(3S)-1-(benzenesulfonyl)-N-[3-(2-oxopyrrolidin-1-yl)phenyl]piperidine-3-carboxamide

C22H25N3O4S — CID 38802258

IUPAC(3S)-1-(benzenesulfonyl)-N-[3-(2-oxopyrrolidin-1-yl)phenyl]piperidine-3-carboxamide
SMILESO=C(Nc1cccc(N2CCCC2=O)c1)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C22H25N3O4S/c26-21-12-6-14-25(21)19-9-4-8-18(15-19)23-22(27)17-7-5-13-24(16-17)30(28,29)20-10-2-1-3-11-20/h1-4,8-11,15,17H,5-7,12-14,16H2,(H,23,27)/t17-/m0/s1
InChIKeyDEWSLVZWIHTUBA-KRWDZBQOSA-N
MW427.53 g/mol
LogP2.85
Rot. Bonds5

About (3S)-1-(benzenesulfonyl)-N-[3-(2-oxopyrrolidin-1-yl)phenyl]piperidine-3-carboxamide

(3S)-1-(benzenesulfonyl)-N-[3-(2-oxopyrrolidin-1-yl)phenyl]piperidine-3-carboxamide (PubChem CID 38802258) has the molecular formula C22H25N3O4S and a molecular weight of 427.53 g/mol. Its IUPAC name is (3S)-1-(benzenesulfonyl)-N-[3-(2-oxopyrrolidin-1-yl)phenyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(benzenesulfonyl)-N-[3-(2-oxopyrrolidin-1-yl)phenyl]piperidine-3-carboxamide
PubChem CID38802258
Molecular FormulaC22H25N3O4S
Molecular Weight427.53 g/mol
Exact Mass427.16
IUPAC Name(3S)-1-(benzenesulfonyl)-N-[3-(2-oxopyrrolidin-1-yl)phenyl]piperidine-3-carboxamide
SMILESO=C(Nc1cccc(N2CCCC2=O)c1)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C22H25N3O4S/c26-21-12-6-14-25(21)19-9-4-8-18(15-19)23-22(27)17-7-5-13-24(16-17)30(28,29)20-10-2-1-3-11-20/h1-4,8-11,15,17H,5-7,12-14,16H2,(H,23,27)/t17-/m0/s1
InChIKeyDEWSLVZWIHTUBA-KRWDZBQOSA-N
XLogP2.85
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-1-methylsulfonyl-N-[3-(2-oxopyrrolidin-1-yl)phenyl]piperidine-3-carboxamide
CID 33173212
(3R)-1-(benzenesulfonyl)-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]piperidine-3-carboxamide
CID 39002041
(3R)-1-[4-(2-oxopyrrolidin-1-yl)phenyl]sulfonyl-N-pyridin-4-ylpiperidine-3-carboxamide
CID 41024996
(3S)-N-(3-acetamidophenyl)-1-(benzenesulfonyl)piperidine-3-carboxamide
CID 38764457
N-[3-(2-oxopiperidin-1-yl)phenyl]cyclopentanecarboxamide
CID 7687609
N-(3-benzamidophenyl)-1-(benzenesulfonyl)piperidine-3-carboxamide
CID 55796655
(3S)-1-(benzenesulfonyl)-N-[3-[(4-tert-butylbenzoyl)amino]phenyl]piperidine-3-carboxamide
CID 100660090
(3S)-N-[4-(azepan-1-ylsulfonyl)phenyl]-1-(benzenesulfonyl)piperidine-3-carboxamide
CID 100659269
(3R)-1-(benzenesulfonyl)-N-(3,4-difluorophenyl)piperidine-3-carboxamide
CID 28550014
1-(4-chlorophenyl)sulfonyl-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]piperidine-3-carboxamide
CID 46451517
(3S)-1-(benzenesulfonyl)-N-[4-fluoro-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 28550024
(3R)-1-(4-fluorophenyl)sulfonyl-N-[2-(2-oxopyrrolidin-1-yl)phenyl]piperidine-3-carboxamide
CID 41242824

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(benzenesulfonyl)-N-[3-(2-oxopyrrolidin-1-yl)phenyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-(benzenesulfonyl)-N-[3-(2-oxopyrrolidin-1-yl)phenyl]piperidine-3-carboxamide (CID 38802258) is (3S)-1-(benzenesulfonyl)-N-[3-(2-oxopyrrolidin-1-yl)phenyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(benzenesulfonyl)-N-[3-(2-oxopyrrolidin-1-yl)phenyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-(benzenesulfonyl)-N-[3-(2-oxopyrrolidin-1-yl)phenyl]piperidine-3-carboxamide is O=C(Nc1cccc(N2CCCC2=O)c1)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1.
What is the InChIKey of (3S)-1-(benzenesulfonyl)-N-[3-(2-oxopyrrolidin-1-yl)phenyl]piperidine-3-carboxamide?
The InChIKey is DEWSLVZWIHTUBA-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H25N3O4S/c26-21-12-6-14-25(21)19-9-4-8-18(15-19)23-22(27)17-7-5-13-24(16-17)30(28,29)20-10-2-1-3-11-20/h1-4,8-11,15,17H,5-7,12-14,16H2,(H,23,27)/t17-/m0/s1.
What are the key properties of (3S)-1-(benzenesulfonyl)-N-[3-(2-oxopyrrolidin-1-yl)phenyl]piperidine-3-carboxamide?
(3S)-1-(benzenesulfonyl)-N-[3-(2-oxopyrrolidin-1-yl)phenyl]piperidine-3-carboxamide has a molecular weight of 427.53 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(benzenesulfonyl)-N-[3-(2-oxopyrrolidin-1-yl)phenyl]piperidine-3-carboxamide is sourced from PubChem (CID 38802258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).