1-(4-methylphenyl)sulfonyl-N-(2-pyrrolidin-1-ylphenyl)piperidine-4-carboxamide

C23H29N3O3S — CID 18190086

IUPAC1-(4-methylphenyl)sulfonyl-N-(2-pyrrolidin-1-ylphenyl)piperidine-4-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3N3CCCC3)CC2)cc1
InChIInChI=1S/C23H29N3O3S/c1-18-8-10-20(11-9-18)30(28,29)26-16-12-19(13-17-26)23(27)24-21-6-2-3-7-22(21)25-14-4-5-15-25/h2-3,6-11,19H,4-5,12-17H2,1H3,(H,24,27)
InChIKeyJYWHQROZQIGCJL-UHFFFAOYSA-N
MW427.57 g/mol
LogP3.63
Rot. Bonds5

About 1-(4-methylphenyl)sulfonyl-N-(2-pyrrolidin-1-ylphenyl)piperidine-4-carboxamide

1-(4-methylphenyl)sulfonyl-N-(2-pyrrolidin-1-ylphenyl)piperidine-4-carboxamide (PubChem CID 18190086) has the molecular formula C23H29N3O3S and a molecular weight of 427.57 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-N-(2-pyrrolidin-1-ylphenyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-N-(2-pyrrolidin-1-ylphenyl)piperidine-4-carboxamide
PubChem CID18190086
Molecular FormulaC23H29N3O3S
Molecular Weight427.57 g/mol
Exact Mass427.19
IUPAC Name1-(4-methylphenyl)sulfonyl-N-(2-pyrrolidin-1-ylphenyl)piperidine-4-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3N3CCCC3)CC2)cc1
InChIInChI=1S/C23H29N3O3S/c1-18-8-10-20(11-9-18)30(28,29)26-16-12-19(13-17-26)23(27)24-21-6-2-3-7-22(21)25-14-4-5-15-25/h2-3,6-11,19H,4-5,12-17H2,1H3,(H,24,27)
InChIKeyJYWHQROZQIGCJL-UHFFFAOYSA-N
XLogP3.63
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonyl-N-(2-pyrrolidin-1-ylphenyl)piperidine-4-carboxamide?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-N-(2-pyrrolidin-1-ylphenyl)piperidine-4-carboxamide (CID 18190086) is 1-(4-methylphenyl)sulfonyl-N-(2-pyrrolidin-1-ylphenyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-N-(2-pyrrolidin-1-ylphenyl)piperidine-4-carboxamide?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-N-(2-pyrrolidin-1-ylphenyl)piperidine-4-carboxamide is Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3N3CCCC3)CC2)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-N-(2-pyrrolidin-1-ylphenyl)piperidine-4-carboxamide?
The InChIKey is JYWHQROZQIGCJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3S/c1-18-8-10-20(11-9-18)30(28,29)26-16-12-19(13-17-26)23(27)24-21-6-2-3-7-22(21)25-14-4-5-15-25/h2-3,6-11,19H,4-5,12-17H2,1H3,(H,24,27).
What are the key properties of 1-(4-methylphenyl)sulfonyl-N-(2-pyrrolidin-1-ylphenyl)piperidine-4-carboxamide?
1-(4-methylphenyl)sulfonyl-N-(2-pyrrolidin-1-ylphenyl)piperidine-4-carboxamide has a molecular weight of 427.57 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonyl-N-(2-pyrrolidin-1-ylphenyl)piperidine-4-carboxamide is sourced from PubChem (CID 18190086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).