4-chloro-N-[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]-3-nitrobenzenesulfonamide

C12H13ClN4O4S2 — CID 108780347

IUPAC4-chloro-N-[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]-3-nitrobenzenesulfonamide
SMILESCN(C)Cc1csc(NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)n1
InChIInChI=1S/C12H13ClN4O4S2/c1-16(2)6-8-7-22-12(14-8)15-23(20,21)9-3-4-10(13)11(5-9)17(18)19/h3-5,7H,6H2,1-2H3,(H,14,15)
InChIKeyDYZHUIYDVZXERU-UHFFFAOYSA-N
MW376.85 g/mol
LogP2.57
Rot. Bonds6

About 4-chloro-N-[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]-3-nitrobenzenesulfonamide

4-chloro-N-[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]-3-nitrobenzenesulfonamide (PubChem CID 108780347) has the molecular formula C12H13ClN4O4S2 and a molecular weight of 376.85 g/mol. Its IUPAC name is 4-chloro-N-[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]-3-nitrobenzenesulfonamide
PubChem CID108780347
Molecular FormulaC12H13ClN4O4S2
Molecular Weight376.85 g/mol
Exact Mass376.01
IUPAC Name4-chloro-N-[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]-3-nitrobenzenesulfonamide
SMILESCN(C)Cc1csc(NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)n1
InChIInChI=1S/C12H13ClN4O4S2/c1-16(2)6-8-7-22-12(14-8)15-23(20,21)9-3-4-10(13)11(5-9)17(18)19/h3-5,7H,6H2,1-2H3,(H,14,15)
InChIKeyDYZHUIYDVZXERU-UHFFFAOYSA-N
XLogP2.57
TPSA105.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.85
LogP ≤ 52.57
H-Bond Donors ≤ 51
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

N-[[4-[2-[(4-chloro-3-nitrophenyl)sulfonylamino]-1,3-thiazol-4-yl]phenyl]methyl]acetamide
CID 108782673
4-chloro-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-nitrobenzenesulfonamide
CID 103740801
4-methyl-N-(4-methyl-1,3-thiazol-2-yl)-3-nitrobenzenesulfonamide
CID 3820035
4-chloro-3-nitro-N-[(2-pyridin-4-yl-1,3-thiazol-4-yl)methyl]benzenesulfonamide
CID 108784357
5-chloro-N-[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]-2-methoxybenzenesulfonamide
CID 108780350
5-[(4-chloro-3-nitrophenyl)sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide
CID 10810971
4-chloro-N-(2-methylphenyl)-3-nitrobenzenesulfonamide
CID 7593889
2-[(4-chloro-3-nitrophenyl)sulfonylamino]-N-propan-2-ylacetamide
CID 43397585
4-chloro-N-(2-chloroethyl)-3-nitrobenzenesulfonamide
CID 61288897
4-chloro-N-(4-chlorophenyl)-3-nitrobenzenesulfonamide
CID 2888137
4-chloro-N-[4-(diethylsulfamoyl)phenyl]-3-nitrobenzenesulfonamide
CID 26967231
4-chloro-N-[3-(dimethylsulfamoyl)phenyl]-3-nitrobenzenesulfonamide
CID 26969002

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]-3-nitrobenzenesulfonamide?
The IUPAC name of 4-chloro-N-[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]-3-nitrobenzenesulfonamide (CID 108780347) is 4-chloro-N-[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-chloro-N-[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]-3-nitrobenzenesulfonamide is CN(C)Cc1csc(NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)n1.
What is the InChIKey of 4-chloro-N-[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]-3-nitrobenzenesulfonamide?
The InChIKey is DYZHUIYDVZXERU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4O4S2/c1-16(2)6-8-7-22-12(14-8)15-23(20,21)9-3-4-10(13)11(5-9)17(18)19/h3-5,7H,6H2,1-2H3,(H,14,15).
What are the key properties of 4-chloro-N-[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]-3-nitrobenzenesulfonamide?
4-chloro-N-[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]-3-nitrobenzenesulfonamide has a molecular weight of 376.85 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 108780347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).