2-[[4-[3-(3-bromo-5-chloroanilino)-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid

C30H32BrClN2O5S — CID 88866904

IUPAC2-[[4-[3-(3-bromo-5-chloroanilino)-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid
SMILESCC(C)(C)/C=C/c1ccc(C(Cc2ccc(C(=O)NCCS(=O)(=O)O)cc2)C(=O)Nc2cc(Cl)cc(Br)c2)cc1
InChIInChI=1S/C30H32BrClN2O5S/c1-30(2,3)13-12-20-4-8-22(9-5-20)27(29(36)34-26-18-24(31)17-25(32)19-26)16-21-6-10-23(11-7-21)28(35)33-14-15-40(37,38)39/h4-13,17-19,27H,14-16H2,1-3H3,(H,33,35)(H,34,36)(H,37,38,39)/b13-12+
InChIKeyPWQSZCJIGVACSV-OUKQBFOZSA-N
MW648.02 g/mol
LogP6.74
Rot. Bonds10

About 2-[[4-[3-(3-bromo-5-chloroanilino)-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid

2-[[4-[3-(3-bromo-5-chloroanilino)-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid (PubChem CID 88866904) has the molecular formula C30H32BrClN2O5S and a molecular weight of 648.02 g/mol. Its IUPAC name is 2-[[4-[3-(3-bromo-5-chloroanilino)-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[[4-[3-(3-bromo-5-chloroanilino)-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid
PubChem CID88866904
Molecular FormulaC30H32BrClN2O5S
Molecular Weight648.02 g/mol
Exact Mass646.09
IUPAC Name2-[[4-[3-(3-bromo-5-chloroanilino)-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid
SMILESCC(C)(C)/C=C/c1ccc(C(Cc2ccc(C(=O)NCCS(=O)(=O)O)cc2)C(=O)Nc2cc(Cl)cc(Br)c2)cc1
InChIInChI=1S/C30H32BrClN2O5S/c1-30(2,3)13-12-20-4-8-22(9-5-20)27(29(36)34-26-18-24(31)17-25(32)19-26)16-21-6-10-23(11-7-21)28(35)33-14-15-40(37,38)39/h4-13,17-19,27H,14-16H2,1-3H3,(H,33,35)(H,34,36)(H,37,38,39)/b13-12+
InChIKeyPWQSZCJIGVACSV-OUKQBFOZSA-N
XLogP6.74
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.02
LogP ≤ 56.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-(3-bromo-5-chloroanilino)-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid?
The IUPAC name of 2-[[4-[3-(3-bromo-5-chloroanilino)-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid (CID 88866904) is 2-[[4-[3-(3-bromo-5-chloroanilino)-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid.
What is the SMILES notation for 2-[[4-[3-(3-bromo-5-chloroanilino)-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid?
The canonical SMILES for 2-[[4-[3-(3-bromo-5-chloroanilino)-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid is CC(C)(C)/C=C/c1ccc(C(Cc2ccc(C(=O)NCCS(=O)(=O)O)cc2)C(=O)Nc2cc(Cl)cc(Br)c2)cc1.
What is the InChIKey of 2-[[4-[3-(3-bromo-5-chloroanilino)-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid?
The InChIKey is PWQSZCJIGVACSV-OUKQBFOZSA-N. The full InChI is InChI=1S/C30H32BrClN2O5S/c1-30(2,3)13-12-20-4-8-22(9-5-20)27(29(36)34-26-18-24(31)17-25(32)19-26)16-21-6-10-23(11-7-21)28(35)33-14-15-40(37,38)39/h4-13,17-19,27H,14-16H2,1-3H3,(H,33,35)(H,34,36)(H,37,38,39)/b13-12+.
What are the key properties of 2-[[4-[3-(3-bromo-5-chloroanilino)-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid?
2-[[4-[3-(3-bromo-5-chloroanilino)-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid has a molecular weight of 648.02 g/mol, XLogP of 6.74, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-(3-bromo-5-chloroanilino)-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid is sourced from PubChem (CID 88866904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).