4-[2-[2-[(4-chlorophenyl)sulfonyl-heptylamino]phenyl]ethyl]benzoic acid

C28H32ClNO4S — CID 11540820

IUPAC4-[2-[2-[(4-chlorophenyl)sulfonyl-heptylamino]phenyl]ethyl]benzoic acid
SMILESCCCCCCCN(c1ccccc1CCc1ccc(C(=O)O)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C28H32ClNO4S/c1-2-3-4-5-8-21-30(35(33,34)26-19-17-25(29)18-20-26)27-10-7-6-9-23(27)14-11-22-12-15-24(16-13-22)28(31)32/h6-7,9-10,12-13,15-20H,2-5,8,11,14,21H2,1H3,(H,31,32)
InChIKeyUEYPJHMBFWZQSI-UHFFFAOYSA-N
MW514.09 g/mol
LogP6.99
Rot. Bonds13

About 4-[2-[2-[(4-chlorophenyl)sulfonyl-heptylamino]phenyl]ethyl]benzoic acid

4-[2-[2-[(4-chlorophenyl)sulfonyl-heptylamino]phenyl]ethyl]benzoic acid (PubChem CID 11540820) has the molecular formula C28H32ClNO4S and a molecular weight of 514.09 g/mol. Its IUPAC name is 4-[2-[2-[(4-chlorophenyl)sulfonyl-heptylamino]phenyl]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[2-[(4-chlorophenyl)sulfonyl-heptylamino]phenyl]ethyl]benzoic acid
PubChem CID11540820
Molecular FormulaC28H32ClNO4S
Molecular Weight514.09 g/mol
Exact Mass513.17
IUPAC Name4-[2-[2-[(4-chlorophenyl)sulfonyl-heptylamino]phenyl]ethyl]benzoic acid
SMILESCCCCCCCN(c1ccccc1CCc1ccc(C(=O)O)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C28H32ClNO4S/c1-2-3-4-5-8-21-30(35(33,34)26-19-17-25(29)18-20-26)27-10-7-6-9-23(27)14-11-22-12-15-24(16-13-22)28(31)32/h6-7,9-10,12-13,15-20H,2-5,8,11,14,21H2,1H3,(H,31,32)
InChIKeyUEYPJHMBFWZQSI-UHFFFAOYSA-N
XLogP6.99
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.09
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[(4-chlorophenyl)sulfonyl-heptylamino]phenyl]ethyl]benzoic acid?
The IUPAC name of 4-[2-[2-[(4-chlorophenyl)sulfonyl-heptylamino]phenyl]ethyl]benzoic acid (CID 11540820) is 4-[2-[2-[(4-chlorophenyl)sulfonyl-heptylamino]phenyl]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[2-[(4-chlorophenyl)sulfonyl-heptylamino]phenyl]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[2-[(4-chlorophenyl)sulfonyl-heptylamino]phenyl]ethyl]benzoic acid is CCCCCCCN(c1ccccc1CCc1ccc(C(=O)O)cc1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-[2-[2-[(4-chlorophenyl)sulfonyl-heptylamino]phenyl]ethyl]benzoic acid?
The InChIKey is UEYPJHMBFWZQSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClNO4S/c1-2-3-4-5-8-21-30(35(33,34)26-19-17-25(29)18-20-26)27-10-7-6-9-23(27)14-11-22-12-15-24(16-13-22)28(31)32/h6-7,9-10,12-13,15-20H,2-5,8,11,14,21H2,1H3,(H,31,32).
What are the key properties of 4-[2-[2-[(4-chlorophenyl)sulfonyl-heptylamino]phenyl]ethyl]benzoic acid?
4-[2-[2-[(4-chlorophenyl)sulfonyl-heptylamino]phenyl]ethyl]benzoic acid has a molecular weight of 514.09 g/mol, XLogP of 6.99, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[(4-chlorophenyl)sulfonyl-heptylamino]phenyl]ethyl]benzoic acid is sourced from PubChem (CID 11540820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).