3-[4-(3-acetamidophenyl)phenyl]-2-[(2-chloro-3-methylphenyl)sulfonylamino]propanoic acid;(3Z,5Z)-4-methylhepta-1,3,5-triene

C32H35ClN2O5S — CID 142000171

IUPAC3-[4-(3-acetamidophenyl)phenyl]-2-[(2-chloro-3-methylphenyl)sulfonylamino]propanoic acid;(3Z,5Z)-4-methylhepta-1,3,5-triene
SMILESC=C/C=C(C)\C=C/C.CC(=O)Nc1cccc(-c2ccc(CC(NS(=O)(=O)c3cccc(C)c3Cl)C(=O)O)cc2)c1
InChIInChI=1S/C24H23ClN2O5S.C8H12/c1-15-5-3-8-22(23(15)25)33(31,32)27-21(24(29)30)13-17-9-11-18(12-10-17)19-6-4-7-20(14-19)26-16(2)28;1-4-6-8(3)7-5-2/h3-12,14,21,27H,13H2,1-2H3,(H,26,28)(H,29,30);4-7H,1H2,2-3H3/b;7-5-,8-6-
InChIKeyUTSPGJUWJBFTBZ-UVZMSKQSSA-N
MW595.16 g/mol
LogP6.94
Rot. Bonds10

About 3-[4-(3-acetamidophenyl)phenyl]-2-[(2-chloro-3-methylphenyl)sulfonylamino]propanoic acid;(3Z,5Z)-4-methylhepta-1,3,5-triene

3-[4-(3-acetamidophenyl)phenyl]-2-[(2-chloro-3-methylphenyl)sulfonylamino]propanoic acid;(3Z,5Z)-4-methylhepta-1,3,5-triene (PubChem CID 142000171) has the molecular formula C32H35ClN2O5S and a molecular weight of 595.16 g/mol. Its IUPAC name is 3-[4-(3-acetamidophenyl)phenyl]-2-[(2-chloro-3-methylphenyl)sulfonylamino]propanoic acid;(3Z,5Z)-4-methylhepta-1,3,5-triene.

Molecular Properties

Compound Name3-[4-(3-acetamidophenyl)phenyl]-2-[(2-chloro-3-methylphenyl)sulfonylamino]propanoic acid;(3Z,5Z)-4-methylhepta-1,3,5-triene
PubChem CID142000171
Molecular FormulaC32H35ClN2O5S
Molecular Weight595.16 g/mol
Exact Mass594.20
IUPAC Name3-[4-(3-acetamidophenyl)phenyl]-2-[(2-chloro-3-methylphenyl)sulfonylamino]propanoic acid;(3Z,5Z)-4-methylhepta-1,3,5-triene
SMILESC=C/C=C(C)\C=C/C.CC(=O)Nc1cccc(-c2ccc(CC(NS(=O)(=O)c3cccc(C)c3Cl)C(=O)O)cc2)c1
InChIInChI=1S/C24H23ClN2O5S.C8H12/c1-15-5-3-8-22(23(15)25)33(31,32)27-21(24(29)30)13-17-9-11-18(12-10-17)19-6-4-7-20(14-19)26-16(2)28;1-4-6-8(3)7-5-2/h3-12,14,21,27H,13H2,1-2H3,(H,26,28)(H,29,30);4-7H,1H2,2-3H3/b;7-5-,8-6-
InChIKeyUTSPGJUWJBFTBZ-UVZMSKQSSA-N
XLogP6.94
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.16
LogP ≤ 56.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-acetamidophenyl)phenyl]-2-[(2-chloro-3-methylphenyl)sulfonylamino]propanoic acid;(3Z,5Z)-4-methylhepta-1,3,5-triene?
The IUPAC name of 3-[4-(3-acetamidophenyl)phenyl]-2-[(2-chloro-3-methylphenyl)sulfonylamino]propanoic acid;(3Z,5Z)-4-methylhepta-1,3,5-triene (CID 142000171) is 3-[4-(3-acetamidophenyl)phenyl]-2-[(2-chloro-3-methylphenyl)sulfonylamino]propanoic acid;(3Z,5Z)-4-methylhepta-1,3,5-triene.
What is the SMILES notation for 3-[4-(3-acetamidophenyl)phenyl]-2-[(2-chloro-3-methylphenyl)sulfonylamino]propanoic acid;(3Z,5Z)-4-methylhepta-1,3,5-triene?
The canonical SMILES for 3-[4-(3-acetamidophenyl)phenyl]-2-[(2-chloro-3-methylphenyl)sulfonylamino]propanoic acid;(3Z,5Z)-4-methylhepta-1,3,5-triene is C=C/C=C(C)\C=C/C.CC(=O)Nc1cccc(-c2ccc(CC(NS(=O)(=O)c3cccc(C)c3Cl)C(=O)O)cc2)c1.
What is the InChIKey of 3-[4-(3-acetamidophenyl)phenyl]-2-[(2-chloro-3-methylphenyl)sulfonylamino]propanoic acid;(3Z,5Z)-4-methylhepta-1,3,5-triene?
The InChIKey is UTSPGJUWJBFTBZ-UVZMSKQSSA-N. The full InChI is InChI=1S/C24H23ClN2O5S.C8H12/c1-15-5-3-8-22(23(15)25)33(31,32)27-21(24(29)30)13-17-9-11-18(12-10-17)19-6-4-7-20(14-19)26-16(2)28;1-4-6-8(3)7-5-2/h3-12,14,21,27H,13H2,1-2H3,(H,26,28)(H,29,30);4-7H,1H2,2-3H3/b;7-5-,8-6-.
What are the key properties of 3-[4-(3-acetamidophenyl)phenyl]-2-[(2-chloro-3-methylphenyl)sulfonylamino]propanoic acid;(3Z,5Z)-4-methylhepta-1,3,5-triene?
3-[4-(3-acetamidophenyl)phenyl]-2-[(2-chloro-3-methylphenyl)sulfonylamino]propanoic acid;(3Z,5Z)-4-methylhepta-1,3,5-triene has a molecular weight of 595.16 g/mol, XLogP of 6.94, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-acetamidophenyl)phenyl]-2-[(2-chloro-3-methylphenyl)sulfonylamino]propanoic acid;(3Z,5Z)-4-methylhepta-1,3,5-triene is sourced from PubChem (CID 142000171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).