXUBMCDPVMCFP-DOTOQJQBSA-N
XLogP3.47
TPSA131.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.97
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-chloro-3-nitro-N-[4-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]benzamide with MolForge

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Related Compounds

2-chloro-N-hydroxy-5-[[4-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]carbamoyl]benzeneamine oxide
CID 163138898
N-[4-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]naphthalene-2-carboxamide
CID 41049004
4-fluoro-N-[4-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]benzamide
CID 98335055
3-methyl-N-[4-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]benzamide
CID 99977735
4-tert-butyl-N-[4-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]benzamide
CID 40855893
4-tert-butyl-N-[4-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)sulfonyl]phenyl]benzamide
CID 3734814
2-chloro-6-fluoro-N-[4-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)sulfonyl]phenyl]benzamide
CID 23987621
3,5-dimethoxy-N-[4-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)sulfonyl]phenyl]benzamide
CID 23991654
N-[4-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)sulfonyl]phenyl]furan-2-carboxamide
CID 3698697
N-[4-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)sulfonyl]phenyl]thiophene-2-carboxamide
CID 4093570
11-(4-nitrophenyl)sulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 23933966
N-[4-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]-4-pentoxybenzamide
CID 6568016

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-nitro-N-[4-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]benzamide?
The IUPAC name of 4-chloro-3-nitro-N-[4-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]benzamide (CID 6567999) is 4-chloro-3-nitro-N-[4-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]benzamide.
What is the SMILES notation for 4-chloro-3-nitro-N-[4-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]benzamide?
The canonical SMILES for 4-chloro-3-nitro-N-[4-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]benzamide is O=C(Nc1ccc(S(=O)(=O)N2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)cc1)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 4-chloro-3-nitro-N-[4-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]benzamide?
The InChIKey is WRXUBMCDPVMCFP-DOTOQJQBSA-N. The full InChI is InChI=1S/C24H21ClN4O6S/c25-20-9-4-16(11-22(20)29(32)33)24(31)26-18-5-7-19(8-6-18)36(34,35)27-12-15-10-17(14-27)21-2-1-3-23(30)28(21)13-15/h1-9,11,15,17H,10,12-14H2,(H,26,31)/t15-,17+/m0/s1.
What are the key properties of 4-chloro-3-nitro-N-[4-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]benzamide?
4-chloro-3-nitro-N-[4-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]benzamide has a molecular weight of 528.97 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-nitro-N-[4-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]benzamide is sourced from PubChem (CID 6567999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).