1-(3,4-dimethylphenyl)sulfonyl-N-[2-(2-methylanilino)-2-oxoethyl]-N-propylpiperidine-4-carboxamide

C26H35N3O4S — CID 38680023

IUPAC1-(3,4-dimethylphenyl)sulfonyl-N-[2-(2-methylanilino)-2-oxoethyl]-N-propylpiperidine-4-carboxamide
SMILESCCCN(CC(=O)Nc1ccccc1C)C(=O)C1CCN(S(=O)(=O)c2ccc(C)c(C)c2)CC1
InChIInChI=1S/C26H35N3O4S/c1-5-14-28(18-25(30)27-24-9-7-6-8-20(24)3)26(31)22-12-15-29(16-13-22)34(32,33)23-11-10-19(2)21(4)17-23/h6-11,17,22H,5,12-16,18H2,1-4H3,(H,27,30)
InChIKeyVGHFIQGFBNTMDM-UHFFFAOYSA-N
MW485.65 g/mol
LogP3.89
Rot. Bonds8

About 1-(3,4-dimethylphenyl)sulfonyl-N-[2-(2-methylanilino)-2-oxoethyl]-N-propylpiperidine-4-carboxamide

1-(3,4-dimethylphenyl)sulfonyl-N-[2-(2-methylanilino)-2-oxoethyl]-N-propylpiperidine-4-carboxamide (PubChem CID 38680023) has the molecular formula C26H35N3O4S and a molecular weight of 485.65 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)sulfonyl-N-[2-(2-methylanilino)-2-oxoethyl]-N-propylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)sulfonyl-N-[2-(2-methylanilino)-2-oxoethyl]-N-propylpiperidine-4-carboxamide
PubChem CID38680023
Molecular FormulaC26H35N3O4S
Molecular Weight485.65 g/mol
Exact Mass485.23
IUPAC Name1-(3,4-dimethylphenyl)sulfonyl-N-[2-(2-methylanilino)-2-oxoethyl]-N-propylpiperidine-4-carboxamide
SMILESCCCN(CC(=O)Nc1ccccc1C)C(=O)C1CCN(S(=O)(=O)c2ccc(C)c(C)c2)CC1
InChIInChI=1S/C26H35N3O4S/c1-5-14-28(18-25(30)27-24-9-7-6-8-20(24)3)26(31)22-12-15-29(16-13-22)34(32,33)23-11-10-19(2)21(4)17-23/h6-11,17,22H,5,12-16,18H2,1-4H3,(H,27,30)
InChIKeyVGHFIQGFBNTMDM-UHFFFAOYSA-N
XLogP3.89
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.65
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)sulfonyl-N-[2-(2-methylanilino)-2-oxoethyl]-N-propylpiperidine-4-carboxamide?
The IUPAC name of 1-(3,4-dimethylphenyl)sulfonyl-N-[2-(2-methylanilino)-2-oxoethyl]-N-propylpiperidine-4-carboxamide (CID 38680023) is 1-(3,4-dimethylphenyl)sulfonyl-N-[2-(2-methylanilino)-2-oxoethyl]-N-propylpiperidine-4-carboxamide.
What is the SMILES notation for 1-(3,4-dimethylphenyl)sulfonyl-N-[2-(2-methylanilino)-2-oxoethyl]-N-propylpiperidine-4-carboxamide?
The canonical SMILES for 1-(3,4-dimethylphenyl)sulfonyl-N-[2-(2-methylanilino)-2-oxoethyl]-N-propylpiperidine-4-carboxamide is CCCN(CC(=O)Nc1ccccc1C)C(=O)C1CCN(S(=O)(=O)c2ccc(C)c(C)c2)CC1.
What is the InChIKey of 1-(3,4-dimethylphenyl)sulfonyl-N-[2-(2-methylanilino)-2-oxoethyl]-N-propylpiperidine-4-carboxamide?
The InChIKey is VGHFIQGFBNTMDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O4S/c1-5-14-28(18-25(30)27-24-9-7-6-8-20(24)3)26(31)22-12-15-29(16-13-22)34(32,33)23-11-10-19(2)21(4)17-23/h6-11,17,22H,5,12-16,18H2,1-4H3,(H,27,30).
What are the key properties of 1-(3,4-dimethylphenyl)sulfonyl-N-[2-(2-methylanilino)-2-oxoethyl]-N-propylpiperidine-4-carboxamide?
1-(3,4-dimethylphenyl)sulfonyl-N-[2-(2-methylanilino)-2-oxoethyl]-N-propylpiperidine-4-carboxamide has a molecular weight of 485.65 g/mol, XLogP of 3.89, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)sulfonyl-N-[2-(2-methylanilino)-2-oxoethyl]-N-propylpiperidine-4-carboxamide is sourced from PubChem (CID 38680023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).