3-[(4-cyclohexylphenyl)sulfonylamino]benzoic acid

C19H21NO4S — CID 1069254

IUPAC3-[(4-cyclohexylphenyl)sulfonylamino]benzoic acid
SMILESO=C(O)c1cccc(NS(=O)(=O)c2ccc(C3CCCCC3)cc2)c1
InChIInChI=1S/C19H21NO4S/c21-19(22)16-7-4-8-17(13-16)20-25(23,24)18-11-9-15(10-12-18)14-5-2-1-3-6-14/h4,7-14,20H,1-3,5-6H2,(H,21,22)
InChIKeyYTWOZNGJONKVTQ-UHFFFAOYSA-N
MW359.45 g/mol
LogP4.23
Rot. Bonds5

About 3-[(4-cyclohexylphenyl)sulfonylamino]benzoic acid

3-[(4-cyclohexylphenyl)sulfonylamino]benzoic acid (PubChem CID 1069254) has the molecular formula C19H21NO4S and a molecular weight of 359.45 g/mol. Its IUPAC name is 3-[(4-cyclohexylphenyl)sulfonylamino]benzoic acid.

Molecular Properties

Compound Name3-[(4-cyclohexylphenyl)sulfonylamino]benzoic acid
PubChem CID1069254
Molecular FormulaC19H21NO4S
Molecular Weight359.45 g/mol
Exact Mass359.12
IUPAC Name3-[(4-cyclohexylphenyl)sulfonylamino]benzoic acid
SMILESO=C(O)c1cccc(NS(=O)(=O)c2ccc(C3CCCCC3)cc2)c1
InChIInChI=1S/C19H21NO4S/c21-19(22)16-7-4-8-17(13-16)20-25(23,24)18-11-9-15(10-12-18)14-5-2-1-3-6-14/h4,7-14,20H,1-3,5-6H2,(H,21,22)
InChIKeyYTWOZNGJONKVTQ-UHFFFAOYSA-N
XLogP4.23
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-cyclohexylphenyl)sulfonylamino]benzoic acid?
The IUPAC name of 3-[(4-cyclohexylphenyl)sulfonylamino]benzoic acid (CID 1069254) is 3-[(4-cyclohexylphenyl)sulfonylamino]benzoic acid.
What is the SMILES notation for 3-[(4-cyclohexylphenyl)sulfonylamino]benzoic acid?
The canonical SMILES for 3-[(4-cyclohexylphenyl)sulfonylamino]benzoic acid is O=C(O)c1cccc(NS(=O)(=O)c2ccc(C3CCCCC3)cc2)c1.
What is the InChIKey of 3-[(4-cyclohexylphenyl)sulfonylamino]benzoic acid?
The InChIKey is YTWOZNGJONKVTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4S/c21-19(22)16-7-4-8-17(13-16)20-25(23,24)18-11-9-15(10-12-18)14-5-2-1-3-6-14/h4,7-14,20H,1-3,5-6H2,(H,21,22).
What are the key properties of 3-[(4-cyclohexylphenyl)sulfonylamino]benzoic acid?
3-[(4-cyclohexylphenyl)sulfonylamino]benzoic acid has a molecular weight of 359.45 g/mol, XLogP of 4.23, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-cyclohexylphenyl)sulfonylamino]benzoic acid is sourced from PubChem (CID 1069254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).