2-(4-cyclohexylpiperazin-1-yl)-5-[(4-propan-2-ylphenyl)sulfonylamino]benzoic acid

C26H35N3O4S — CID 50766013

IUPAC2-(4-cyclohexylpiperazin-1-yl)-5-[(4-propan-2-ylphenyl)sulfonylamino]benzoic acid
SMILESCC(C)c1ccc(S(=O)(=O)Nc2ccc(N3CCN(C4CCCCC4)CC3)c(C(=O)O)c2)cc1
InChIInChI=1S/C26H35N3O4S/c1-19(2)20-8-11-23(12-9-20)34(32,33)27-21-10-13-25(24(18-21)26(30)31)29-16-14-28(15-17-29)22-6-4-3-5-7-22/h8-13,18-19,22,27H,3-7,14-17H2,1-2H3,(H,30,31)
InChIKeyIOAQCLSHNVUPIT-UHFFFAOYSA-N
MW485.65 g/mol
LogP4.76
Rot. Bonds7

About 2-(4-cyclohexylpiperazin-1-yl)-5-[(4-propan-2-ylphenyl)sulfonylamino]benzoic acid

2-(4-cyclohexylpiperazin-1-yl)-5-[(4-propan-2-ylphenyl)sulfonylamino]benzoic acid (PubChem CID 50766013) has the molecular formula C26H35N3O4S and a molecular weight of 485.65 g/mol. Its IUPAC name is 2-(4-cyclohexylpiperazin-1-yl)-5-[(4-propan-2-ylphenyl)sulfonylamino]benzoic acid.

Molecular Properties

Compound Name2-(4-cyclohexylpiperazin-1-yl)-5-[(4-propan-2-ylphenyl)sulfonylamino]benzoic acid
PubChem CID50766013
Molecular FormulaC26H35N3O4S
Molecular Weight485.65 g/mol
Exact Mass485.23
IUPAC Name2-(4-cyclohexylpiperazin-1-yl)-5-[(4-propan-2-ylphenyl)sulfonylamino]benzoic acid
SMILESCC(C)c1ccc(S(=O)(=O)Nc2ccc(N3CCN(C4CCCCC4)CC3)c(C(=O)O)c2)cc1
InChIInChI=1S/C26H35N3O4S/c1-19(2)20-8-11-23(12-9-20)34(32,33)27-21-10-13-25(24(18-21)26(30)31)29-16-14-28(15-17-29)22-6-4-3-5-7-22/h8-13,18-19,22,27H,3-7,14-17H2,1-2H3,(H,30,31)
InChIKeyIOAQCLSHNVUPIT-UHFFFAOYSA-N
XLogP4.76
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.65
LogP ≤ 54.76
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
5-[(4-propan-2-ylphenyl)sulfonylamino]-2-(4-propylpiperazin-1-yl)benzoic acid
CID 50766170
5-[(3-chloro-2-methylphenyl)sulfonylamino]-2-(4-cyclohexylpiperazin-1-yl)benzoic acid
CID 50766047
5-[(4-propan-2-ylphenyl)sulfonylamino]-2-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid
CID 92887985
5-[(3,4-dimethylphenyl)sulfonylamino]-2-(4-piperidin-1-ylpiperidin-1-yl)benzoic acid
CID 50766785
5-[(4-methylphenyl)sulfonylamino]-2-pyrrolidin-1-ylbenzoic acid
CID 169370562
5-(benzenesulfonamido)-2-(4-methylpiperazin-1-yl)benzoic acid
CID 50766128
5-[(3-fluorophenyl)sulfonylamino]-2-(4-piperidin-1-ylpiperidin-1-yl)benzoic acid
CID 50766797
2-(azocan-1-yl)-5-[(4-propan-2-ylphenyl)sulfonylamino]pyridine-3-carboxylic acid
CID 53024798
2-[4-(3-chlorophenyl)piperazin-1-yl]-5-[(4-methylphenyl)sulfonylamino]benzoic acid
CID 50766095
N-(oxolan-2-ylmethyl)-2-piperazin-1-yl-5-[(4-propan-2-ylphenyl)sulfonylamino]benzamide
CID 46379625
2-(azepan-1-yl)-5-[(4-fluorophenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146055154

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclohexylpiperazin-1-yl)-5-[(4-propan-2-ylphenyl)sulfonylamino]benzoic acid?
The IUPAC name of 2-(4-cyclohexylpiperazin-1-yl)-5-[(4-propan-2-ylphenyl)sulfonylamino]benzoic acid (CID 50766013) is 2-(4-cyclohexylpiperazin-1-yl)-5-[(4-propan-2-ylphenyl)sulfonylamino]benzoic acid.
What is the SMILES notation for 2-(4-cyclohexylpiperazin-1-yl)-5-[(4-propan-2-ylphenyl)sulfonylamino]benzoic acid?
The canonical SMILES for 2-(4-cyclohexylpiperazin-1-yl)-5-[(4-propan-2-ylphenyl)sulfonylamino]benzoic acid is CC(C)c1ccc(S(=O)(=O)Nc2ccc(N3CCN(C4CCCCC4)CC3)c(C(=O)O)c2)cc1.
What is the InChIKey of 2-(4-cyclohexylpiperazin-1-yl)-5-[(4-propan-2-ylphenyl)sulfonylamino]benzoic acid?
The InChIKey is IOAQCLSHNVUPIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O4S/c1-19(2)20-8-11-23(12-9-20)34(32,33)27-21-10-13-25(24(18-21)26(30)31)29-16-14-28(15-17-29)22-6-4-3-5-7-22/h8-13,18-19,22,27H,3-7,14-17H2,1-2H3,(H,30,31).
What are the key properties of 2-(4-cyclohexylpiperazin-1-yl)-5-[(4-propan-2-ylphenyl)sulfonylamino]benzoic acid?
2-(4-cyclohexylpiperazin-1-yl)-5-[(4-propan-2-ylphenyl)sulfonylamino]benzoic acid has a molecular weight of 485.65 g/mol, XLogP of 4.76, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclohexylpiperazin-1-yl)-5-[(4-propan-2-ylphenyl)sulfonylamino]benzoic acid is sourced from PubChem (CID 50766013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).