2-[(4-cyclohexylphenyl)sulfonylamino]-5-(2-phenylethylsulfanyl)benzoic acid

C27H29NO4S2 — CID 122622711

IUPAC2-[(4-cyclohexylphenyl)sulfonylamino]-5-(2-phenylethylsulfanyl)benzoic acid
SMILESO=C(O)c1cc(SCCc2ccccc2)ccc1NS(=O)(=O)c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C27H29NO4S2/c29-27(30)25-19-23(33-18-17-20-7-3-1-4-8-20)13-16-26(25)28-34(31,32)24-14-11-22(12-15-24)21-9-5-2-6-10-21/h1,3-4,7-8,11-16,19,21,28H,2,5-6,9-10,17-18H2,(H,29,30)
InChIKeyAFQRCYMVRHWZKV-UHFFFAOYSA-N
MW495.67 g/mol
LogP6.57
Rot. Bonds9

About 2-[(4-cyclohexylphenyl)sulfonylamino]-5-(2-phenylethylsulfanyl)benzoic acid

2-[(4-cyclohexylphenyl)sulfonylamino]-5-(2-phenylethylsulfanyl)benzoic acid (PubChem CID 122622711) has the molecular formula C27H29NO4S2 and a molecular weight of 495.67 g/mol. Its IUPAC name is 2-[(4-cyclohexylphenyl)sulfonylamino]-5-(2-phenylethylsulfanyl)benzoic acid.

Molecular Properties

Compound Name2-[(4-cyclohexylphenyl)sulfonylamino]-5-(2-phenylethylsulfanyl)benzoic acid
PubChem CID122622711
Molecular FormulaC27H29NO4S2
Molecular Weight495.67 g/mol
Exact Mass495.15
IUPAC Name2-[(4-cyclohexylphenyl)sulfonylamino]-5-(2-phenylethylsulfanyl)benzoic acid
SMILESO=C(O)c1cc(SCCc2ccccc2)ccc1NS(=O)(=O)c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C27H29NO4S2/c29-27(30)25-19-23(33-18-17-20-7-3-1-4-8-20)13-16-26(25)28-34(31,32)24-14-11-22(12-15-24)21-9-5-2-6-10-21/h1,3-4,7-8,11-16,19,21,28H,2,5-6,9-10,17-18H2,(H,29,30)
InChIKeyAFQRCYMVRHWZKV-UHFFFAOYSA-N
XLogP6.57
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.67
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-((2-Naphthalenylsulfonyl)amino)benzoic acid
CID 4798771
2-{[(Naphthalen-2-yl)sulfonyl]amino}-5-[(2-phenylethyl)sulfanyl]benzoic acid
CID 122623097
Cp-778875
CID 11532289
2-[[4-(carboxymethyl)phenyl]sulfonylamino]benzoic Acid
CID 2380133
3-[(2-carboxyphenyl)sulfamoyl]benzoic Acid
CID 746292
2-[(4-Bromophenyl)sulfonylamino]-5-(2-phenylethylsulfanyl)benzoic acid
CID 122622803
5-(2-Phenylethylsulfanyl)-2-[(4-phenylphenyl)sulfonylamino]benzoic acid
CID 122623143
2-[(4-Benzylpiperazin-1-yl)sulfonylamino]-5-(2-phenylethylsulfanyl)benzoic acid
CID 122623413
3-[(2-phenylphenyl)sulfamoyl]benzoic Acid
CID 2095484
3-[(2-Benzylphenyl)sulfamoyl]benzoic acid
CID 2478696
5-(2-Phenylethylsulfanyl)-2-[(4-phenylpiperidin-1-yl)sulfonylamino]benzoic acid
CID 155522698
4-[[4-(3,4-Dimethylphenyl)sulfanylphenyl]sulfonylamino]benzoic acid
CID 4854242

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyclohexylphenyl)sulfonylamino]-5-(2-phenylethylsulfanyl)benzoic acid?
The IUPAC name of 2-[(4-cyclohexylphenyl)sulfonylamino]-5-(2-phenylethylsulfanyl)benzoic acid (CID 122622711) is 2-[(4-cyclohexylphenyl)sulfonylamino]-5-(2-phenylethylsulfanyl)benzoic acid.
What is the SMILES notation for 2-[(4-cyclohexylphenyl)sulfonylamino]-5-(2-phenylethylsulfanyl)benzoic acid?
The canonical SMILES for 2-[(4-cyclohexylphenyl)sulfonylamino]-5-(2-phenylethylsulfanyl)benzoic acid is O=C(O)c1cc(SCCc2ccccc2)ccc1NS(=O)(=O)c1ccc(C2CCCCC2)cc1.
What is the InChIKey of 2-[(4-cyclohexylphenyl)sulfonylamino]-5-(2-phenylethylsulfanyl)benzoic acid?
The InChIKey is AFQRCYMVRHWZKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO4S2/c29-27(30)25-19-23(33-18-17-20-7-3-1-4-8-20)13-16-26(25)28-34(31,32)24-14-11-22(12-15-24)21-9-5-2-6-10-21/h1,3-4,7-8,11-16,19,21,28H,2,5-6,9-10,17-18H2,(H,29,30).
What are the key properties of 2-[(4-cyclohexylphenyl)sulfonylamino]-5-(2-phenylethylsulfanyl)benzoic acid?
2-[(4-cyclohexylphenyl)sulfonylamino]-5-(2-phenylethylsulfanyl)benzoic acid has a molecular weight of 495.67 g/mol, XLogP of 6.57, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyclohexylphenyl)sulfonylamino]-5-(2-phenylethylsulfanyl)benzoic acid is sourced from PubChem (CID 122622711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).