(2S)-4-[benzenesulfonyl(methyl)amino]-2-cyano-3-oxo-N-pyridin-2-ylbutanamide

C17H16N4O4S — CID 98462417

IUPAC(2S)-4-[benzenesulfonyl(methyl)amino]-2-cyano-3-oxo-N-pyridin-2-ylbutanamide
SMILESCN(CC(=O)[C@H](C#N)C(=O)Nc1ccccn1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H16N4O4S/c1-21(26(24,25)13-7-3-2-4-8-13)12-15(22)14(11-18)17(23)20-16-9-5-6-10-19-16/h2-10,14H,12H2,1H3,(H,19,20,23)/t14-/m0/s1
InChIKeyGJMVDMDBUDLDOX-AWEZNQCLSA-N
MW372.41 g/mol
LogP1.05
Rot. Bonds7

About (2S)-4-[benzenesulfonyl(methyl)amino]-2-cyano-3-oxo-N-pyridin-2-ylbutanamide

(2S)-4-[benzenesulfonyl(methyl)amino]-2-cyano-3-oxo-N-pyridin-2-ylbutanamide (PubChem CID 98462417) has the molecular formula C17H16N4O4S and a molecular weight of 372.41 g/mol. Its IUPAC name is (2S)-4-[benzenesulfonyl(methyl)amino]-2-cyano-3-oxo-N-pyridin-2-ylbutanamide.

Molecular Properties

Compound Name(2S)-4-[benzenesulfonyl(methyl)amino]-2-cyano-3-oxo-N-pyridin-2-ylbutanamide
PubChem CID98462417
Molecular FormulaC17H16N4O4S
Molecular Weight372.41 g/mol
Exact Mass372.09
IUPAC Name(2S)-4-[benzenesulfonyl(methyl)amino]-2-cyano-3-oxo-N-pyridin-2-ylbutanamide
SMILESCN(CC(=O)[C@H](C#N)C(=O)Nc1ccccn1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H16N4O4S/c1-21(26(24,25)13-7-3-2-4-8-13)12-15(22)14(11-18)17(23)20-16-9-5-6-10-19-16/h2-10,14H,12H2,1H3,(H,19,20,23)/t14-/m0/s1
InChIKeyGJMVDMDBUDLDOX-AWEZNQCLSA-N
XLogP1.05
TPSA120.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.41
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-cyano-4-(3-methylphenoxy)-3-oxo-N-pyridin-2-ylbutanamide
CID 98506852
2-[(3,4-dimethylphenyl)sulfonyl-methylamino]-N-pyridin-2-ylacetamide
CID 25343534
(2S)-2-cyano-5-(4-ethoxyphenyl)-3-oxo-N-pyridin-2-ylpentanamide
CID 98506736
2-cyano-3-(4-fluorophenyl)-3-oxo-N-pyridin-2-ylpropanamide
CID 48909055
(2S)-2-cyano-4-(2-ethylbenzimidazol-1-yl)-3-oxo-N-pyridin-2-ylbutanamide
CID 98470480
(2S)-2-cyano-3-(3,5-dimethoxy-4-methylphenyl)-3-oxo-N-pyridin-2-ylpropanamide
CID 98506760
(2S)-2-cyano-3-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-3-oxo-N-pyridin-2-ylpropanamide
CID 98506860
3-(1-tert-butyl-5-propan-2-ylpyrazol-3-yl)-2-cyano-3-oxo-N-pyridin-2-ylpropanamide
CID 55885114
methyl N-[3-[(2R)-2-cyano-3-oxo-3-(pyridin-2-ylamino)propanoyl]phenyl]carbamate
CID 98142120
(Z,2R)-2-cyano-3-oxo-N-pyridin-2-yl-5-(1,3,5-trimethylpyrazol-4-yl)pent-4-enamide
CID 98505051
(2R)-3-(2,1,3-benzothiadiazol-5-yl)-2-cyano-3-oxo-N-pyridin-2-ylpropanamide
CID 129358332
2-cyano-5-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]-3-oxo-N-pyridin-2-ylpentanamide
CID 48908703

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[benzenesulfonyl(methyl)amino]-2-cyano-3-oxo-N-pyridin-2-ylbutanamide?
The IUPAC name of (2S)-4-[benzenesulfonyl(methyl)amino]-2-cyano-3-oxo-N-pyridin-2-ylbutanamide (CID 98462417) is (2S)-4-[benzenesulfonyl(methyl)amino]-2-cyano-3-oxo-N-pyridin-2-ylbutanamide.
What is the SMILES notation for (2S)-4-[benzenesulfonyl(methyl)amino]-2-cyano-3-oxo-N-pyridin-2-ylbutanamide?
The canonical SMILES for (2S)-4-[benzenesulfonyl(methyl)amino]-2-cyano-3-oxo-N-pyridin-2-ylbutanamide is CN(CC(=O)[C@H](C#N)C(=O)Nc1ccccn1)S(=O)(=O)c1ccccc1.
What is the InChIKey of (2S)-4-[benzenesulfonyl(methyl)amino]-2-cyano-3-oxo-N-pyridin-2-ylbutanamide?
The InChIKey is GJMVDMDBUDLDOX-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H16N4O4S/c1-21(26(24,25)13-7-3-2-4-8-13)12-15(22)14(11-18)17(23)20-16-9-5-6-10-19-16/h2-10,14H,12H2,1H3,(H,19,20,23)/t14-/m0/s1.
What are the key properties of (2S)-4-[benzenesulfonyl(methyl)amino]-2-cyano-3-oxo-N-pyridin-2-ylbutanamide?
(2S)-4-[benzenesulfonyl(methyl)amino]-2-cyano-3-oxo-N-pyridin-2-ylbutanamide has a molecular weight of 372.41 g/mol, XLogP of 1.05, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[benzenesulfonyl(methyl)amino]-2-cyano-3-oxo-N-pyridin-2-ylbutanamide is sourced from PubChem (CID 98462417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).