2-[[4-[2-[4-(4-tert-butylcyclohexyl)phenyl]-3-[4-(4-chloro-2-methylphenyl)-2-methylanilino]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid;ethane

C46H61ClN2O5S — CID 144977906

IUPAC2-[[4-[2-[4-(4-tert-butylcyclohexyl)phenyl]-3-[4-(4-chloro-2-methylphenyl)-2-methylanilino]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid;ethane
SMILESCC.CC.Cc1cc(-c2ccc(Cl)cc2C)ccc1NC(=O)C(Cc1ccc(C(=O)NCCS(=O)(=O)O)cc1)c1ccc(C2CCC(C(C)(C)C)CC2)cc1
InChIInChI=1S/C42H49ClN2O5S.2C2H6/c1-27-25-36(43)19-20-37(27)34-16-21-39(28(2)24-34)45-41(47)38(26-29-6-8-33(9-7-29)40(46)44-22-23-51(48,49)50)32-12-10-30(11-13-32)31-14-17-35(18-15-31)42(3,4)5;2*1-2/h6-13,16,19-21,24-25,31,35,38H,14-15,17-18,22-23,26H2,1-5H3,(H,44,46)(H,45,47)(H,48,49,50);2*1-2H3
InChIKeyHTDIFCMIRYXHHY-UHFFFAOYSA-N
MW789.52 g/mol
LogP11.58
Rot. Bonds11

About 2-[[4-[2-[4-(4-tert-butylcyclohexyl)phenyl]-3-[4-(4-chloro-2-methylphenyl)-2-methylanilino]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid;ethane

2-[[4-[2-[4-(4-tert-butylcyclohexyl)phenyl]-3-[4-(4-chloro-2-methylphenyl)-2-methylanilino]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid;ethane (PubChem CID 144977906) has the molecular formula C46H61ClN2O5S and a molecular weight of 789.52 g/mol. Its IUPAC name is 2-[[4-[2-[4-(4-tert-butylcyclohexyl)phenyl]-3-[4-(4-chloro-2-methylphenyl)-2-methylanilino]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid;ethane.

Molecular Properties

Compound Name2-[[4-[2-[4-(4-tert-butylcyclohexyl)phenyl]-3-[4-(4-chloro-2-methylphenyl)-2-methylanilino]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid;ethane
PubChem CID144977906
Molecular FormulaC46H61ClN2O5S
Molecular Weight789.52 g/mol
Exact Mass788.40
IUPAC Name2-[[4-[2-[4-(4-tert-butylcyclohexyl)phenyl]-3-[4-(4-chloro-2-methylphenyl)-2-methylanilino]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid;ethane
SMILESCC.CC.Cc1cc(-c2ccc(Cl)cc2C)ccc1NC(=O)C(Cc1ccc(C(=O)NCCS(=O)(=O)O)cc1)c1ccc(C2CCC(C(C)(C)C)CC2)cc1
InChIInChI=1S/C42H49ClN2O5S.2C2H6/c1-27-25-36(43)19-20-37(27)34-16-21-39(28(2)24-34)45-41(47)38(26-29-6-8-33(9-7-29)40(46)44-22-23-51(48,49)50)32-12-10-30(11-13-32)31-14-17-35(18-15-31)42(3,4)5;2*1-2/h6-13,16,19-21,24-25,31,35,38H,14-15,17-18,22-23,26H2,1-5H3,(H,44,46)(H,45,47)(H,48,49,50);2*1-2H3
InChIKeyHTDIFCMIRYXHHY-UHFFFAOYSA-N
XLogP11.58
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.52
LogP ≤ 511.58
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-[2-[4-(4-tert-butylcyclohexyl)phenyl]-3-[4-(4-chloro-2-methylphenyl)-2-methylanilino]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid;ethane?
The IUPAC name of 2-[[4-[2-[4-(4-tert-butylcyclohexyl)phenyl]-3-[4-(4-chloro-2-methylphenyl)-2-methylanilino]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid;ethane (CID 144977906) is 2-[[4-[2-[4-(4-tert-butylcyclohexyl)phenyl]-3-[4-(4-chloro-2-methylphenyl)-2-methylanilino]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid;ethane.
What is the SMILES notation for 2-[[4-[2-[4-(4-tert-butylcyclohexyl)phenyl]-3-[4-(4-chloro-2-methylphenyl)-2-methylanilino]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid;ethane?
The canonical SMILES for 2-[[4-[2-[4-(4-tert-butylcyclohexyl)phenyl]-3-[4-(4-chloro-2-methylphenyl)-2-methylanilino]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid;ethane is CC.CC.Cc1cc(-c2ccc(Cl)cc2C)ccc1NC(=O)C(Cc1ccc(C(=O)NCCS(=O)(=O)O)cc1)c1ccc(C2CCC(C(C)(C)C)CC2)cc1.
What is the InChIKey of 2-[[4-[2-[4-(4-tert-butylcyclohexyl)phenyl]-3-[4-(4-chloro-2-methylphenyl)-2-methylanilino]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid;ethane?
The InChIKey is HTDIFCMIRYXHHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H49ClN2O5S.2C2H6/c1-27-25-36(43)19-20-37(27)34-16-21-39(28(2)24-34)45-41(47)38(26-29-6-8-33(9-7-29)40(46)44-22-23-51(48,49)50)32-12-10-30(11-13-32)31-14-17-35(18-15-31)42(3,4)5;2*1-2/h6-13,16,19-21,24-25,31,35,38H,14-15,17-18,22-23,26H2,1-5H3,(H,44,46)(H,45,47)(H,48,49,50);2*1-2H3.
What are the key properties of 2-[[4-[2-[4-(4-tert-butylcyclohexyl)phenyl]-3-[4-(4-chloro-2-methylphenyl)-2-methylanilino]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid;ethane?
2-[[4-[2-[4-(4-tert-butylcyclohexyl)phenyl]-3-[4-(4-chloro-2-methylphenyl)-2-methylanilino]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid;ethane has a molecular weight of 789.52 g/mol, XLogP of 11.58, 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-(4-tert-butylcyclohexyl)phenyl]-3-[4-(4-chloro-2-methylphenyl)-2-methylanilino]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid;ethane is sourced from PubChem (CID 144977906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).