(2S)-1-(benzenesulfonyl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]pyrrolidine-2-carboxamide

C16H23N3O4S — CID 30837322

IUPAC(2S)-1-(benzenesulfonyl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]pyrrolidine-2-carboxamide
SMILESCC(C)NC(=O)CNC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H23N3O4S/c1-12(2)18-15(20)11-17-16(21)14-9-6-10-19(14)24(22,23)13-7-4-3-5-8-13/h3-5,7-8,12,14H,6,9-11H2,1-2H3,(H,17,21)(H,18,20)/t14-/m0/s1
InChIKeyZFOKDXJOTGEYRQ-AWEZNQCLSA-N
MW353.44 g/mol
LogP0.48
Rot. Bonds6

About (2S)-1-(benzenesulfonyl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]pyrrolidine-2-carboxamide

(2S)-1-(benzenesulfonyl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]pyrrolidine-2-carboxamide (PubChem CID 30837322) has the molecular formula C16H23N3O4S and a molecular weight of 353.44 g/mol. Its IUPAC name is (2S)-1-(benzenesulfonyl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(benzenesulfonyl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]pyrrolidine-2-carboxamide
PubChem CID30837322
Molecular FormulaC16H23N3O4S
Molecular Weight353.44 g/mol
Exact Mass353.14
IUPAC Name(2S)-1-(benzenesulfonyl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]pyrrolidine-2-carboxamide
SMILESCC(C)NC(=O)CNC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H23N3O4S/c1-12(2)18-15(20)11-17-16(21)14-9-6-10-19(14)24(22,23)13-7-4-3-5-8-13/h3-5,7-8,12,14H,6,9-11H2,1-2H3,(H,17,21)(H,18,20)/t14-/m0/s1
InChIKeyZFOKDXJOTGEYRQ-AWEZNQCLSA-N
XLogP0.48
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-(benzenesulfonyl)-N-propan-2-ylpyrrolidine-2-carboxamide
CID 165121500
1-(benzenesulfonyl)-N-[2-(methylamino)propyl]piperidine-2-carboxamide
CID 120827222
1-(benzenesulfonyl)-N-[2-(ethylamino)ethyl]pyrrolidine-2-carboxamide
CID 119509273
1-(benzenesulfonyl)-N-[(2,4,6-trimethylphenyl)methyl]pyrrolidine-2-carboxamide
CID 78851954
1-(benzenesulfonyl)-N-[2-(methylamino)propyl]piperidine-2-carboxamide;hydrochloride
CID 120827221
1-(benzenesulfonyl)-N-prop-2-ynylpiperidine-2-carboxamide
CID 46418890
1-(benzenesulfonyl)-N-(1-phenylethyl)piperidine-2-carboxamide
CID 17414721
1-(benzenesulfonyl)pyrrolidine-2-carbohydrazide
CID 555761
1-(benzenesulfonyl)-N-benzylpiperidine-2-carboxamide
CID 4320284
1-(benzenesulfonyl)-N-[(2R)-2-(ethylamino)propyl]piperidine-2-carboxamide;hydrochloride
CID 120652440
1-(benzenesulfonyl)-N-[2-(methylamino)ethyl]piperidine-2-carboxamide;hydrochloride
CID 119500164
(2S)-3-amino-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]propanoic acid
CID 131965367

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(benzenesulfonyl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(benzenesulfonyl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]pyrrolidine-2-carboxamide (CID 30837322) is (2S)-1-(benzenesulfonyl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(benzenesulfonyl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(benzenesulfonyl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]pyrrolidine-2-carboxamide is CC(C)NC(=O)CNC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1.
What is the InChIKey of (2S)-1-(benzenesulfonyl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]pyrrolidine-2-carboxamide?
The InChIKey is ZFOKDXJOTGEYRQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H23N3O4S/c1-12(2)18-15(20)11-17-16(21)14-9-6-10-19(14)24(22,23)13-7-4-3-5-8-13/h3-5,7-8,12,14H,6,9-11H2,1-2H3,(H,17,21)(H,18,20)/t14-/m0/s1.
What are the key properties of (2S)-1-(benzenesulfonyl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]pyrrolidine-2-carboxamide?
(2S)-1-(benzenesulfonyl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]pyrrolidine-2-carboxamide has a molecular weight of 353.44 g/mol, XLogP of 0.48, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(benzenesulfonyl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 30837322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).