(2S)-3-(4-butanoylphenyl)-2-[4-[(4R)-4-tert-butylcyclohexen-1-yl]phenyl]-N-[4-(4-chloro-2-methylphenyl)phenyl]propanamide;sulfur trioxide

C42H46ClNO5S — CID 158097816

About (2S)-3-(4-butanoylphenyl)-2-[4-[(4R)-4-tert-butylcyclohexen-1-yl]phenyl]-N-[4-(4-chloro-2-methylphenyl)phenyl]propanamide;sulfur trioxide

(2S)-3-(4-butanoylphenyl)-2-[4-[(4R)-4-tert-butylcyclohexen-1-yl]phenyl]-N-[4-(4-chloro-2-methylphenyl)phenyl]propanamide;sulfur trioxide (PubChem CID 158097816) has the molecular formula C42H46ClNO5S and a molecular weight of 712.35 g/mol. Its IUPAC name is (2S)-3-(4-butanoylphenyl)-2-[4-[(4R)-4-tert-butylcyclohexen-1-yl]phenyl]-N-[4-(4-chloro-2-methylphenyl)phenyl]propanamide;sulfur trioxide.

Molecular Properties

• Compound Name: (2S)-3-(4-butanoylphenyl)-2-[4-[(4R)-4-tert-butylcyclohexen-1-yl]phenyl]-N-[4-(4-chloro-2-methylphenyl)phenyl]propanamide;sulfur trioxide
• PubChem CID: 158097816
• Molecular Formula: C42H46ClNO5S
• Molecular Weight: 712.35 g/mol
• Exact Mass: 711.28
• IUPAC Name: (2S)-3-(4-butanoylphenyl)-2-[4-[(4R)-4-tert-butylcyclohexen-1-yl]phenyl]-N-[4-(4-chloro-2-methylphenyl)phenyl]propanamide;sulfur trioxide
• SMILES: CCCC(=O)c1ccc(C[C@H](C(=O)Nc2ccc(-c3ccc(Cl)cc3C)cc2)c2ccc(C3=CC[C@H](C(C)(C)C)CC3)cc2)cc1.O=S(=O)=O
• InChI: InChI=1S/C42H46ClNO2.O3S/c1-6-7-40(45)34-10-8-29(9-11-34)27-39(33-14-12-30(13-15-33)31-16-20-35(21-17-31)42(3,4)5)41(46)44-37-23-18-32(19-24-37)38-25-22-36(43)26-28(38)2;1-4(2)3/h8-16,18-19,22-26,35,39H,6-7,17,20-21,27H2,1-5H3,(H,44,46);/t35-,39-;/m0./s1
• InChIKey: FOWNNAKQFBDDFW-XRFFYBMKSA-N
• XLogP: 10.49
• TPSA: 97.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.35
LogP ≤ 5	10.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-butanoylphenyl)-2-[4-[(4R)-4-tert-butylcyclohexen-1-yl]phenyl]-N-[4-(4-chloro-2-methylphenyl)phenyl]propanamide;sulfur trioxide?

The IUPAC name of (2S)-3-(4-butanoylphenyl)-2-[4-[(4R)-4-tert-butylcyclohexen-1-yl]phenyl]-N-[4-(4-chloro-2-methylphenyl)phenyl]propanamide;sulfur trioxide (CID 158097816) is (2S)-3-(4-butanoylphenyl)-2-[4-[(4R)-4-tert-butylcyclohexen-1-yl]phenyl]-N-[4-(4-chloro-2-methylphenyl)phenyl]propanamide;sulfur trioxide.

What is the SMILES notation for (2S)-3-(4-butanoylphenyl)-2-[4-[(4R)-4-tert-butylcyclohexen-1-yl]phenyl]-N-[4-(4-chloro-2-methylphenyl)phenyl]propanamide;sulfur trioxide?

The canonical SMILES for (2S)-3-(4-butanoylphenyl)-2-[4-[(4R)-4-tert-butylcyclohexen-1-yl]phenyl]-N-[4-(4-chloro-2-methylphenyl)phenyl]propanamide;sulfur trioxide is CCCC(=O)c1ccc(C[C@H](C(=O)Nc2ccc(-c3ccc(Cl)cc3C)cc2)c2ccc(C3=CC[C@H](C(C)(C)C)CC3)cc2)cc1.O=S(=O)=O.

What is the InChIKey of (2S)-3-(4-butanoylphenyl)-2-[4-[(4R)-4-tert-butylcyclohexen-1-yl]phenyl]-N-[4-(4-chloro-2-methylphenyl)phenyl]propanamide;sulfur trioxide?

The InChIKey is FOWNNAKQFBDDFW-XRFFYBMKSA-N. The full InChI is InChI=1S/C42H46ClNO2.O3S/c1-6-7-40(45)34-10-8-29(9-11-34)27-39(33-14-12-30(13-15-33)31-16-20-35(21-17-31)42(3,4)5)41(46)44-37-23-18-32(19-24-37)38-25-22-36(43)26-28(38)2;1-4(2)3/h8-16,18-19,22-26,35,39H,6-7,17,20-21,27H2,1-5H3,(H,44,46);/t35-,39-;/m0./s1.

What are the key properties of (2S)-3-(4-butanoylphenyl)-2-[4-[(4R)-4-tert-butylcyclohexen-1-yl]phenyl]-N-[4-(4-chloro-2-methylphenyl)phenyl]propanamide;sulfur trioxide?

(2S)-3-(4-butanoylphenyl)-2-[4-[(4R)-4-tert-butylcyclohexen-1-yl]phenyl]-N-[4-(4-chloro-2-methylphenyl)phenyl]propanamide;sulfur trioxide has a molecular weight of 712.35 g/mol, XLogP of 10.49, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-(4-butanoylphenyl)-2-[4-[(4R)-4-tert-butylcyclohexen-1-yl]phenyl]-N-[4-(4-chloro-2-methylphenyl)phenyl]propanamide;sulfur trioxide is sourced from PubChem (CID 158097816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).