N-(2,4-dimethylphenyl)-4-[2-[(4-methylsulfanylphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide

C22H22N4O4S2 — CID 4022308

IUPACN-(2,4-dimethylphenyl)-4-[2-[(4-methylsulfanylphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
SMILESCSc1ccc(C=NNc2ccc(S(=O)(=O)Nc3ccc(C)cc3C)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C22H22N4O4S2/c1-15-4-10-20(16(2)12-15)25-32(29,30)19-9-11-21(22(13-19)26(27)28)24-23-14-17-5-7-18(31-3)8-6-17/h4-14,24-25H,1-3H3
InChIKeyBYMGQDNDWKSDSU-UHFFFAOYSA-N
MW470.58 g/mol
LogP5.18
Rot. Bonds8

About N-(2,4-dimethylphenyl)-4-[2-[(4-methylsulfanylphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide

N-(2,4-dimethylphenyl)-4-[2-[(4-methylsulfanylphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide (PubChem CID 4022308) has the molecular formula C22H22N4O4S2 and a molecular weight of 470.58 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-4-[2-[(4-methylsulfanylphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(2,4-dimethylphenyl)-4-[2-[(4-methylsulfanylphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
PubChem CID4022308
Molecular FormulaC22H22N4O4S2
Molecular Weight470.58 g/mol
Exact Mass470.11
IUPAC NameN-(2,4-dimethylphenyl)-4-[2-[(4-methylsulfanylphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
SMILESCSc1ccc(C=NNc2ccc(S(=O)(=O)Nc3ccc(C)cc3C)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C22H22N4O4S2/c1-15-4-10-20(16(2)12-15)25-32(29,30)19-9-11-21(22(13-19)26(27)28)24-23-14-17-5-7-18(31-3)8-6-17/h4-14,24-25H,1-3H3
InChIKeyBYMGQDNDWKSDSU-UHFFFAOYSA-N
XLogP5.18
TPSA113.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.58
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

N-(2,4-dimethylphenyl)-4-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 135659321
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-methoxyphenyl)-4-[2-[(4-methylsulfanylphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 3393446
N-(2,4-dimethylphenyl)-3-nitro-4-[2-[(2,4,5-trimethoxyphenyl)methylidene]hydrazinyl]benzenesulfonamide
CID 4007800
N-(2,4-dimethylphenyl)-4-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-3-nitrobenzenesulfonamide
CID 135679409
N-(2,4-dimethylphenyl)-4-[2-(1H-indol-3-ylmethylidene)hydrazinyl]-3-nitrobenzenesulfonamide
CID 5075346
N-(2,4-dimethylphenyl)-4-[2-(2-methyl-3-phenylprop-2-enylidene)hydrazinyl]-3-nitrobenzenesulfonamide
CID 3394685
N-(4-methoxyphenyl)-4-[(2Z)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 6153192
2-[2-[(Z)-[[4-[(2,4-dimethylphenyl)sulfamoyl]-2-nitrophenyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 6303778
N-(2-methoxyphenyl)-4-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 5221183
4-[(2E)-2-[(3,4-difluorophenyl)methylidene]hydrazinyl]-N-(2-methoxyphenyl)-3-nitrobenzenesulfonamide
CID 16959853

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethylphenyl)-4-[2-[(4-methylsulfanylphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide?
The IUPAC name of N-(2,4-dimethylphenyl)-4-[2-[(4-methylsulfanylphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide (CID 4022308) is N-(2,4-dimethylphenyl)-4-[2-[(4-methylsulfanylphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-(2,4-dimethylphenyl)-4-[2-[(4-methylsulfanylphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide?
The canonical SMILES for N-(2,4-dimethylphenyl)-4-[2-[(4-methylsulfanylphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide is CSc1ccc(C=NNc2ccc(S(=O)(=O)Nc3ccc(C)cc3C)cc2[N+](=O)[O-])cc1.
What is the InChIKey of N-(2,4-dimethylphenyl)-4-[2-[(4-methylsulfanylphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide?
The InChIKey is BYMGQDNDWKSDSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4S2/c1-15-4-10-20(16(2)12-15)25-32(29,30)19-9-11-21(22(13-19)26(27)28)24-23-14-17-5-7-18(31-3)8-6-17/h4-14,24-25H,1-3H3.
What are the key properties of N-(2,4-dimethylphenyl)-4-[2-[(4-methylsulfanylphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide?
N-(2,4-dimethylphenyl)-4-[2-[(4-methylsulfanylphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide has a molecular weight of 470.58 g/mol, XLogP of 5.18, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethylphenyl)-4-[2-[(4-methylsulfanylphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 4022308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).