2-[[4-[2-[[4-(4-tert-butylphenyl)anilino]methyl]-5-chlorophenyl]benzoyl]amino]ethanesulfonic acid

C32H33ClN2O4S — CID 134265411

IUPAC2-[[4-[2-[[4-(4-tert-butylphenyl)anilino]methyl]-5-chlorophenyl]benzoyl]amino]ethanesulfonic acid
SMILESCC(C)(C)c1ccc(-c2ccc(NCc3ccc(Cl)cc3-c3ccc(C(=O)NCCS(=O)(=O)O)cc3)cc2)cc1
InChIInChI=1S/C32H33ClN2O4S/c1-32(2,3)27-13-8-22(9-14-27)23-11-16-29(17-12-23)35-21-26-10-15-28(33)20-30(26)24-4-6-25(7-5-24)31(36)34-18-19-40(37,38)39/h4-17,20,35H,18-19,21H2,1-3H3,(H,34,36)(H,37,38,39)
InChIKeyJVJSAOGBIUNGOG-UHFFFAOYSA-N
MW577.15 g/mol
LogP7.20
Rot. Bonds9

About 2-[[4-[2-[[4-(4-tert-butylphenyl)anilino]methyl]-5-chlorophenyl]benzoyl]amino]ethanesulfonic acid

2-[[4-[2-[[4-(4-tert-butylphenyl)anilino]methyl]-5-chlorophenyl]benzoyl]amino]ethanesulfonic acid (PubChem CID 134265411) has the molecular formula C32H33ClN2O4S and a molecular weight of 577.15 g/mol. Its IUPAC name is 2-[[4-[2-[[4-(4-tert-butylphenyl)anilino]methyl]-5-chlorophenyl]benzoyl]amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[[4-[2-[[4-(4-tert-butylphenyl)anilino]methyl]-5-chlorophenyl]benzoyl]amino]ethanesulfonic acid
PubChem CID134265411
Molecular FormulaC32H33ClN2O4S
Molecular Weight577.15 g/mol
Exact Mass576.18
IUPAC Name2-[[4-[2-[[4-(4-tert-butylphenyl)anilino]methyl]-5-chlorophenyl]benzoyl]amino]ethanesulfonic acid
SMILESCC(C)(C)c1ccc(-c2ccc(NCc3ccc(Cl)cc3-c3ccc(C(=O)NCCS(=O)(=O)O)cc3)cc2)cc1
InChIInChI=1S/C32H33ClN2O4S/c1-32(2,3)27-13-8-22(9-14-27)23-11-16-29(17-12-23)35-21-26-10-15-28(33)20-30(26)24-4-6-25(7-5-24)31(36)34-18-19-40(37,38)39/h4-17,20,35H,18-19,21H2,1-3H3,(H,34,36)(H,37,38,39)
InChIKeyJVJSAOGBIUNGOG-UHFFFAOYSA-N
XLogP7.20
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.15
LogP ≤ 57.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[[4-[2-[[4-(4-tert-butylphenyl)anilino]methyl]-5-chlorophenyl]benzoyl]amino]ethanesulfonic acid with MolForge

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Related Compounds

3-[[4-[5-chloro-2-[[4-(2,4-dichlorophenyl)anilino]methyl]phenyl]benzoyl]amino]propanoic acid
CID 71060230
2-[[4-[2-[4-(4-tert-butylphenyl)phenyl]-3-[4-(2,4-dichlorophenyl)-3-methylanilino]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid
CID 88867445
2-[[4-[2-[4-(4-tert-butylphenyl)phenyl]-3-[4-(2,4-dimethylphenyl)anilino]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid
CID 88867505
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-[3-methyl-4-(2,3,4-trichlorophenyl)anilino]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid
CID 88867300
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-tert-butylphenyl)-3-(3,4-dichloroanilino)-3-oxopropyl]benzoyl]amino]ethanesulfonic acid
CID 87420523
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
3-[[5-[5-chloro-2-[[4-(3-chlorophenyl)anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid
CID 71060135
2-[[4-[(2R)-3-anilino-2-[4-(4-tert-butylphenyl)phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid
CID 139427313
2-[[4-[2-[[4-(2,4-dichlorophenyl)phenyl]carbamoyl]-5-methylhex-4-enyl]benzoyl]amino]ethanesulfonic acid
CID 88866954
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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[[4-(4-tert-butylphenyl)anilino]methyl]-5-chlorophenyl]benzoyl]amino]ethanesulfonic acid?
The IUPAC name of 2-[[4-[2-[[4-(4-tert-butylphenyl)anilino]methyl]-5-chlorophenyl]benzoyl]amino]ethanesulfonic acid (CID 134265411) is 2-[[4-[2-[[4-(4-tert-butylphenyl)anilino]methyl]-5-chlorophenyl]benzoyl]amino]ethanesulfonic acid.
What is the SMILES notation for 2-[[4-[2-[[4-(4-tert-butylphenyl)anilino]methyl]-5-chlorophenyl]benzoyl]amino]ethanesulfonic acid?
The canonical SMILES for 2-[[4-[2-[[4-(4-tert-butylphenyl)anilino]methyl]-5-chlorophenyl]benzoyl]amino]ethanesulfonic acid is CC(C)(C)c1ccc(-c2ccc(NCc3ccc(Cl)cc3-c3ccc(C(=O)NCCS(=O)(=O)O)cc3)cc2)cc1.
What is the InChIKey of 2-[[4-[2-[[4-(4-tert-butylphenyl)anilino]methyl]-5-chlorophenyl]benzoyl]amino]ethanesulfonic acid?
The InChIKey is JVJSAOGBIUNGOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33ClN2O4S/c1-32(2,3)27-13-8-22(9-14-27)23-11-16-29(17-12-23)35-21-26-10-15-28(33)20-30(26)24-4-6-25(7-5-24)31(36)34-18-19-40(37,38)39/h4-17,20,35H,18-19,21H2,1-3H3,(H,34,36)(H,37,38,39).
What are the key properties of 2-[[4-[2-[[4-(4-tert-butylphenyl)anilino]methyl]-5-chlorophenyl]benzoyl]amino]ethanesulfonic acid?
2-[[4-[2-[[4-(4-tert-butylphenyl)anilino]methyl]-5-chlorophenyl]benzoyl]amino]ethanesulfonic acid has a molecular weight of 577.15 g/mol, XLogP of 7.20, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-[[4-(4-tert-butylphenyl)anilino]methyl]-5-chlorophenyl]benzoyl]amino]ethanesulfonic acid is sourced from PubChem (CID 134265411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).