2-bromo-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4,5-dimethoxybenzenesulfonamide

C17H14BrClN2O4S2 — CID 112773655

IUPAC2-bromo-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4,5-dimethoxybenzenesulfonamide
SMILESCOc1cc(Br)c(S(=O)(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)cc1OC
InChIInChI=1S/C17H14BrClN2O4S2/c1-24-14-7-12(18)16(8-15(14)25-2)27(22,23)21-17-20-13(9-26-17)10-3-5-11(19)6-4-10/h3-9H,1-2H3,(H,20,21)
InChIKeyBBVAUNNMRCZOSF-UHFFFAOYSA-N
MW489.80 g/mol
LogP5.04
Rot. Bonds6

About 2-bromo-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4,5-dimethoxybenzenesulfonamide

2-bromo-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4,5-dimethoxybenzenesulfonamide (PubChem CID 112773655) has the molecular formula C17H14BrClN2O4S2 and a molecular weight of 489.80 g/mol. Its IUPAC name is 2-bromo-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4,5-dimethoxybenzenesulfonamide.

Molecular Properties

Compound Name2-bromo-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4,5-dimethoxybenzenesulfonamide
PubChem CID112773655
Molecular FormulaC17H14BrClN2O4S2
Molecular Weight489.80 g/mol
Exact Mass487.93
IUPAC Name2-bromo-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4,5-dimethoxybenzenesulfonamide
SMILESCOc1cc(Br)c(S(=O)(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)cc1OC
InChIInChI=1S/C17H14BrClN2O4S2/c1-24-14-7-12(18)16(8-15(14)25-2)27(22,23)21-17-20-13(9-26-17)10-3-5-11(19)6-4-10/h3-9H,1-2H3,(H,20,21)
InChIKeyBBVAUNNMRCZOSF-UHFFFAOYSA-N
XLogP5.04
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.80
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_F(1)', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-[4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-yl]benzenesulfonamide
CID 3009168
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-chlorobenzenesulfonamide
CID 91966356
N-[[4-[2-[(5-chloro-2-methoxyphenyl)sulfonylamino]-1,3-thiazol-4-yl]phenyl]methyl]acetamide
CID 108782675
methyl 4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfamoyl]benzoate
CID 154749823
2,5-dichloro-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]benzenesulfonamide
CID 71396289
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-nitrobenzenesulfonamide
CID 19203678
5-amino-4-bromo-2-methoxy-N-(4-methyl-1,3-thiazol-2-yl)benzenesulfonamide
CID 81413594
3-(3-bromo-4,5-dimethoxyphenyl)-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 3596123
N-[4-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]phenyl]-3,4-dimethoxybenzenesulfonamide
CID 108784171
2-chloro-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]benzenesulfonamide
CID 7941095
methyl 4-fluoro-3-[(4-phenyl-1,3-thiazol-2-yl)sulfamoyl]benzoate
CID 95038335
N-[[4-[2-[(2-methoxy-5-methylphenyl)sulfonylamino]-1,3-thiazol-4-yl]phenyl]methyl]acetamide
CID 108782677

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4,5-dimethoxybenzenesulfonamide?
The IUPAC name of 2-bromo-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4,5-dimethoxybenzenesulfonamide (CID 112773655) is 2-bromo-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4,5-dimethoxybenzenesulfonamide.
What is the SMILES notation for 2-bromo-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4,5-dimethoxybenzenesulfonamide?
The canonical SMILES for 2-bromo-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4,5-dimethoxybenzenesulfonamide is COc1cc(Br)c(S(=O)(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)cc1OC.
What is the InChIKey of 2-bromo-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4,5-dimethoxybenzenesulfonamide?
The InChIKey is BBVAUNNMRCZOSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrClN2O4S2/c1-24-14-7-12(18)16(8-15(14)25-2)27(22,23)21-17-20-13(9-26-17)10-3-5-11(19)6-4-10/h3-9H,1-2H3,(H,20,21).
What are the key properties of 2-bromo-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4,5-dimethoxybenzenesulfonamide?
2-bromo-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4,5-dimethoxybenzenesulfonamide has a molecular weight of 489.80 g/mol, XLogP of 5.04, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4,5-dimethoxybenzenesulfonamide is sourced from PubChem (CID 112773655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).