5-[(3-chloro-2-methylphenyl)sulfonylamino]-2-(4-cyclohexylpiperazin-1-yl)benzoic acid

C24H30ClN3O4S — CID 50766047

IUPAC5-[(3-chloro-2-methylphenyl)sulfonylamino]-2-(4-cyclohexylpiperazin-1-yl)benzoic acid
SMILESCc1c(Cl)cccc1S(=O)(=O)Nc1ccc(N2CCN(C3CCCCC3)CC2)c(C(=O)O)c1
InChIInChI=1S/C24H30ClN3O4S/c1-17-21(25)8-5-9-23(17)33(31,32)26-18-10-11-22(20(16-18)24(29)30)28-14-12-27(13-15-28)19-6-3-2-4-7-19/h5,8-11,16,19,26H,2-4,6-7,12-15H2,1H3,(H,29,30)
InChIKeyFUBPHINBWOANSD-UHFFFAOYSA-N
MW492.04 g/mol
LogP4.60
Rot. Bonds6

About 5-[(3-chloro-2-methylphenyl)sulfonylamino]-2-(4-cyclohexylpiperazin-1-yl)benzoic acid

5-[(3-chloro-2-methylphenyl)sulfonylamino]-2-(4-cyclohexylpiperazin-1-yl)benzoic acid (PubChem CID 50766047) has the molecular formula C24H30ClN3O4S and a molecular weight of 492.04 g/mol. Its IUPAC name is 5-[(3-chloro-2-methylphenyl)sulfonylamino]-2-(4-cyclohexylpiperazin-1-yl)benzoic acid.

Molecular Properties

Compound Name5-[(3-chloro-2-methylphenyl)sulfonylamino]-2-(4-cyclohexylpiperazin-1-yl)benzoic acid
PubChem CID50766047
Molecular FormulaC24H30ClN3O4S
Molecular Weight492.04 g/mol
Exact Mass491.16
IUPAC Name5-[(3-chloro-2-methylphenyl)sulfonylamino]-2-(4-cyclohexylpiperazin-1-yl)benzoic acid
SMILESCc1c(Cl)cccc1S(=O)(=O)Nc1ccc(N2CCN(C3CCCCC3)CC2)c(C(=O)O)c1
InChIInChI=1S/C24H30ClN3O4S/c1-17-21(25)8-5-9-23(17)33(31,32)26-18-10-11-22(20(16-18)24(29)30)28-14-12-27(13-15-28)19-6-3-2-4-7-19/h5,8-11,16,19,26H,2-4,6-7,12-15H2,1H3,(H,29,30)
InChIKeyFUBPHINBWOANSD-UHFFFAOYSA-N
XLogP4.60
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.04
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-(4-cyclohexylpiperazin-1-yl)-5-[(3,4-dimethylphenyl)sulfonylamino]benzoic acid
CID 50766012
2-(4-cyclohexylpiperazin-1-yl)-5-[(4-propan-2-ylphenyl)sulfonylamino]benzoic acid
CID 50766013
5-[(3,4-dimethylphenyl)sulfonylamino]-2-(4-piperidin-1-ylpiperidin-1-yl)benzoic acid
CID 50766785
5-[(3-fluorophenyl)sulfonylamino]-2-(4-piperidin-1-ylpiperidin-1-yl)benzoic acid
CID 50766797
2-(azocan-1-yl)-5-[(2-methylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146055335
5-[(2-chlorophenyl)sulfonylamino]-2-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid
CID 92887995
2-(azocan-1-yl)-5-[(5-fluoro-2-methylphenyl)sulfonylamino]benzoic acid
CID 46292221
2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-[(2,4-dimethylphenyl)sulfonylamino]benzoic acid
CID 46291639
2-[4-(3-chlorophenyl)piperazin-1-yl]-5-[(4-methylphenyl)sulfonylamino]benzoic acid
CID 50766095
5-[(4-methylphenyl)sulfonylamino]-2-pyrrolidin-1-ylbenzoic acid
CID 169370562
2-[4-(2-fluorophenyl)piperazin-1-yl]-5-[(2-methylphenyl)sulfonylamino]benzoic acid
CID 50766347
3-chloro-N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-2-methylbenzenesulfonamide
CID 60532701

Frequently Asked Questions

What is the IUPAC name of 5-[(3-chloro-2-methylphenyl)sulfonylamino]-2-(4-cyclohexylpiperazin-1-yl)benzoic acid?
The IUPAC name of 5-[(3-chloro-2-methylphenyl)sulfonylamino]-2-(4-cyclohexylpiperazin-1-yl)benzoic acid (CID 50766047) is 5-[(3-chloro-2-methylphenyl)sulfonylamino]-2-(4-cyclohexylpiperazin-1-yl)benzoic acid.
What is the SMILES notation for 5-[(3-chloro-2-methylphenyl)sulfonylamino]-2-(4-cyclohexylpiperazin-1-yl)benzoic acid?
The canonical SMILES for 5-[(3-chloro-2-methylphenyl)sulfonylamino]-2-(4-cyclohexylpiperazin-1-yl)benzoic acid is Cc1c(Cl)cccc1S(=O)(=O)Nc1ccc(N2CCN(C3CCCCC3)CC2)c(C(=O)O)c1.
What is the InChIKey of 5-[(3-chloro-2-methylphenyl)sulfonylamino]-2-(4-cyclohexylpiperazin-1-yl)benzoic acid?
The InChIKey is FUBPHINBWOANSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN3O4S/c1-17-21(25)8-5-9-23(17)33(31,32)26-18-10-11-22(20(16-18)24(29)30)28-14-12-27(13-15-28)19-6-3-2-4-7-19/h5,8-11,16,19,26H,2-4,6-7,12-15H2,1H3,(H,29,30).
What are the key properties of 5-[(3-chloro-2-methylphenyl)sulfonylamino]-2-(4-cyclohexylpiperazin-1-yl)benzoic acid?
5-[(3-chloro-2-methylphenyl)sulfonylamino]-2-(4-cyclohexylpiperazin-1-yl)benzoic acid has a molecular weight of 492.04 g/mol, XLogP of 4.60, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chloro-2-methylphenyl)sulfonylamino]-2-(4-cyclohexylpiperazin-1-yl)benzoic acid is sourced from PubChem (CID 50766047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).