(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

IUPAC(2S)-3-(4-butanoylphenyl)-2-[4-[(4R)-4-tert-butylcyclohexen-1-yl]phenyl]-N-[4-(4-chloro-2-methylphenyl)phenyl]propanamide;sulfur trioxide
SMILESCCCC(=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
InChIInChI=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
InChIKeyFOWNNAKQFBDDFW-XRFFYBMKSA-N
MW712.35 g/mol
LogP10.49
Rot. Bonds10

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 CID158097816
Molecular FormulaC42H46ClNO5S
Molecular Weight712.35 g/mol
Exact Mass711.28
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
SMILESCCCC(=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
InChIInChI=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
InChIKeyFOWNNAKQFBDDFW-XRFFYBMKSA-N
XLogP10.49
TPSA97.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.35
LogP ≤ 510.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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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).