2-[[4-[2-[[4-(2,4-dichlorophenyl)phenyl]carbamoyl]-5-methylhex-4-enyl]benzoyl]amino]ethanesulfonic acid

C29H30Cl2N2O5S — CID 88866954

IUPAC2-[[4-[2-[[4-(2,4-dichlorophenyl)phenyl]carbamoyl]-5-methylhex-4-enyl]benzoyl]amino]ethanesulfonic acid
SMILESCC(C)=CCC(Cc1ccc(C(=O)NCCS(=O)(=O)O)cc1)C(=O)Nc1ccc(-c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C29H30Cl2N2O5S/c1-19(2)3-6-23(17-20-4-7-22(8-5-20)28(34)32-15-16-39(36,37)38)29(35)33-25-12-9-21(10-13-25)26-14-11-24(30)18-27(26)31/h3-5,7-14,18,23H,6,15-17H2,1-2H3,(H,32,34)(H,33,35)(H,36,37,38)
InChIKeyVOHFTLMOIMBZHB-UHFFFAOYSA-N
MW589.54 g/mol
LogP6.43
Rot. Bonds11

About 2-[[4-[2-[[4-(2,4-dichlorophenyl)phenyl]carbamoyl]-5-methylhex-4-enyl]benzoyl]amino]ethanesulfonic acid

2-[[4-[2-[[4-(2,4-dichlorophenyl)phenyl]carbamoyl]-5-methylhex-4-enyl]benzoyl]amino]ethanesulfonic acid (PubChem CID 88866954) has the molecular formula C29H30Cl2N2O5S and a molecular weight of 589.54 g/mol. Its IUPAC name is 2-[[4-[2-[[4-(2,4-dichlorophenyl)phenyl]carbamoyl]-5-methylhex-4-enyl]benzoyl]amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[[4-[2-[[4-(2,4-dichlorophenyl)phenyl]carbamoyl]-5-methylhex-4-enyl]benzoyl]amino]ethanesulfonic acid
PubChem CID88866954
Molecular FormulaC29H30Cl2N2O5S
Molecular Weight589.54 g/mol
Exact Mass588.13
IUPAC Name2-[[4-[2-[[4-(2,4-dichlorophenyl)phenyl]carbamoyl]-5-methylhex-4-enyl]benzoyl]amino]ethanesulfonic acid
SMILESCC(C)=CCC(Cc1ccc(C(=O)NCCS(=O)(=O)O)cc1)C(=O)Nc1ccc(-c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C29H30Cl2N2O5S/c1-19(2)3-6-23(17-20-4-7-22(8-5-20)28(34)32-15-16-39(36,37)38)29(35)33-25-12-9-21(10-13-25)26-14-11-24(30)18-27(26)31/h3-5,7-14,18,23H,6,15-17H2,1-2H3,(H,32,34)(H,33,35)(H,36,37,38)
InChIKeyVOHFTLMOIMBZHB-UHFFFAOYSA-N
XLogP6.43
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.54
LogP ≤ 56.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[[4-[3-[4-(2,4-dichlorophenyl)anilino]-3-oxo-2-(4-phenylphenyl)propyl]benzoyl]amino]ethanesulfonic acid
CID 88866820
2-[[4-[2-[4-(4-tert-butylphenyl)phenyl]-3-[4-(2,4-dichlorophenyl)-3-methylanilino]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid
CID 88867445
4-[4-[2-[[4-(2,4-dichlorophenyl)phenyl]carbamoyl]hept-4-ynyl]phenyl]-4-oxobutane-1-sulfonic acid
CID 146860133
2-[[4-[3-[2-chloro-4-(2,4-dichlorophenyl)anilino]-3-oxo-2-[4-(trifluoromethyl)phenyl]propyl]benzoyl]amino]ethanesulfonic acid
CID 88867330
2-[[4-[(2R)-3-[4-(4-chloro-2-methylphenyl)anilino]-2-[4-[4-[(Z)-N-hydroxy-C-(trifluoromethyl)carbonimidoyl]phenyl]phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid
CID 126481154
2-[[4-[3-[4-(2,4-dichlorophenyl)anilino]-2-[4-(2,2-dimethylpropoxy)phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonate
CID 140592299
2-[[4-[3-[4-(2,4-dimethylphenyl)anilino]-2-[4-(2,4-dimethylphenyl)phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid
CID 88867364
2-[[4-[3-[2,6-dichloro-4-(2,4-dichlorophenyl)anilino]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid
CID 88866956
2-[[4-[2-[4-(4-tert-butylcyclohexyl)cyclohexa-1,3-dien-1-yl]-3-[4-(4-chloro-2-methylphenyl)anilino]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid
CID 90834210
2-[[4-[2-[(4-tert-butylphenyl)carbamoyl]octyl]benzoyl]amino]ethanesulfonic acid
CID 88866767
2-[[4-[2-[4-(4-tert-butylphenyl)phenyl]-3-[4-[2-chloro-4-(trifluoromethyl)phenyl]-3-methylanilino]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid
CID 88867446
2-[[4-[2-[4-(4-tert-butylphenyl)phenyl]-3-[4-(2,4-dimethylphenyl)anilino]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid
CID 88867505

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[[4-(2,4-dichlorophenyl)phenyl]carbamoyl]-5-methylhex-4-enyl]benzoyl]amino]ethanesulfonic acid?
The IUPAC name of 2-[[4-[2-[[4-(2,4-dichlorophenyl)phenyl]carbamoyl]-5-methylhex-4-enyl]benzoyl]amino]ethanesulfonic acid (CID 88866954) is 2-[[4-[2-[[4-(2,4-dichlorophenyl)phenyl]carbamoyl]-5-methylhex-4-enyl]benzoyl]amino]ethanesulfonic acid.
What is the SMILES notation for 2-[[4-[2-[[4-(2,4-dichlorophenyl)phenyl]carbamoyl]-5-methylhex-4-enyl]benzoyl]amino]ethanesulfonic acid?
The canonical SMILES for 2-[[4-[2-[[4-(2,4-dichlorophenyl)phenyl]carbamoyl]-5-methylhex-4-enyl]benzoyl]amino]ethanesulfonic acid is CC(C)=CCC(Cc1ccc(C(=O)NCCS(=O)(=O)O)cc1)C(=O)Nc1ccc(-c2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of 2-[[4-[2-[[4-(2,4-dichlorophenyl)phenyl]carbamoyl]-5-methylhex-4-enyl]benzoyl]amino]ethanesulfonic acid?
The InChIKey is VOHFTLMOIMBZHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30Cl2N2O5S/c1-19(2)3-6-23(17-20-4-7-22(8-5-20)28(34)32-15-16-39(36,37)38)29(35)33-25-12-9-21(10-13-25)26-14-11-24(30)18-27(26)31/h3-5,7-14,18,23H,6,15-17H2,1-2H3,(H,32,34)(H,33,35)(H,36,37,38).
What are the key properties of 2-[[4-[2-[[4-(2,4-dichlorophenyl)phenyl]carbamoyl]-5-methylhex-4-enyl]benzoyl]amino]ethanesulfonic acid?
2-[[4-[2-[[4-(2,4-dichlorophenyl)phenyl]carbamoyl]-5-methylhex-4-enyl]benzoyl]amino]ethanesulfonic acid has a molecular weight of 589.54 g/mol, XLogP of 6.43, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-[[4-(2,4-dichlorophenyl)phenyl]carbamoyl]-5-methylhex-4-enyl]benzoyl]amino]ethanesulfonic acid is sourced from PubChem (CID 88866954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).