4-methyl-N-[2-[[(Z)-3-[2-[(4-methylphenyl)sulfonylamino]phenyl]imino-2-nitroprop-1-enyl]amino]phenyl]benzenesulfonamide

C29H27N5O6S2 — CID 12073591

IUPAC4-methyl-N-[2-[[(Z)-3-[2-[(4-methylphenyl)sulfonylamino]phenyl]imino-2-nitroprop-1-enyl]amino]phenyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccccc2/N=C/C(=C/Nc2ccccc2NS(=O)(=O)c2ccc(C)cc2)[N+](=O)[O-])cc1
InChIInChI=1S/C29H27N5O6S2/c1-21-11-15-24(16-12-21)41(37,38)32-28-9-5-3-7-26(28)30-19-23(34(35)36)20-31-27-8-4-6-10-29(27)33-42(39,40)25-17-13-22(2)14-18-25/h3-20,30,32-33H,1-2H3/b23-19-,31-20+
InChIKeyPVWJZOYQNIRAQZ-KQTGGMAVSA-N
MW605.70 g/mol
LogP5.84
Rot. Bonds11

About 4-methyl-N-[2-[[(Z)-3-[2-[(4-methylphenyl)sulfonylamino]phenyl]imino-2-nitroprop-1-enyl]amino]phenyl]benzenesulfonamide

4-methyl-N-[2-[[(Z)-3-[2-[(4-methylphenyl)sulfonylamino]phenyl]imino-2-nitroprop-1-enyl]amino]phenyl]benzenesulfonamide (PubChem CID 12073591) has the molecular formula C29H27N5O6S2 and a molecular weight of 605.70 g/mol. Its IUPAC name is 4-methyl-N-[2-[[(Z)-3-[2-[(4-methylphenyl)sulfonylamino]phenyl]imino-2-nitroprop-1-enyl]amino]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[2-[[(Z)-3-[2-[(4-methylphenyl)sulfonylamino]phenyl]imino-2-nitroprop-1-enyl]amino]phenyl]benzenesulfonamide
PubChem CID12073591
Molecular FormulaC29H27N5O6S2
Molecular Weight605.70 g/mol
Exact Mass605.14
IUPAC Name4-methyl-N-[2-[[(Z)-3-[2-[(4-methylphenyl)sulfonylamino]phenyl]imino-2-nitroprop-1-enyl]amino]phenyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccccc2/N=C/C(=C/Nc2ccccc2NS(=O)(=O)c2ccc(C)cc2)[N+](=O)[O-])cc1
InChIInChI=1S/C29H27N5O6S2/c1-21-11-15-24(16-12-21)41(37,38)32-28-9-5-3-7-26(28)30-19-23(34(35)36)20-31-27-8-4-6-10-29(27)33-42(39,40)25-17-13-22(2)14-18-25/h3-20,30,32-33H,1-2H3/b23-19-,31-20+
InChIKeyPVWJZOYQNIRAQZ-KQTGGMAVSA-N
XLogP5.84
TPSA159.87 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.70
LogP ≤ 55.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-methyl-N-[2-[[2-[(4-methylphenyl)sulfonylamino]phenyl]diazenyl]phenyl]benzenesulfonamide
CID 102274853
N-[2-[(2-hydroxy-5-methylphenyl)methylideneamino]phenyl]-4-methylbenzenesulfonamide
CID 2840139
4-methyl-N-[2-[2-[(4-methylphenyl)sulfonylamino]phenyl]phenyl]benzenesulfonamide
CID 1010988
1,3-bis[2-[(4-methylphenyl)sulfonylamino]phenyl]urea
CID 170548847
4-methyl-N-[(E)-3-(4-methylphenyl)imino-2-nitroprop-1-enyl]aniline
CID 776470
N-[2-(1H-indol-3-ylmethylideneamino)phenyl]-4-methylbenzenesulfonamide
CID 1379937
4-methyl-N-[4-methyl-2-[(4-methylphenyl)sulfonylamino]phenyl]benzenesulfonamide
CID 1241617
2-methyl-N-[2-[(4-methylphenyl)sulfonylamino]phenyl]prop-2-enamide
CID 18668318
N-[2-[(E)-1-hydroxy-3-phenylprop-2-enyl]phenyl]-4-methylbenzenesulfonamide
CID 102344906
N-[3-hydroxy-2-[(4-methylphenyl)sulfonylamino]phenyl]-4-methylbenzenesulfonamide
CID 70133555
N-[2-[chloro(phenyl)methyl]phenyl]-4-methylbenzenesulfonamide
CID 172728368
N-[2-[2-(2-azidophenyl)ethynyl]phenyl]-4-methylbenzenesulfonamide
CID 132505957

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[2-[[(Z)-3-[2-[(4-methylphenyl)sulfonylamino]phenyl]imino-2-nitroprop-1-enyl]amino]phenyl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[2-[[(Z)-3-[2-[(4-methylphenyl)sulfonylamino]phenyl]imino-2-nitroprop-1-enyl]amino]phenyl]benzenesulfonamide (CID 12073591) is 4-methyl-N-[2-[[(Z)-3-[2-[(4-methylphenyl)sulfonylamino]phenyl]imino-2-nitroprop-1-enyl]amino]phenyl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[2-[[(Z)-3-[2-[(4-methylphenyl)sulfonylamino]phenyl]imino-2-nitroprop-1-enyl]amino]phenyl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[2-[[(Z)-3-[2-[(4-methylphenyl)sulfonylamino]phenyl]imino-2-nitroprop-1-enyl]amino]phenyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2ccccc2/N=C/C(=C/Nc2ccccc2NS(=O)(=O)c2ccc(C)cc2)[N+](=O)[O-])cc1.
What is the InChIKey of 4-methyl-N-[2-[[(Z)-3-[2-[(4-methylphenyl)sulfonylamino]phenyl]imino-2-nitroprop-1-enyl]amino]phenyl]benzenesulfonamide?
The InChIKey is PVWJZOYQNIRAQZ-KQTGGMAVSA-N. The full InChI is InChI=1S/C29H27N5O6S2/c1-21-11-15-24(16-12-21)41(37,38)32-28-9-5-3-7-26(28)30-19-23(34(35)36)20-31-27-8-4-6-10-29(27)33-42(39,40)25-17-13-22(2)14-18-25/h3-20,30,32-33H,1-2H3/b23-19-,31-20+.
What are the key properties of 4-methyl-N-[2-[[(Z)-3-[2-[(4-methylphenyl)sulfonylamino]phenyl]imino-2-nitroprop-1-enyl]amino]phenyl]benzenesulfonamide?
4-methyl-N-[2-[[(Z)-3-[2-[(4-methylphenyl)sulfonylamino]phenyl]imino-2-nitroprop-1-enyl]amino]phenyl]benzenesulfonamide has a molecular weight of 605.70 g/mol, XLogP of 5.84, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[2-[[(Z)-3-[2-[(4-methylphenyl)sulfonylamino]phenyl]imino-2-nitroprop-1-enyl]amino]phenyl]benzenesulfonamide is sourced from PubChem (CID 12073591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).