(2S)-1-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]-N-propylpyrrolidine-2-carboxamide

C21H31N3O4S — CID 7679666

IUPAC(2S)-1-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]-N-propylpyrrolidine-2-carboxamide
SMILESCCCNC(=O)[C@@H]1CCCN1C(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C21H31N3O4S/c1-3-12-22-20(25)19-5-4-13-24(19)21(26)17-10-14-23(15-11-17)29(27,28)18-8-6-16(2)7-9-18/h6-9,17,19H,3-5,10-15H2,1-2H3,(H,22,25)/t19-/m0/s1
InChIKeyHCVGANFOFDPPIP-IBGZPJMESA-N
MW421.56 g/mol
LogP1.91
Rot. Bonds6

About (2S)-1-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]-N-propylpyrrolidine-2-carboxamide

(2S)-1-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]-N-propylpyrrolidine-2-carboxamide (PubChem CID 7679666) has the molecular formula C21H31N3O4S and a molecular weight of 421.56 g/mol. Its IUPAC name is (2S)-1-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]-N-propylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]-N-propylpyrrolidine-2-carboxamide
PubChem CID7679666
Molecular FormulaC21H31N3O4S
Molecular Weight421.56 g/mol
Exact Mass421.20
IUPAC Name(2S)-1-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]-N-propylpyrrolidine-2-carboxamide
SMILESCCCNC(=O)[C@@H]1CCCN1C(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C21H31N3O4S/c1-3-12-22-20(25)19-5-4-13-24(19)21(26)17-10-14-23(15-11-17)29(27,28)18-8-6-16(2)7-9-18/h6-9,17,19H,3-5,10-15H2,1-2H3,(H,22,25)/t19-/m0/s1
InChIKeyHCVGANFOFDPPIP-IBGZPJMESA-N
XLogP1.91
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.56
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3s,5r)-N-(2,2-Diphenylethyl)-5-{[(4-Methylphenyl)sulfonyl]amino}piperidine-3-Carboxamide
CID 11993712
N-[(4S)-3,3-dimethylpiperidin-4-yl]-2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide
CID 53360054
2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]-N-[(4S)-1,3,3-trimethylpiperidin-4-yl]acetamide
CID 57392940
N-[(4S)-1-cyclopentyl-3,3-dimethylpiperidin-4-yl]-2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide
CID 57392941
N-[(4S)-1-ethyl-3,3-dimethylpiperidin-4-yl]-2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide
CID 57396446
N-[(4S)-3,3-dimethyl-1-propylpiperidin-4-yl]-2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide
CID 57398235
N-[(4S)-1-cyclobutyl-3,3-dimethylpiperidin-4-yl]-2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide
CID 57398236
N-[(4S)-3,3-dimethyl-1-(2-methylpropyl)piperidin-4-yl]-2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide
CID 57403391
4-[(E)-2-chloroethenyl]-N-[(3S)-1-[(2S)-1-(morpholin-4-yl)-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]benzene-1-sulfonamide
CID 16125613
1-(4-Pentyl-benzenesulfonyl)-4-piperidin-1-yl-pyrrolidine-2-carboxylic acid hydroxyamide
CID 10693592
4-Morpholin-4-yl-1-(4-pentyl-benzenesulfonyl)-pyrrolidine-2-carboxylic acid hydroxyamide
CID 10764871
[(3R)-3-aminopyrrolidin-1-yl]-[(2S)-1-[4-(2,5-difluorophenyl)phenyl]sulfonylpiperidin-2-yl]methanone
CID 44570763

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]-N-propylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]-N-propylpyrrolidine-2-carboxamide (CID 7679666) is (2S)-1-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]-N-propylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]-N-propylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]-N-propylpyrrolidine-2-carboxamide is CCCNC(=O)[C@@H]1CCCN1C(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2)CC1.
What is the InChIKey of (2S)-1-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]-N-propylpyrrolidine-2-carboxamide?
The InChIKey is HCVGANFOFDPPIP-IBGZPJMESA-N. The full InChI is InChI=1S/C21H31N3O4S/c1-3-12-22-20(25)19-5-4-13-24(19)21(26)17-10-14-23(15-11-17)29(27,28)18-8-6-16(2)7-9-18/h6-9,17,19H,3-5,10-15H2,1-2H3,(H,22,25)/t19-/m0/s1.
What are the key properties of (2S)-1-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]-N-propylpyrrolidine-2-carboxamide?
(2S)-1-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]-N-propylpyrrolidine-2-carboxamide has a molecular weight of 421.56 g/mol, XLogP of 1.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]-N-propylpyrrolidine-2-carboxamide is sourced from PubChem (CID 7679666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).