N-benzyl-2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-(3-methoxyphenyl)sulfonylpiperidin-3-yl]-N-methylacetamide

C29H33ClN2O5S — CID 124963710

IUPACN-benzyl-2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-(3-methoxyphenyl)sulfonylpiperidin-3-yl]-N-methylacetamide
SMILESCOc1cccc(S(=O)(=O)N2CCC[C@](COc3ccc(Cl)cc3)(CC(=O)N(C)Cc3ccccc3)C2)c1
InChIInChI=1S/C29H33ClN2O5S/c1-31(20-23-8-4-3-5-9-23)28(33)19-29(22-37-25-14-12-24(30)13-15-25)16-7-17-32(21-29)38(34,35)27-11-6-10-26(18-27)36-2/h3-6,8-15,18H,7,16-17,19-22H2,1-2H3/t29-/m0/s1
InChIKeyHSDMVDFIELCJNE-LJAQVGFWSA-N
MW557.11 g/mol
LogP5.25
Rot. Bonds10

About N-benzyl-2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-(3-methoxyphenyl)sulfonylpiperidin-3-yl]-N-methylacetamide

N-benzyl-2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-(3-methoxyphenyl)sulfonylpiperidin-3-yl]-N-methylacetamide (PubChem CID 124963710) has the molecular formula C29H33ClN2O5S and a molecular weight of 557.11 g/mol. Its IUPAC name is N-benzyl-2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-(3-methoxyphenyl)sulfonylpiperidin-3-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-benzyl-2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-(3-methoxyphenyl)sulfonylpiperidin-3-yl]-N-methylacetamide
PubChem CID124963710
Molecular FormulaC29H33ClN2O5S
Molecular Weight557.11 g/mol
Exact Mass556.18
IUPAC NameN-benzyl-2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-(3-methoxyphenyl)sulfonylpiperidin-3-yl]-N-methylacetamide
SMILESCOc1cccc(S(=O)(=O)N2CCC[C@](COc3ccc(Cl)cc3)(CC(=O)N(C)Cc3ccccc3)C2)c1
InChIInChI=1S/C29H33ClN2O5S/c1-31(20-23-8-4-3-5-9-23)28(33)19-29(22-37-25-14-12-24(30)13-15-25)16-7-17-32(21-29)38(34,35)27-11-6-10-26(18-27)36-2/h3-6,8-15,18H,7,16-17,19-22H2,1-2H3/t29-/m0/s1
InChIKeyHSDMVDFIELCJNE-LJAQVGFWSA-N
XLogP5.25
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.11
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-(3-fluorophenyl)sulfonylpiperidin-3-yl]-N-methylacetamide
CID 124981344
N-benzyl-2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-(3,4-difluorophenyl)sulfonylpiperidin-3-yl]-N-methylacetamide
CID 124969636
N-benzyl-2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-(2,5-dichlorophenyl)sulfonylpiperidin-3-yl]-N-methylacetamide
CID 124965551
N-benzyl-N-methyl-2-[(3S)-3-(phenoxymethyl)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]acetamide
CID 124952996
N-benzyl-2-[3-[(4-chlorophenoxy)methyl]-1-(2-methylphenyl)sulfonylpiperidin-3-yl]-N-methylacetamide
CID 110080965
N-benzyl-2-[(3R)-1-(4-bromophenyl)sulfonyl-3-(phenoxymethyl)piperidin-3-yl]-N-methylacetamide
CID 124940705
N-benzyl-2-[3-[(4-chlorophenoxy)methyl]-1-[(3,4-dichlorophenyl)methylsulfonyl]piperidin-3-yl]-N-methylacetamide
CID 110080971
N-benzyl-N-methyl-2-[(3S)-1-(2-methylphenyl)sulfonyl-3-(phenoxymethyl)piperidin-3-yl]acetamide
CID 124946637
N-benzyl-2-[(3S)-1-benzylsulfonyl-3-(phenoxymethyl)piperidin-3-yl]-N-methylacetamide
CID 124983540
N-benzyl-2-[1-(3-methoxybenzoyl)-3-(phenoxymethyl)piperidin-3-yl]-N-methylacetamide
CID 110081174
N-benzyl-2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-N-methylacetamide
CID 110080496
N-benzyl-2-[3-[(4-chlorophenoxy)methyl]-1-(3-fluorobenzoyl)piperidin-3-yl]-N-methylacetamide
CID 110080938

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-(3-methoxyphenyl)sulfonylpiperidin-3-yl]-N-methylacetamide?
The IUPAC name of N-benzyl-2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-(3-methoxyphenyl)sulfonylpiperidin-3-yl]-N-methylacetamide (CID 124963710) is N-benzyl-2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-(3-methoxyphenyl)sulfonylpiperidin-3-yl]-N-methylacetamide.
What is the SMILES notation for N-benzyl-2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-(3-methoxyphenyl)sulfonylpiperidin-3-yl]-N-methylacetamide?
The canonical SMILES for N-benzyl-2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-(3-methoxyphenyl)sulfonylpiperidin-3-yl]-N-methylacetamide is COc1cccc(S(=O)(=O)N2CCC[C@](COc3ccc(Cl)cc3)(CC(=O)N(C)Cc3ccccc3)C2)c1.
What is the InChIKey of N-benzyl-2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-(3-methoxyphenyl)sulfonylpiperidin-3-yl]-N-methylacetamide?
The InChIKey is HSDMVDFIELCJNE-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H33ClN2O5S/c1-31(20-23-8-4-3-5-9-23)28(33)19-29(22-37-25-14-12-24(30)13-15-25)16-7-17-32(21-29)38(34,35)27-11-6-10-26(18-27)36-2/h3-6,8-15,18H,7,16-17,19-22H2,1-2H3/t29-/m0/s1.
What are the key properties of N-benzyl-2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-(3-methoxyphenyl)sulfonylpiperidin-3-yl]-N-methylacetamide?
N-benzyl-2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-(3-methoxyphenyl)sulfonylpiperidin-3-yl]-N-methylacetamide has a molecular weight of 557.11 g/mol, XLogP of 5.25, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-(3-methoxyphenyl)sulfonylpiperidin-3-yl]-N-methylacetamide is sourced from PubChem (CID 124963710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).