1-butyl-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]-5-oxopyrrolidine-3-carboxamide

C21H31N3O4S — CID 17082688

IUPAC1-butyl-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]-5-oxopyrrolidine-3-carboxamide
SMILESCCCCN1CC(C(=O)Nc2ccc(S(=O)(=O)N3CCCC(C)C3)cc2)CC1=O
InChIInChI=1S/C21H31N3O4S/c1-3-4-11-23-15-17(13-20(23)25)21(26)22-18-7-9-19(10-8-18)29(27,28)24-12-5-6-16(2)14-24/h7-10,16-17H,3-6,11-15H2,1-2H3,(H,22,26)
InChIKeySAMRFXPZEJTCBR-UHFFFAOYSA-N
MW421.56 g/mol
LogP2.69
Rot. Bonds7

About 1-butyl-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]-5-oxopyrrolidine-3-carboxamide

1-butyl-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 17082688) has the molecular formula C21H31N3O4S and a molecular weight of 421.56 g/mol. Its IUPAC name is 1-butyl-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-butyl-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID17082688
Molecular FormulaC21H31N3O4S
Molecular Weight421.56 g/mol
Exact Mass421.20
IUPAC Name1-butyl-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]-5-oxopyrrolidine-3-carboxamide
SMILESCCCCN1CC(C(=O)Nc2ccc(S(=O)(=O)N3CCCC(C)C3)cc2)CC1=O
InChIInChI=1S/C21H31N3O4S/c1-3-4-11-23-15-17(13-20(23)25)21(26)22-18-7-9-19(10-8-18)29(27,28)24-12-5-6-16(2)14-24/h7-10,16-17H,3-6,11-15H2,1-2H3,(H,22,26)
InChIKeySAMRFXPZEJTCBR-UHFFFAOYSA-N
XLogP2.69
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.56
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-butyl-N-[4-(2-ethylpiperidin-1-yl)sulfonylphenyl]-5-oxopyrrolidine-3-carboxamide
CID 17082673
(3S)-1-(3-methylbutyl)-5-oxo-N-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide
CID 51718003
1-butyl-N-[4-(tert-butylsulfamoyl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 17082636
(3R)-N-(4-acetylphenyl)-1-butyl-5-oxopyrrolidine-3-carboxamide
CID 9398255
(3S)-5-oxo-1-(2-phenylethyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide
CID 2471735
1-(3-methylphenyl)-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]-5-oxopyrrolidine-3-carboxamide
CID 17120734
N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]-9-oxobicyclo[3.3.1]nonane-3-carboxamide
CID 16547474
N-(4-bromophenyl)-1-butyl-5-oxopyrrolidine-3-carboxamide
CID 17082489
(3S)-N-(4-bromophenyl)-1-butyl-5-oxopyrrolidine-3-carboxamide
CID 9398060
(3S)-1-butyl-N-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 27195496
N-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]acetamide
CID 743581
N-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]acetamide
CID 743584

Frequently Asked Questions

What is the IUPAC name of 1-butyl-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-butyl-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]-5-oxopyrrolidine-3-carboxamide (CID 17082688) is 1-butyl-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-butyl-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-butyl-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]-5-oxopyrrolidine-3-carboxamide is CCCCN1CC(C(=O)Nc2ccc(S(=O)(=O)N3CCCC(C)C3)cc2)CC1=O.
What is the InChIKey of 1-butyl-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is SAMRFXPZEJTCBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O4S/c1-3-4-11-23-15-17(13-20(23)25)21(26)22-18-7-9-19(10-8-18)29(27,28)24-12-5-6-16(2)14-24/h7-10,16-17H,3-6,11-15H2,1-2H3,(H,22,26).
What are the key properties of 1-butyl-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]-5-oxopyrrolidine-3-carboxamide?
1-butyl-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 421.56 g/mol, XLogP of 2.69, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 17082688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).