4-methyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzenesulfonamide

C16H13N3O4S2 — CID 4233969

IUPAC4-methyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc1
InChIInChI=1S/C16H13N3O4S2/c1-11-5-7-14(8-6-11)25(22,23)18-16-17-15(10-24-16)12-3-2-4-13(9-12)19(20)21/h2-10H,1H3,(H,17,18)
InChIKeyCQTUVGBSDYRJEU-UHFFFAOYSA-N
MW375.43 g/mol
LogP3.83
Rot. Bonds5

About 4-methyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzenesulfonamide

4-methyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzenesulfonamide (PubChem CID 4233969) has the molecular formula C16H13N3O4S2 and a molecular weight of 375.43 g/mol. Its IUPAC name is 4-methyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzenesulfonamide
PubChem CID4233969
Molecular FormulaC16H13N3O4S2
Molecular Weight375.43 g/mol
Exact Mass375.03
IUPAC Name4-methyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc1
InChIInChI=1S/C16H13N3O4S2/c1-11-5-7-14(8-6-11)25(22,23)18-16-17-15(10-24-16)12-3-2-4-13(9-12)19(20)21/h2-10H,1H3,(H,17,18)
InChIKeyCQTUVGBSDYRJEU-UHFFFAOYSA-N
XLogP3.83
TPSA102.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_F(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

2-Amino-4-(p-nitrophenyl)thiazole
CID 16420
4-methyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]benzenesulfonamide
CID 897841
2-Amino-4-(3-nitrophenyl)thiazole
CID 613504
4-methyl-N-(4-phenyl-1,3-thiazol-2-yl)benzenesulfonamide
CID 748055
4-nitro-N-(4-phenyl-1,3-thiazol-2-yl)benzenesulfonamide
CID 1104657
N-[3-(2-amino-1,3-thiazol-4-yl)phenyl]benzenesulfonamide
CID 892402
N-(4-phenyl-1,3-thiazol-2-yl)-3-(trifluoromethyl)benzene-1-sulfonamide
CID 4851019
N-[4-(3-Nitro-phenyl)-thiazol-2-yl]-benzenesulfonamide
CID 10393215
4-Amino-N-[4-(3-nitro-phenyl)-thiazol-2-yl]-benzenesulfonamide
CID 10407177
3,4-Dichloro-N-[4-(3-nitro-phenyl)-thiazol-2-yl]-benzenesulfonamide
CID 10526613
4-Isopropyl-N-[4-(3-nitro-phenyl)-thiazol-2-yl]-benzenesulfonamide
CID 10763694
4-Chloro-N-[4-(3-nitro-phenyl)-thiazol-2-yl]-benzenesulfonamide
CID 10834541

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzenesulfonamide (CID 4233969) is 4-methyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc1.
What is the InChIKey of 4-methyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzenesulfonamide?
The InChIKey is CQTUVGBSDYRJEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O4S2/c1-11-5-7-14(8-6-11)25(22,23)18-16-17-15(10-24-16)12-3-2-4-13(9-12)19(20)21/h2-10H,1H3,(H,17,18).
What are the key properties of 4-methyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzenesulfonamide?
4-methyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzenesulfonamide has a molecular weight of 375.43 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzenesulfonamide is sourced from PubChem (CID 4233969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).