2-[ethylsulfonyl(propyl)amino]-N-[1-(4-methoxybenzoyl)piperidin-4-yl]-N-[(2-methylphenyl)methyl]acetamide

C28H39N3O5S — CID 46108846

IUPAC2-[ethylsulfonyl(propyl)amino]-N-[1-(4-methoxybenzoyl)piperidin-4-yl]-N-[(2-methylphenyl)methyl]acetamide
SMILESCCCN(CC(=O)N(Cc1ccccc1C)C1CCN(C(=O)c2ccc(OC)cc2)CC1)S(=O)(=O)CC
InChIInChI=1S/C28H39N3O5S/c1-5-17-30(37(34,35)6-2)21-27(32)31(20-24-10-8-7-9-22(24)3)25-15-18-29(19-16-25)28(33)23-11-13-26(36-4)14-12-23/h7-14,25H,5-6,15-21H2,1-4H3
InChIKeyWBGMDKSDIUGGLL-UHFFFAOYSA-N
MW529.70 g/mol
LogP3.70
Rot. Bonds11

About 2-[ethylsulfonyl(propyl)amino]-N-[1-(4-methoxybenzoyl)piperidin-4-yl]-N-[(2-methylphenyl)methyl]acetamide

2-[ethylsulfonyl(propyl)amino]-N-[1-(4-methoxybenzoyl)piperidin-4-yl]-N-[(2-methylphenyl)methyl]acetamide (PubChem CID 46108846) has the molecular formula C28H39N3O5S and a molecular weight of 529.70 g/mol. Its IUPAC name is 2-[ethylsulfonyl(propyl)amino]-N-[1-(4-methoxybenzoyl)piperidin-4-yl]-N-[(2-methylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[ethylsulfonyl(propyl)amino]-N-[1-(4-methoxybenzoyl)piperidin-4-yl]-N-[(2-methylphenyl)methyl]acetamide
PubChem CID46108846
Molecular FormulaC28H39N3O5S
Molecular Weight529.70 g/mol
Exact Mass529.26
IUPAC Name2-[ethylsulfonyl(propyl)amino]-N-[1-(4-methoxybenzoyl)piperidin-4-yl]-N-[(2-methylphenyl)methyl]acetamide
SMILESCCCN(CC(=O)N(Cc1ccccc1C)C1CCN(C(=O)c2ccc(OC)cc2)CC1)S(=O)(=O)CC
InChIInChI=1S/C28H39N3O5S/c1-5-17-30(37(34,35)6-2)21-27(32)31(20-24-10-8-7-9-22(24)3)25-15-18-29(19-16-25)28(33)23-11-13-26(36-4)14-12-23/h7-14,25H,5-6,15-21H2,1-4H3
InChIKeyWBGMDKSDIUGGLL-UHFFFAOYSA-N
XLogP3.70
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.70
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(4-butoxybenzoyl)piperidin-4-yl]-2-[ethylsulfonyl(propyl)amino]-N-[(2-methylphenyl)methyl]acetamide
CID 46108875
N-[(4-fluorophenyl)methyl]-N-[1-(4-methoxybenzoyl)piperidin-4-yl]-2-[propyl(propylsulfonyl)amino]acetamide
CID 46108758
2-[ethylsulfonyl(propyl)amino]-N-[1-(3-methylbutanoyl)piperidin-4-yl]-N-[(2-methylphenyl)methyl]acetamide
CID 46108870
2-[ethylsulfonyl(propyl)amino]-N-[(2-methylphenyl)methyl]-N-[1-(2-thiophen-2-ylacetyl)piperidin-4-yl]acetamide
CID 42880734
N-[1-(2-methylbenzoyl)piperidin-4-yl]-2-[3-methylbutyl(propylsulfonyl)amino]-N-[(2-methylphenyl)methyl]acetamide
CID 46108129
N-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-2-[ethylsulfonyl(propyl)amino]-N-[(2-methylphenyl)methyl]acetamide
CID 46108957
N-(3-chlorophenyl)-4-[[2-[ethylsulfonyl(propyl)amino]acetyl]-[(2-methylphenyl)methyl]amino]piperidine-1-carboxamide
CID 46108926
N-[1-(4-bromobenzoyl)piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-[propyl(propylsulfonyl)amino]acetamide
CID 46108778
4-[[2-[benzenesulfonyl(propyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-phenylpiperidine-1-carboxamide
CID 42880652
2-[benzenesulfonyl(propyl)amino]-N-[1-(cyclohexanecarbonyl)piperidin-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 46108517
2-[benzenesulfonyl(propyl)amino]-N-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 46108535
N-[1-(4-butylbenzoyl)piperidin-4-yl]-2-[ethylsulfonyl(2-methoxyethyl)amino]-N-[(3-fluorophenyl)methyl]acetamide
CID 42880726

Frequently Asked Questions

What is the IUPAC name of 2-[ethylsulfonyl(propyl)amino]-N-[1-(4-methoxybenzoyl)piperidin-4-yl]-N-[(2-methylphenyl)methyl]acetamide?
The IUPAC name of 2-[ethylsulfonyl(propyl)amino]-N-[1-(4-methoxybenzoyl)piperidin-4-yl]-N-[(2-methylphenyl)methyl]acetamide (CID 46108846) is 2-[ethylsulfonyl(propyl)amino]-N-[1-(4-methoxybenzoyl)piperidin-4-yl]-N-[(2-methylphenyl)methyl]acetamide.
What is the SMILES notation for 2-[ethylsulfonyl(propyl)amino]-N-[1-(4-methoxybenzoyl)piperidin-4-yl]-N-[(2-methylphenyl)methyl]acetamide?
The canonical SMILES for 2-[ethylsulfonyl(propyl)amino]-N-[1-(4-methoxybenzoyl)piperidin-4-yl]-N-[(2-methylphenyl)methyl]acetamide is CCCN(CC(=O)N(Cc1ccccc1C)C1CCN(C(=O)c2ccc(OC)cc2)CC1)S(=O)(=O)CC.
What is the InChIKey of 2-[ethylsulfonyl(propyl)amino]-N-[1-(4-methoxybenzoyl)piperidin-4-yl]-N-[(2-methylphenyl)methyl]acetamide?
The InChIKey is WBGMDKSDIUGGLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O5S/c1-5-17-30(37(34,35)6-2)21-27(32)31(20-24-10-8-7-9-22(24)3)25-15-18-29(19-16-25)28(33)23-11-13-26(36-4)14-12-23/h7-14,25H,5-6,15-21H2,1-4H3.
What are the key properties of 2-[ethylsulfonyl(propyl)amino]-N-[1-(4-methoxybenzoyl)piperidin-4-yl]-N-[(2-methylphenyl)methyl]acetamide?
2-[ethylsulfonyl(propyl)amino]-N-[1-(4-methoxybenzoyl)piperidin-4-yl]-N-[(2-methylphenyl)methyl]acetamide has a molecular weight of 529.70 g/mol, XLogP of 3.70, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethylsulfonyl(propyl)amino]-N-[1-(4-methoxybenzoyl)piperidin-4-yl]-N-[(2-methylphenyl)methyl]acetamide is sourced from PubChem (CID 46108846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).