2-chloro-N-(2,3-dimethylphenyl)-5-[4-(4-methoxyphenyl)piperazine-1-carbonyl]benzenesulfonamide

C26H28ClN3O4S — CID 5178494

IUPAC2-chloro-N-(2,3-dimethylphenyl)-5-[4-(4-methoxyphenyl)piperazine-1-carbonyl]benzenesulfonamide
SMILESCOc1ccc(N2CCN(C(=O)c3ccc(Cl)c(S(=O)(=O)Nc4cccc(C)c4C)c3)CC2)cc1
InChIInChI=1S/C26H28ClN3O4S/c1-18-5-4-6-24(19(18)2)28-35(32,33)25-17-20(7-12-23(25)27)26(31)30-15-13-29(14-16-30)21-8-10-22(34-3)11-9-21/h4-12,17,28H,13-16H2,1-3H3
InChIKeyIXLUIWJCOOCQKW-UHFFFAOYSA-N
MW514.05 g/mol
LogP4.73
Rot. Bonds6

About 2-chloro-N-(2,3-dimethylphenyl)-5-[4-(4-methoxyphenyl)piperazine-1-carbonyl]benzenesulfonamide

2-chloro-N-(2,3-dimethylphenyl)-5-[4-(4-methoxyphenyl)piperazine-1-carbonyl]benzenesulfonamide (PubChem CID 5178494) has the molecular formula C26H28ClN3O4S and a molecular weight of 514.05 g/mol. Its IUPAC name is 2-chloro-N-(2,3-dimethylphenyl)-5-[4-(4-methoxyphenyl)piperazine-1-carbonyl]benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-(2,3-dimethylphenyl)-5-[4-(4-methoxyphenyl)piperazine-1-carbonyl]benzenesulfonamide
PubChem CID5178494
Molecular FormulaC26H28ClN3O4S
Molecular Weight514.05 g/mol
Exact Mass513.15
IUPAC Name2-chloro-N-(2,3-dimethylphenyl)-5-[4-(4-methoxyphenyl)piperazine-1-carbonyl]benzenesulfonamide
SMILESCOc1ccc(N2CCN(C(=O)c3ccc(Cl)c(S(=O)(=O)Nc4cccc(C)c4C)c3)CC2)cc1
InChIInChI=1S/C26H28ClN3O4S/c1-18-5-4-6-24(19(18)2)28-35(32,33)25-17-20(7-12-23(25)27)26(31)30-15-13-29(14-16-30)21-8-10-22(34-3)11-9-21/h4-12,17,28H,13-16H2,1-3H3
InChIKeyIXLUIWJCOOCQKW-UHFFFAOYSA-N
XLogP4.73
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.05
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-(2,3-dimethylphenyl)-5-(morpholine-4-carbonyl)benzenesulfonamide
CID 1289241
2-chloro-5-[4-(4-methoxyphenyl)piperazine-1-carbonyl]benzenesulfonamide
CID 4790784
5-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2-methyl-N-(3-methylphenyl)benzenesulfonamide
CID 2982299
N-(3,4-dimethylphenyl)-5-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2-methylbenzenesulfonamide
CID 126415422
N-(2,3-dimethylphenyl)-5-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2-methylbenzenesulfonamide
CID 2226912
2-chloro-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-N-[2-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide
CID 4173516
5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-N-(4-methoxyphenyl)-2-methylbenzenesulfonamide
CID 2441786
5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-chloro-N-(2,3-dimethylphenyl)benzenesulfonamide
CID 126415647
2-chloro-5-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-N-[2-[4-(2-methoxyphenyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide
CID 3449312
4-chloro-3-[(2,3-dimethylphenyl)sulfamoyl]-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]benzamide
CID 93486374
4-[4-(4-methoxyphenyl)piperazin-1-yl]-3-[(2-methylphenyl)sulfonylamino]benzoic acid
CID 46291945
(4-chloro-3-methylsulfonylphenyl)-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone
CID 78777646

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2,3-dimethylphenyl)-5-[4-(4-methoxyphenyl)piperazine-1-carbonyl]benzenesulfonamide?
The IUPAC name of 2-chloro-N-(2,3-dimethylphenyl)-5-[4-(4-methoxyphenyl)piperazine-1-carbonyl]benzenesulfonamide (CID 5178494) is 2-chloro-N-(2,3-dimethylphenyl)-5-[4-(4-methoxyphenyl)piperazine-1-carbonyl]benzenesulfonamide.
What is the SMILES notation for 2-chloro-N-(2,3-dimethylphenyl)-5-[4-(4-methoxyphenyl)piperazine-1-carbonyl]benzenesulfonamide?
The canonical SMILES for 2-chloro-N-(2,3-dimethylphenyl)-5-[4-(4-methoxyphenyl)piperazine-1-carbonyl]benzenesulfonamide is COc1ccc(N2CCN(C(=O)c3ccc(Cl)c(S(=O)(=O)Nc4cccc(C)c4C)c3)CC2)cc1.
What is the InChIKey of 2-chloro-N-(2,3-dimethylphenyl)-5-[4-(4-methoxyphenyl)piperazine-1-carbonyl]benzenesulfonamide?
The InChIKey is IXLUIWJCOOCQKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN3O4S/c1-18-5-4-6-24(19(18)2)28-35(32,33)25-17-20(7-12-23(25)27)26(31)30-15-13-29(14-16-30)21-8-10-22(34-3)11-9-21/h4-12,17,28H,13-16H2,1-3H3.
What are the key properties of 2-chloro-N-(2,3-dimethylphenyl)-5-[4-(4-methoxyphenyl)piperazine-1-carbonyl]benzenesulfonamide?
2-chloro-N-(2,3-dimethylphenyl)-5-[4-(4-methoxyphenyl)piperazine-1-carbonyl]benzenesulfonamide has a molecular weight of 514.05 g/mol, XLogP of 4.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2,3-dimethylphenyl)-5-[4-(4-methoxyphenyl)piperazine-1-carbonyl]benzenesulfonamide is sourced from PubChem (CID 5178494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).