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

C34H43N3O5S — CID 42880610

IUPAC2-[benzenesulfonyl(2-methoxyethyl)amino]-N-[(4-methylphenyl)methyl]-N-[1-(2-phenylbutanoyl)piperidin-4-yl]acetamide
SMILESCCC(C(=O)N1CCC(N(Cc2ccc(C)cc2)C(=O)CN(CCOC)S(=O)(=O)c2ccccc2)CC1)c1ccccc1
InChIInChI=1S/C34H43N3O5S/c1-4-32(29-11-7-5-8-12-29)34(39)35-21-19-30(20-22-35)37(25-28-17-15-27(2)16-18-28)33(38)26-36(23-24-42-3)43(40,41)31-13-9-6-10-14-31/h5-18,30,32H,4,19-26H2,1-3H3
InChIKeyGLGUBYXPOQCZQD-UHFFFAOYSA-N
MW605.80 g/mol
LogP4.85
Rot. Bonds13

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

2-[benzenesulfonyl(2-methoxyethyl)amino]-N-[(4-methylphenyl)methyl]-N-[1-(2-phenylbutanoyl)piperidin-4-yl]acetamide (PubChem CID 42880610) has the molecular formula C34H43N3O5S and a molecular weight of 605.80 g/mol. Its IUPAC name is 2-[benzenesulfonyl(2-methoxyethyl)amino]-N-[(4-methylphenyl)methyl]-N-[1-(2-phenylbutanoyl)piperidin-4-yl]acetamide.

Molecular Properties

Compound Name2-[benzenesulfonyl(2-methoxyethyl)amino]-N-[(4-methylphenyl)methyl]-N-[1-(2-phenylbutanoyl)piperidin-4-yl]acetamide
PubChem CID42880610
Molecular FormulaC34H43N3O5S
Molecular Weight605.80 g/mol
Exact Mass605.29
IUPAC Name2-[benzenesulfonyl(2-methoxyethyl)amino]-N-[(4-methylphenyl)methyl]-N-[1-(2-phenylbutanoyl)piperidin-4-yl]acetamide
SMILESCCC(C(=O)N1CCC(N(Cc2ccc(C)cc2)C(=O)CN(CCOC)S(=O)(=O)c2ccccc2)CC1)c1ccccc1
InChIInChI=1S/C34H43N3O5S/c1-4-32(29-11-7-5-8-12-29)34(39)35-21-19-30(20-22-35)37(25-28-17-15-27(2)16-18-28)33(38)26-36(23-24-42-3)43(40,41)31-13-9-6-10-14-31/h5-18,30,32H,4,19-26H2,1-3H3
InChIKeyGLGUBYXPOQCZQD-UHFFFAOYSA-N
XLogP4.85
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.80
LogP ≤ 54.85
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-[(4-methylphenyl)methyl]-N-[1-(2-phenylbutanoyl)piperidin-4-yl]acetamide?
The IUPAC name of 2-[benzenesulfonyl(2-methoxyethyl)amino]-N-[(4-methylphenyl)methyl]-N-[1-(2-phenylbutanoyl)piperidin-4-yl]acetamide (CID 42880610) is 2-[benzenesulfonyl(2-methoxyethyl)amino]-N-[(4-methylphenyl)methyl]-N-[1-(2-phenylbutanoyl)piperidin-4-yl]acetamide.
What is the SMILES notation for 2-[benzenesulfonyl(2-methoxyethyl)amino]-N-[(4-methylphenyl)methyl]-N-[1-(2-phenylbutanoyl)piperidin-4-yl]acetamide?
The canonical SMILES for 2-[benzenesulfonyl(2-methoxyethyl)amino]-N-[(4-methylphenyl)methyl]-N-[1-(2-phenylbutanoyl)piperidin-4-yl]acetamide is CCC(C(=O)N1CCC(N(Cc2ccc(C)cc2)C(=O)CN(CCOC)S(=O)(=O)c2ccccc2)CC1)c1ccccc1.
What is the InChIKey of 2-[benzenesulfonyl(2-methoxyethyl)amino]-N-[(4-methylphenyl)methyl]-N-[1-(2-phenylbutanoyl)piperidin-4-yl]acetamide?
The InChIKey is GLGUBYXPOQCZQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43N3O5S/c1-4-32(29-11-7-5-8-12-29)34(39)35-21-19-30(20-22-35)37(25-28-17-15-27(2)16-18-28)33(38)26-36(23-24-42-3)43(40,41)31-13-9-6-10-14-31/h5-18,30,32H,4,19-26H2,1-3H3.
What are the key properties of 2-[benzenesulfonyl(2-methoxyethyl)amino]-N-[(4-methylphenyl)methyl]-N-[1-(2-phenylbutanoyl)piperidin-4-yl]acetamide?
2-[benzenesulfonyl(2-methoxyethyl)amino]-N-[(4-methylphenyl)methyl]-N-[1-(2-phenylbutanoyl)piperidin-4-yl]acetamide has a molecular weight of 605.80 g/mol, XLogP of 4.85, 13 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-[(4-methylphenyl)methyl]-N-[1-(2-phenylbutanoyl)piperidin-4-yl]acetamide is sourced from PubChem (CID 42880610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).