2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-[(4-heptylbenzoyl)amino]pentanoic acid

C31H37ClN2O5S — CID 18682789

IUPAC2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-[(4-heptylbenzoyl)amino]pentanoic acid
SMILESCCCCCCCc1ccc(C(=O)NCCCC(NS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)cc2)C(=O)O)cc1
InChIInChI=1S/C31H37ClN2O5S/c1-2-3-4-5-6-8-23-10-12-26(13-11-23)30(35)33-22-7-9-29(31(36)37)34-40(38,39)28-20-16-25(17-21-28)24-14-18-27(32)19-15-24/h10-21,29,34H,2-9,22H2,1H3,(H,33,35)(H,36,37)
InChIKeyQQFRYIHEBTXPKG-UHFFFAOYSA-N
MW585.17 g/mol
LogP6.46
Rot. Bonds16

About 2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-[(4-heptylbenzoyl)amino]pentanoic acid

2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-[(4-heptylbenzoyl)amino]pentanoic acid (PubChem CID 18682789) has the molecular formula C31H37ClN2O5S and a molecular weight of 585.17 g/mol. Its IUPAC name is 2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-[(4-heptylbenzoyl)amino]pentanoic acid.

Molecular Properties

Compound Name2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-[(4-heptylbenzoyl)amino]pentanoic acid
PubChem CID18682789
Molecular FormulaC31H37ClN2O5S
Molecular Weight585.17 g/mol
Exact Mass584.21
IUPAC Name2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-[(4-heptylbenzoyl)amino]pentanoic acid
SMILESCCCCCCCc1ccc(C(=O)NCCCC(NS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)cc2)C(=O)O)cc1
InChIInChI=1S/C31H37ClN2O5S/c1-2-3-4-5-6-8-23-10-12-26(13-11-23)30(35)33-22-7-9-29(31(36)37)34-40(38,39)28-20-16-25(17-21-28)24-14-18-27(32)19-15-24/h10-21,29,34H,2-9,22H2,1H3,(H,33,35)(H,36,37)
InChIKeyQQFRYIHEBTXPKG-UHFFFAOYSA-N
XLogP6.46
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.17
LogP ≤ 56.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-[(4-heptylbenzoyl)amino]pentanoic acid?
The IUPAC name of 2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-[(4-heptylbenzoyl)amino]pentanoic acid (CID 18682789) is 2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-[(4-heptylbenzoyl)amino]pentanoic acid.
What is the SMILES notation for 2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-[(4-heptylbenzoyl)amino]pentanoic acid?
The canonical SMILES for 2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-[(4-heptylbenzoyl)amino]pentanoic acid is CCCCCCCc1ccc(C(=O)NCCCC(NS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)cc2)C(=O)O)cc1.
What is the InChIKey of 2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-[(4-heptylbenzoyl)amino]pentanoic acid?
The InChIKey is QQFRYIHEBTXPKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37ClN2O5S/c1-2-3-4-5-6-8-23-10-12-26(13-11-23)30(35)33-22-7-9-29(31(36)37)34-40(38,39)28-20-16-25(17-21-28)24-14-18-27(32)19-15-24/h10-21,29,34H,2-9,22H2,1H3,(H,33,35)(H,36,37).
What are the key properties of 2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-[(4-heptylbenzoyl)amino]pentanoic acid?
2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-[(4-heptylbenzoyl)amino]pentanoic acid has a molecular weight of 585.17 g/mol, XLogP of 6.46, 16 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-[(4-heptylbenzoyl)amino]pentanoic acid is sourced from PubChem (CID 18682789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).