2-[[4-[(2S)-2-[4-[(4R)-4-tert-butylcyclohexen-1-yl]phenyl]-3-[4-(4-chloro-2-methylphenyl)anilino]-3-oxopropyl]benzoyl]amino]ethanesulfonate

C41H44ClN2O5S- — CID 143942536

IUPAC2-[[4-[(2S)-2-[4-[(4R)-4-tert-butylcyclohexen-1-yl]phenyl]-3-[4-(4-chloro-2-methylphenyl)anilino]-3-oxopropyl]benzoyl]amino]ethanesulfonate
SMILESCc1cc(Cl)ccc1-c1ccc(NC(=O)[C@@H](Cc2ccc(C(=O)NCCS(=O)(=O)[O-])cc2)c2ccc(C3=CC[C@H](C(C)(C)C)CC3)cc2)cc1
InChIInChI=1S/C41H45ClN2O5S/c1-27-25-35(42)19-22-37(27)31-15-20-36(21-16-31)44-40(46)38(26-28-5-7-33(8-6-28)39(45)43-23-24-50(47,48)49)32-11-9-29(10-12-32)30-13-17-34(18-14-30)41(2,3)4/h5-13,15-16,19-22,25,34,38H,14,17-18,23-24,26H2,1-4H3,(H,43,45)(H,44,46)(H,47,48,49)/p-1/t34-,38-/m0/s1
InChIKeyWAYMLSUWPRPJJK-UVNLRBHVSA-M
MW712.33 g/mol
LogP8.79
Rot. Bonds11

About 2-[[4-[(2S)-2-[4-[(4R)-4-tert-butylcyclohexen-1-yl]phenyl]-3-[4-(4-chloro-2-methylphenyl)anilino]-3-oxopropyl]benzoyl]amino]ethanesulfonate

2-[[4-[(2S)-2-[4-[(4R)-4-tert-butylcyclohexen-1-yl]phenyl]-3-[4-(4-chloro-2-methylphenyl)anilino]-3-oxopropyl]benzoyl]amino]ethanesulfonate (PubChem CID 143942536) has the molecular formula C41H44ClN2O5S- and a molecular weight of 712.33 g/mol. Its IUPAC name is 2-[[4-[(2S)-2-[4-[(4R)-4-tert-butylcyclohexen-1-yl]phenyl]-3-[4-(4-chloro-2-methylphenyl)anilino]-3-oxopropyl]benzoyl]amino]ethanesulfonate.

Molecular Properties

Compound Name2-[[4-[(2S)-2-[4-[(4R)-4-tert-butylcyclohexen-1-yl]phenyl]-3-[4-(4-chloro-2-methylphenyl)anilino]-3-oxopropyl]benzoyl]amino]ethanesulfonate
PubChem CID143942536
Molecular FormulaC41H44ClN2O5S-
Molecular Weight712.33 g/mol
Exact Mass711.27
IUPAC Name2-[[4-[(2S)-2-[4-[(4R)-4-tert-butylcyclohexen-1-yl]phenyl]-3-[4-(4-chloro-2-methylphenyl)anilino]-3-oxopropyl]benzoyl]amino]ethanesulfonate
SMILESCc1cc(Cl)ccc1-c1ccc(NC(=O)[C@@H](Cc2ccc(C(=O)NCCS(=O)(=O)[O-])cc2)c2ccc(C3=CC[C@H](C(C)(C)C)CC3)cc2)cc1
InChIInChI=1S/C41H45ClN2O5S/c1-27-25-35(42)19-22-37(27)31-15-20-36(21-16-31)44-40(46)38(26-28-5-7-33(8-6-28)39(45)43-23-24-50(47,48)49)32-11-9-29(10-12-32)30-13-17-34(18-14-30)41(2,3)4/h5-13,15-16,19-22,25,34,38H,14,17-18,23-24,26H2,1-4H3,(H,43,45)(H,44,46)(H,47,48,49)/p-1/t34-,38-/m0/s1
InChIKeyWAYMLSUWPRPJJK-UVNLRBHVSA-M
XLogP8.79
TPSA115.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.33
LogP ≤ 58.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(2S)-2-[4-[(4R)-4-tert-butylcyclohexen-1-yl]phenyl]-3-[4-(4-chloro-2-methylphenyl)anilino]-3-oxopropyl]benzoyl]amino]ethanesulfonate?
The IUPAC name of 2-[[4-[(2S)-2-[4-[(4R)-4-tert-butylcyclohexen-1-yl]phenyl]-3-[4-(4-chloro-2-methylphenyl)anilino]-3-oxopropyl]benzoyl]amino]ethanesulfonate (CID 143942536) is 2-[[4-[(2S)-2-[4-[(4R)-4-tert-butylcyclohexen-1-yl]phenyl]-3-[4-(4-chloro-2-methylphenyl)anilino]-3-oxopropyl]benzoyl]amino]ethanesulfonate.
What is the SMILES notation for 2-[[4-[(2S)-2-[4-[(4R)-4-tert-butylcyclohexen-1-yl]phenyl]-3-[4-(4-chloro-2-methylphenyl)anilino]-3-oxopropyl]benzoyl]amino]ethanesulfonate?
The canonical SMILES for 2-[[4-[(2S)-2-[4-[(4R)-4-tert-butylcyclohexen-1-yl]phenyl]-3-[4-(4-chloro-2-methylphenyl)anilino]-3-oxopropyl]benzoyl]amino]ethanesulfonate is Cc1cc(Cl)ccc1-c1ccc(NC(=O)[C@@H](Cc2ccc(C(=O)NCCS(=O)(=O)[O-])cc2)c2ccc(C3=CC[C@H](C(C)(C)C)CC3)cc2)cc1.
What is the InChIKey of 2-[[4-[(2S)-2-[4-[(4R)-4-tert-butylcyclohexen-1-yl]phenyl]-3-[4-(4-chloro-2-methylphenyl)anilino]-3-oxopropyl]benzoyl]amino]ethanesulfonate?
The InChIKey is WAYMLSUWPRPJJK-UVNLRBHVSA-M. The full InChI is InChI=1S/C41H45ClN2O5S/c1-27-25-35(42)19-22-37(27)31-15-20-36(21-16-31)44-40(46)38(26-28-5-7-33(8-6-28)39(45)43-23-24-50(47,48)49)32-11-9-29(10-12-32)30-13-17-34(18-14-30)41(2,3)4/h5-13,15-16,19-22,25,34,38H,14,17-18,23-24,26H2,1-4H3,(H,43,45)(H,44,46)(H,47,48,49)/p-1/t34-,38-/m0/s1.
What are the key properties of 2-[[4-[(2S)-2-[4-[(4R)-4-tert-butylcyclohexen-1-yl]phenyl]-3-[4-(4-chloro-2-methylphenyl)anilino]-3-oxopropyl]benzoyl]amino]ethanesulfonate?
2-[[4-[(2S)-2-[4-[(4R)-4-tert-butylcyclohexen-1-yl]phenyl]-3-[4-(4-chloro-2-methylphenyl)anilino]-3-oxopropyl]benzoyl]amino]ethanesulfonate has a molecular weight of 712.33 g/mol, XLogP of 8.79, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2S)-2-[4-[(4R)-4-tert-butylcyclohexen-1-yl]phenyl]-3-[4-(4-chloro-2-methylphenyl)anilino]-3-oxopropyl]benzoyl]amino]ethanesulfonate is sourced from PubChem (CID 143942536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).