(3S)-3-(4-chlorophenyl)-3-(methanesulfonamido)-N-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]propanamide

C21H27ClN2O6S — CID 100783355

IUPAC(3S)-3-(4-chlorophenyl)-3-(methanesulfonamido)-N-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]propanamide
SMILESCOc1cc(CN(C)C(=O)C[C@H](NS(C)(=O)=O)c2ccc(Cl)cc2)cc(OC)c1OC
InChIInChI=1S/C21H27ClN2O6S/c1-24(13-14-10-18(28-2)21(30-4)19(11-14)29-3)20(25)12-17(23-31(5,26)27)15-6-8-16(22)9-7-15/h6-11,17,23H,12-13H2,1-5H3/t17-/m0/s1
InChIKeyBUXNXJVRMAHOKY-KRWDZBQOSA-N
MW470.98 g/mol
LogP3.00
Rot. Bonds10

About (3S)-3-(4-chlorophenyl)-3-(methanesulfonamido)-N-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]propanamide

(3S)-3-(4-chlorophenyl)-3-(methanesulfonamido)-N-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]propanamide (PubChem CID 100783355) has the molecular formula C21H27ClN2O6S and a molecular weight of 470.98 g/mol. Its IUPAC name is (3S)-3-(4-chlorophenyl)-3-(methanesulfonamido)-N-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]propanamide.

Molecular Properties

Compound Name(3S)-3-(4-chlorophenyl)-3-(methanesulfonamido)-N-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]propanamide
PubChem CID100783355
Molecular FormulaC21H27ClN2O6S
Molecular Weight470.98 g/mol
Exact Mass470.13
IUPAC Name(3S)-3-(4-chlorophenyl)-3-(methanesulfonamido)-N-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]propanamide
SMILESCOc1cc(CN(C)C(=O)C[C@H](NS(C)(=O)=O)c2ccc(Cl)cc2)cc(OC)c1OC
InChIInChI=1S/C21H27ClN2O6S/c1-24(13-14-10-18(28-2)21(30-4)19(11-14)29-3)20(25)12-17(23-31(5,26)27)15-6-8-16(22)9-7-15/h6-11,17,23H,12-13H2,1-5H3/t17-/m0/s1
InChIKeyBUXNXJVRMAHOKY-KRWDZBQOSA-N
XLogP3.00
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.98
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3S)-3-(4-chlorophenyl)-3-(methanesulfonamido)-N-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]propanamide with MolForge

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Related Compounds

3-acetamido-3-(4-chlorophenyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylpropanamide
CID 51196023
(3S)-N,N-dibenzyl-3-(4-chlorophenyl)-3-(methanesulfonamido)propanamide
CID 100783863
3-(4-chlorophenyl)-N-(3,4-dimethylphenyl)-3-(methanesulfonamido)-N-methylpropanamide
CID 133255244
3-acetamido-N-[(4-chlorophenyl)methyl]-3-(4-methoxyphenyl)-N-methylpropanamide
CID 78804503
(3R)-3-(4-chlorophenyl)-3-(methanesulfonamido)-N-[(1R)-1-(4-methoxyphenyl)ethyl]propanamide
CID 100783542
3-(4-chlorophenyl)-N-(4-fluorophenyl)-3-(methanesulfonamido)-N-methylpropanamide
CID 133255242
N-[(1R)-1-(4-chlorophenyl)ethyl]-2-(3,4,5-trimethoxyphenyl)acetamide
CID 7948779
2-chloro-N-[(4-chlorophenyl)methyl]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
CID 166424223
3-(4-chlorophenyl)-3-(methanesulfonamido)-N-(2-methylpropyl)propanamide
CID 133255263
(3R)-N,N-dibenzyl-3-(methanesulfonamido)-3-(4-methoxyphenyl)propanamide
CID 100784499
N-(4-acetamidophenyl)-3-(4-chlorophenyl)-3-(methanesulfonamido)propanamide
CID 133255322
N,N-diethyl-3-(methanesulfonamido)-3-(4-methoxyphenyl)propanamide
CID 133255458

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-chlorophenyl)-3-(methanesulfonamido)-N-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]propanamide?
The IUPAC name of (3S)-3-(4-chlorophenyl)-3-(methanesulfonamido)-N-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]propanamide (CID 100783355) is (3S)-3-(4-chlorophenyl)-3-(methanesulfonamido)-N-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]propanamide.
What is the SMILES notation for (3S)-3-(4-chlorophenyl)-3-(methanesulfonamido)-N-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]propanamide?
The canonical SMILES for (3S)-3-(4-chlorophenyl)-3-(methanesulfonamido)-N-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]propanamide is COc1cc(CN(C)C(=O)C[C@H](NS(C)(=O)=O)c2ccc(Cl)cc2)cc(OC)c1OC.
What is the InChIKey of (3S)-3-(4-chlorophenyl)-3-(methanesulfonamido)-N-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]propanamide?
The InChIKey is BUXNXJVRMAHOKY-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H27ClN2O6S/c1-24(13-14-10-18(28-2)21(30-4)19(11-14)29-3)20(25)12-17(23-31(5,26)27)15-6-8-16(22)9-7-15/h6-11,17,23H,12-13H2,1-5H3/t17-/m0/s1.
What are the key properties of (3S)-3-(4-chlorophenyl)-3-(methanesulfonamido)-N-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]propanamide?
(3S)-3-(4-chlorophenyl)-3-(methanesulfonamido)-N-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]propanamide has a molecular weight of 470.98 g/mol, XLogP of 3.00, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-chlorophenyl)-3-(methanesulfonamido)-N-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]propanamide is sourced from PubChem (CID 100783355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).