N-(2,4-dimethylphenyl)-4-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-3-nitrobenzenesulfonamide

C23H21N5O4S — CID 135679409

IUPACN-(2,4-dimethylphenyl)-4-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-3-nitrobenzenesulfonamide
SMILESCc1ccc(NS(=O)(=O)c2ccc(N/N=C/c3c[nH]c4ccccc34)c([N+](=O)[O-])c2)c(C)c1
InChIInChI=1S/C23H21N5O4S/c1-15-7-9-20(16(2)11-15)27-33(31,32)18-8-10-22(23(12-18)28(29)30)26-25-14-17-13-24-21-6-4-3-5-19(17)21/h3-14,24,26-27H,1-2H3/b25-14+
InChIKeyMQNBFLPPYMGREI-AFUMVMLFSA-N
MW463.52 g/mol
LogP4.94
Rot. Bonds7

About N-(2,4-dimethylphenyl)-4-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-3-nitrobenzenesulfonamide

N-(2,4-dimethylphenyl)-4-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-3-nitrobenzenesulfonamide (PubChem CID 135679409) has the molecular formula C23H21N5O4S and a molecular weight of 463.52 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-4-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(2,4-dimethylphenyl)-4-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-3-nitrobenzenesulfonamide
PubChem CID135679409
Molecular FormulaC23H21N5O4S
Molecular Weight463.52 g/mol
Exact Mass463.13
IUPAC NameN-(2,4-dimethylphenyl)-4-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-3-nitrobenzenesulfonamide
SMILESCc1ccc(NS(=O)(=O)c2ccc(N/N=C/c3c[nH]c4ccccc34)c([N+](=O)[O-])c2)c(C)c1
InChIInChI=1S/C23H21N5O4S/c1-15-7-9-20(16(2)11-15)27-33(31,32)18-8-10-22(23(12-18)28(29)30)26-25-14-17-13-24-21-6-4-3-5-19(17)21/h3-14,24,26-27H,1-2H3/b25-14+
InChIKeyMQNBFLPPYMGREI-AFUMVMLFSA-N
XLogP4.94
TPSA129.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.52
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_thiophene_A(11)', 'substructure': 'N/A'}, {'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

N-(2,4-dimethylphenyl)-4-[2-(1H-indol-3-ylmethylidene)hydrazinyl]-3-nitrobenzenesulfonamide
CID 5075346
N-(3-chlorophenyl)-4-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-3-nitrobenzenesulfonamide
CID 135684654
N-(2,4-dimethylphenyl)-3-nitro-4-[2-[(2,4,5-trimethoxyphenyl)methylidene]hydrazinyl]benzenesulfonamide
CID 4007800
N-[(E)-1H-indol-3-ylmethylideneamino]-2,4-dinitroaniline
CID 135411855
N-(2,4-dimethylphenyl)-4-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 135659321
2-[2-[(Z)-[[4-[(2,4-dimethylphenyl)sulfamoyl]-2-nitrophenyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 6303778
N-(2,4-dimethylphenyl)-4-[2-[(4-methylsulfanylphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 4022308
4-[(2E)-2-[(3,4-difluorophenyl)methylidene]hydrazinyl]-N-(2,4-dimethylphenyl)-3-nitrobenzenesulfonamide
CID 16959862
N-[4-[(E)-[[4-[(2,4-dimethylphenyl)sulfamoyl]-2-nitrophenyl]hydrazinylidene]methyl]phenyl]acetamide
CID 42991182
N-(2,4-dimethylphenyl)-4-[2-(2-methyl-3-phenylprop-2-enylidene)hydrazinyl]-3-nitrobenzenesulfonamide
CID 3394685
N-(2-methoxyphenyl)-4-[2-[(2-methylphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 4121073
N-(2,4-dimethylphenyl)-2-[(2E)-2-[(7-ethyl-1H-indol-3-yl)methylidene]hydrazinyl]-5-nitrobenzenesulfonamide
CID 135614905

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethylphenyl)-4-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-3-nitrobenzenesulfonamide?
The IUPAC name of N-(2,4-dimethylphenyl)-4-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-3-nitrobenzenesulfonamide (CID 135679409) is N-(2,4-dimethylphenyl)-4-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-(2,4-dimethylphenyl)-4-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-3-nitrobenzenesulfonamide?
The canonical SMILES for N-(2,4-dimethylphenyl)-4-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-3-nitrobenzenesulfonamide is Cc1ccc(NS(=O)(=O)c2ccc(N/N=C/c3c[nH]c4ccccc34)c([N+](=O)[O-])c2)c(C)c1.
What is the InChIKey of N-(2,4-dimethylphenyl)-4-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-3-nitrobenzenesulfonamide?
The InChIKey is MQNBFLPPYMGREI-AFUMVMLFSA-N. The full InChI is InChI=1S/C23H21N5O4S/c1-15-7-9-20(16(2)11-15)27-33(31,32)18-8-10-22(23(12-18)28(29)30)26-25-14-17-13-24-21-6-4-3-5-19(17)21/h3-14,24,26-27H,1-2H3/b25-14+.
What are the key properties of N-(2,4-dimethylphenyl)-4-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-3-nitrobenzenesulfonamide?
N-(2,4-dimethylphenyl)-4-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-3-nitrobenzenesulfonamide has a molecular weight of 463.52 g/mol, XLogP of 4.94, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethylphenyl)-4-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 135679409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).