4-[4-[1-[(4-chlorophenyl)sulfonylamino]-6-phenylhexyl]phenyl]butanoic acid

C28H32ClNO4S — CID 23353783

IUPAC4-[4-[1-[(4-chlorophenyl)sulfonylamino]-6-phenylhexyl]phenyl]butanoic acid
SMILESO=C(O)CCCc1ccc(C(CCCCCc2ccccc2)NS(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C28H32ClNO4S/c29-25-18-20-26(21-19-25)35(33,34)30-27(12-6-2-5-10-22-8-3-1-4-9-22)24-16-14-23(15-17-24)11-7-13-28(31)32/h1,3-4,8-9,14-21,27,30H,2,5-7,10-13H2,(H,31,32)
InChIKeySNUFZJPFKQIBNX-UHFFFAOYSA-N
MW514.09 g/mol
LogP6.57
Rot. Bonds14

About 4-[4-[1-[(4-chlorophenyl)sulfonylamino]-6-phenylhexyl]phenyl]butanoic acid

4-[4-[1-[(4-chlorophenyl)sulfonylamino]-6-phenylhexyl]phenyl]butanoic acid (PubChem CID 23353783) has the molecular formula C28H32ClNO4S and a molecular weight of 514.09 g/mol. Its IUPAC name is 4-[4-[1-[(4-chlorophenyl)sulfonylamino]-6-phenylhexyl]phenyl]butanoic acid.

Molecular Properties

Compound Name4-[4-[1-[(4-chlorophenyl)sulfonylamino]-6-phenylhexyl]phenyl]butanoic acid
PubChem CID23353783
Molecular FormulaC28H32ClNO4S
Molecular Weight514.09 g/mol
Exact Mass513.17
IUPAC Name4-[4-[1-[(4-chlorophenyl)sulfonylamino]-6-phenylhexyl]phenyl]butanoic acid
SMILESO=C(O)CCCc1ccc(C(CCCCCc2ccccc2)NS(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C28H32ClNO4S/c29-25-18-20-26(21-19-25)35(33,34)30-27(12-6-2-5-10-22-8-3-1-4-9-22)24-16-14-23(15-17-24)11-7-13-28(31)32/h1,3-4,8-9,14-21,27,30H,2,5-7,10-13H2,(H,31,32)
InChIKeySNUFZJPFKQIBNX-UHFFFAOYSA-N
XLogP6.57
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.09
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[4-[1-[(4-chlorophenyl)sulfonylamino]-6-fluorohexyl]phenyl]butanoate
CID 67579791
8-[(4-chlorophenyl)sulfonylamino]-8-[4-(trifluoromethyl)phenyl]octanoic acid
CID 139616892
4-[4-[1-[(4-chlorophenyl)sulfonylamino]-2-cyclohexylethyl]phenyl]butanoic acid
CID 10790279
ethyl 4-[4-[1-[(4-chlorophenyl)sulfonylamino]hexyl]phenyl]butanoate
CID 23353907
ethyl 4-[4-[1-[(4-chlorophenyl)sulfonylamino]-2-phenylethyl]phenyl]butanoate
CID 23353743
8-[(4-chlorophenyl)sulfonylamino]-8-(3-fluorophenyl)octanoic acid
CID 139616948
methyl 5-[4-[1-[(4-chlorophenyl)sulfonylamino]-5-methylhexyl]phenyl]pentanoate
CID 23353761
N-[1-(4-chlorophenyl)-3-phenylpropyl]-4-methylbenzenesulfonamide
CID 102575603
methyl 4-[4-[1-[(4-chlorophenyl)sulfonylamino]-3-(4-fluorophenyl)propyl]phenyl]butanoate
CID 23353815
4-[4-[[(4-chlorophenyl)sulfonylamino]-(3-fluorophenyl)methyl]phenyl]butanoic acid
CID 10837737
methyl 4-[4-[1-[(4-chlorophenyl)sulfonylamino]-5-cyclohexylpentyl]phenyl]butanoate
CID 10602029
4-[5-[1-[(4-chlorophenyl)sulfonylamino]-6-fluorohexyl]thiophen-2-yl]butanoic acid
CID 67579336

Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-[(4-chlorophenyl)sulfonylamino]-6-phenylhexyl]phenyl]butanoic acid?
The IUPAC name of 4-[4-[1-[(4-chlorophenyl)sulfonylamino]-6-phenylhexyl]phenyl]butanoic acid (CID 23353783) is 4-[4-[1-[(4-chlorophenyl)sulfonylamino]-6-phenylhexyl]phenyl]butanoic acid.
What is the SMILES notation for 4-[4-[1-[(4-chlorophenyl)sulfonylamino]-6-phenylhexyl]phenyl]butanoic acid?
The canonical SMILES for 4-[4-[1-[(4-chlorophenyl)sulfonylamino]-6-phenylhexyl]phenyl]butanoic acid is O=C(O)CCCc1ccc(C(CCCCCc2ccccc2)NS(=O)(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-[4-[1-[(4-chlorophenyl)sulfonylamino]-6-phenylhexyl]phenyl]butanoic acid?
The InChIKey is SNUFZJPFKQIBNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClNO4S/c29-25-18-20-26(21-19-25)35(33,34)30-27(12-6-2-5-10-22-8-3-1-4-9-22)24-16-14-23(15-17-24)11-7-13-28(31)32/h1,3-4,8-9,14-21,27,30H,2,5-7,10-13H2,(H,31,32).
What are the key properties of 4-[4-[1-[(4-chlorophenyl)sulfonylamino]-6-phenylhexyl]phenyl]butanoic acid?
4-[4-[1-[(4-chlorophenyl)sulfonylamino]-6-phenylhexyl]phenyl]butanoic acid has a molecular weight of 514.09 g/mol, XLogP of 6.57, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-[(4-chlorophenyl)sulfonylamino]-6-phenylhexyl]phenyl]butanoic acid is sourced from PubChem (CID 23353783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).