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

C19H27N3O4S — CID 95196197

IUPAC(3S)-1-ethylsulfonyl-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]piperidine-3-carboxamide
SMILESCCS(=O)(=O)N1CCC[C@H](C(=O)NCc2cccc(N3CCCC3=O)c2)C1
InChIInChI=1S/C19H27N3O4S/c1-2-27(25,26)21-10-4-7-16(14-21)19(24)20-13-15-6-3-8-17(12-15)22-11-5-9-18(22)23/h3,6,8,12,16H,2,4-5,7,9-11,13-14H2,1H3,(H,20,24)/t16-/m0/s1
InChIKeyPGWHCQCYNJZJAL-INIZCTEOSA-N
MW393.51 g/mol
LogP1.49
Rot. Bonds6

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

(3S)-1-ethylsulfonyl-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]piperidine-3-carboxamide (PubChem CID 95196197) has the molecular formula C19H27N3O4S and a molecular weight of 393.51 g/mol. Its IUPAC name is (3S)-1-ethylsulfonyl-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-ethylsulfonyl-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]piperidine-3-carboxamide
PubChem CID95196197
Molecular FormulaC19H27N3O4S
Molecular Weight393.51 g/mol
Exact Mass393.17
IUPAC Name(3S)-1-ethylsulfonyl-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]piperidine-3-carboxamide
SMILESCCS(=O)(=O)N1CCC[C@H](C(=O)NCc2cccc(N3CCCC3=O)c2)C1
InChIInChI=1S/C19H27N3O4S/c1-2-27(25,26)21-10-4-7-16(14-21)19(24)20-13-15-6-3-8-17(12-15)22-11-5-9-18(22)23/h3,6,8,12,16H,2,4-5,7,9-11,13-14H2,1H3,(H,20,24)/t16-/m0/s1
InChIKeyPGWHCQCYNJZJAL-INIZCTEOSA-N
XLogP1.49
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-1-(benzenesulfonyl)-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]piperidine-3-carboxamide
CID 39002041
1-(4-chlorophenyl)sulfonyl-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]piperidine-3-carboxamide
CID 46451517
(3R)-1-methyl-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]piperidine-3-carboxamide
CID 95904457
1-ethylsulfonyl-N-[(3-methylphenyl)methyl]piperidine-3-carboxamide
CID 47001087
(3S)-1-ethylsulfonyl-N-[(3-fluorophenyl)methyl]piperidine-3-carboxamide
CID 94785162
(3S)-1-ethylsulfonyl-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide
CID 125074145
1-(2-fluorophenyl)sulfonyl-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]piperidine-4-carboxamide
CID 39515806
3-amino-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]cyclopentane-1-carboxamide;hydrochloride
CID 119724391
2-[3-[[(1-ethylsulfonylpiperidine-3-carbonyl)amino]methyl]phenoxy]acetic acid
CID 119246551
(3R)-1-methylsulfonyl-N-[3-(2-oxopyrrolidin-1-yl)phenyl]piperidine-3-carboxamide
CID 33173212
(3S)-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 41059893
(3R)-1-ethylsulfonyl-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 40515569

Frequently Asked Questions

What is the IUPAC name of (3S)-1-ethylsulfonyl-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-ethylsulfonyl-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]piperidine-3-carboxamide (CID 95196197) is (3S)-1-ethylsulfonyl-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-ethylsulfonyl-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-ethylsulfonyl-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]piperidine-3-carboxamide is CCS(=O)(=O)N1CCC[C@H](C(=O)NCc2cccc(N3CCCC3=O)c2)C1.
What is the InChIKey of (3S)-1-ethylsulfonyl-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]piperidine-3-carboxamide?
The InChIKey is PGWHCQCYNJZJAL-INIZCTEOSA-N. The full InChI is InChI=1S/C19H27N3O4S/c1-2-27(25,26)21-10-4-7-16(14-21)19(24)20-13-15-6-3-8-17(12-15)22-11-5-9-18(22)23/h3,6,8,12,16H,2,4-5,7,9-11,13-14H2,1H3,(H,20,24)/t16-/m0/s1.
What are the key properties of (3S)-1-ethylsulfonyl-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]piperidine-3-carboxamide?
(3S)-1-ethylsulfonyl-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]piperidine-3-carboxamide has a molecular weight of 393.51 g/mol, XLogP of 1.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-ethylsulfonyl-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]piperidine-3-carboxamide is sourced from PubChem (CID 95196197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).