N-(2,4-dimethylphenyl)-4-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-3-nitrobenzenesulfonamide

C20H22N4O4S2 — CID 133406251

IUPACN-(2,4-dimethylphenyl)-4-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-3-nitrobenzenesulfonamide
SMILESCc1ccc(NS(=O)(=O)c2ccc(NCc3nc(C)sc3C)c([N+](=O)[O-])c2)c(C)c1
InChIInChI=1S/C20H22N4O4S2/c1-12-5-7-17(13(2)9-12)23-30(27,28)16-6-8-18(20(10-16)24(25)26)21-11-19-14(3)29-15(4)22-19/h5-10,21,23H,11H2,1-4H3
InChIKeyGVTZHFOGIMQCOR-UHFFFAOYSA-N
MW446.55 g/mol
LogP4.70
Rot. Bonds7

About N-(2,4-dimethylphenyl)-4-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-3-nitrobenzenesulfonamide

N-(2,4-dimethylphenyl)-4-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-3-nitrobenzenesulfonamide (PubChem CID 133406251) has the molecular formula C20H22N4O4S2 and a molecular weight of 446.55 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-4-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(2,4-dimethylphenyl)-4-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-3-nitrobenzenesulfonamide
PubChem CID133406251
Molecular FormulaC20H22N4O4S2
Molecular Weight446.55 g/mol
Exact Mass446.11
IUPAC NameN-(2,4-dimethylphenyl)-4-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-3-nitrobenzenesulfonamide
SMILESCc1ccc(NS(=O)(=O)c2ccc(NCc3nc(C)sc3C)c([N+](=O)[O-])c2)c(C)c1
InChIInChI=1S/C20H22N4O4S2/c1-12-5-7-17(13(2)9-12)23-30(27,28)16-6-8-18(20(10-16)24(25)26)21-11-19-14(3)29-15(4)22-19/h5-10,21,23H,11H2,1-4H3
InChIKeyGVTZHFOGIMQCOR-UHFFFAOYSA-N
XLogP4.70
TPSA114.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 54.70
H-Bond Donors ≤ 52
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'}

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Related Compounds

4-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-3-nitrobenzenesulfonamide
CID 133406249
N-(2,4-dimethylphenyl)-3-nitro-4-[[4-(1,2,4-triazol-1-yl)phenyl]methylamino]benzenesulfonamide
CID 55735218
4-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-3-nitro-N-propan-2-ylbenzamide
CID 133406230
N-(2,4-dimethylphenyl)-4-[[2-hydroxy-2-(4-nitrophenyl)ethyl]amino]-3-nitrobenzenesulfonamide
CID 24679825
N-(2,4-dimethylphenyl)-4-[(1-methoxycyclobutyl)methylamino]-3-nitrobenzenesulfonamide
CID 133459908
N-(2,4-dimethylphenyl)-4-[[2-hydroxy-2-(4-methoxyphenyl)ethyl]amino]-3-nitrobenzenesulfonamide
CID 55680961
N-[(2,5-dimethyl-1,3-thiazol-4-yl)methyl]-4-fluoro-5-methoxy-2-nitroaniline
CID 133406273
[4-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone
CID 133406211
4-[(2,4-dimethyl-1,3-thiazol-5-yl)methylamino]-N-(1-methylcyclopropyl)-3-nitrobenzenesulfonamide
CID 121415790
[4-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-3-nitrophenyl]-morpholin-4-ylmethanone
CID 133406075
4-(difluoromethylsulfonyl)-N-[(2,4-dimethylphenyl)methyl]-2-nitroaniline
CID 133297569
N-(2,4-dimethylphenyl)-4-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 135659321

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethylphenyl)-4-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-3-nitrobenzenesulfonamide?
The IUPAC name of N-(2,4-dimethylphenyl)-4-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-3-nitrobenzenesulfonamide (CID 133406251) is N-(2,4-dimethylphenyl)-4-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-(2,4-dimethylphenyl)-4-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-3-nitrobenzenesulfonamide?
The canonical SMILES for N-(2,4-dimethylphenyl)-4-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-3-nitrobenzenesulfonamide is Cc1ccc(NS(=O)(=O)c2ccc(NCc3nc(C)sc3C)c([N+](=O)[O-])c2)c(C)c1.
What is the InChIKey of N-(2,4-dimethylphenyl)-4-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-3-nitrobenzenesulfonamide?
The InChIKey is GVTZHFOGIMQCOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4S2/c1-12-5-7-17(13(2)9-12)23-30(27,28)16-6-8-18(20(10-16)24(25)26)21-11-19-14(3)29-15(4)22-19/h5-10,21,23H,11H2,1-4H3.
What are the key properties of N-(2,4-dimethylphenyl)-4-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-3-nitrobenzenesulfonamide?
N-(2,4-dimethylphenyl)-4-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-3-nitrobenzenesulfonamide has a molecular weight of 446.55 g/mol, XLogP of 4.70, 7 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-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 133406251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).