2-[benzenesulfonyl(2-methoxyethyl)amino]-N-(1-butanoylpiperidin-4-yl)-N-[(4-methylphenyl)methyl]acetamide

C28H39N3O5S — CID 46108036

IUPAC2-[benzenesulfonyl(2-methoxyethyl)amino]-N-(1-butanoylpiperidin-4-yl)-N-[(4-methylphenyl)methyl]acetamide
SMILESCCCC(=O)N1CCC(N(Cc2ccc(C)cc2)C(=O)CN(CCOC)S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C28H39N3O5S/c1-4-8-27(32)29-17-15-25(16-18-29)31(21-24-13-11-23(2)12-14-24)28(33)22-30(19-20-36-3)37(34,35)26-9-6-5-7-10-26/h5-7,9-14,25H,4,8,15-22H2,1-3H3
InChIKeyCFOWRQJHZTVPRN-UHFFFAOYSA-N
MW529.70 g/mol
LogP3.45
Rot. Bonds12

About 2-[benzenesulfonyl(2-methoxyethyl)amino]-N-(1-butanoylpiperidin-4-yl)-N-[(4-methylphenyl)methyl]acetamide

2-[benzenesulfonyl(2-methoxyethyl)amino]-N-(1-butanoylpiperidin-4-yl)-N-[(4-methylphenyl)methyl]acetamide (PubChem CID 46108036) has the molecular formula C28H39N3O5S and a molecular weight of 529.70 g/mol. Its IUPAC name is 2-[benzenesulfonyl(2-methoxyethyl)amino]-N-(1-butanoylpiperidin-4-yl)-N-[(4-methylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[benzenesulfonyl(2-methoxyethyl)amino]-N-(1-butanoylpiperidin-4-yl)-N-[(4-methylphenyl)methyl]acetamide
PubChem CID46108036
Molecular FormulaC28H39N3O5S
Molecular Weight529.70 g/mol
Exact Mass529.26
IUPAC Name2-[benzenesulfonyl(2-methoxyethyl)amino]-N-(1-butanoylpiperidin-4-yl)-N-[(4-methylphenyl)methyl]acetamide
SMILESCCCC(=O)N1CCC(N(Cc2ccc(C)cc2)C(=O)CN(CCOC)S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C28H39N3O5S/c1-4-8-27(32)29-17-15-25(16-18-29)31(21-24-13-11-23(2)12-14-24)28(33)22-30(19-20-36-3)37(34,35)26-9-6-5-7-10-26/h5-7,9-14,25H,4,8,15-22H2,1-3H3
InChIKeyCFOWRQJHZTVPRN-UHFFFAOYSA-N
XLogP3.45
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.70
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[benzenesulfonyl(2-methoxyethyl)amino]-N-(1-butanoylpiperidin-4-yl)-N-[(4-methylphenyl)methyl]acetamide?
The IUPAC name of 2-[benzenesulfonyl(2-methoxyethyl)amino]-N-(1-butanoylpiperidin-4-yl)-N-[(4-methylphenyl)methyl]acetamide (CID 46108036) is 2-[benzenesulfonyl(2-methoxyethyl)amino]-N-(1-butanoylpiperidin-4-yl)-N-[(4-methylphenyl)methyl]acetamide.
What is the SMILES notation for 2-[benzenesulfonyl(2-methoxyethyl)amino]-N-(1-butanoylpiperidin-4-yl)-N-[(4-methylphenyl)methyl]acetamide?
The canonical SMILES for 2-[benzenesulfonyl(2-methoxyethyl)amino]-N-(1-butanoylpiperidin-4-yl)-N-[(4-methylphenyl)methyl]acetamide is CCCC(=O)N1CCC(N(Cc2ccc(C)cc2)C(=O)CN(CCOC)S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 2-[benzenesulfonyl(2-methoxyethyl)amino]-N-(1-butanoylpiperidin-4-yl)-N-[(4-methylphenyl)methyl]acetamide?
The InChIKey is CFOWRQJHZTVPRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O5S/c1-4-8-27(32)29-17-15-25(16-18-29)31(21-24-13-11-23(2)12-14-24)28(33)22-30(19-20-36-3)37(34,35)26-9-6-5-7-10-26/h5-7,9-14,25H,4,8,15-22H2,1-3H3.
What are the key properties of 2-[benzenesulfonyl(2-methoxyethyl)amino]-N-(1-butanoylpiperidin-4-yl)-N-[(4-methylphenyl)methyl]acetamide?
2-[benzenesulfonyl(2-methoxyethyl)amino]-N-(1-butanoylpiperidin-4-yl)-N-[(4-methylphenyl)methyl]acetamide has a molecular weight of 529.70 g/mol, XLogP of 3.45, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzenesulfonyl(2-methoxyethyl)amino]-N-(1-butanoylpiperidin-4-yl)-N-[(4-methylphenyl)methyl]acetamide is sourced from PubChem (CID 46108036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).