(5S)-5-[[[benzyl(methyl)sulfamoyl]-(pyridin-4-ylmethyl)amino]methyl]pyrrolidin-2-one

C19H24N4O3S — CID 131925449

IUPAC(5S)-5-[[[benzyl(methyl)sulfamoyl]-(pyridin-4-ylmethyl)amino]methyl]pyrrolidin-2-one
SMILESCN(Cc1ccccc1)S(=O)(=O)N(Cc1ccncc1)C[C@@H]1CCC(=O)N1
InChIInChI=1S/C19H24N4O3S/c1-22(13-16-5-3-2-4-6-16)27(25,26)23(14-17-9-11-20-12-10-17)15-18-7-8-19(24)21-18/h2-6,9-12,18H,7-8,13-15H2,1H3,(H,21,24)/t18-/m0/s1
InChIKeyRFDBUEDSKAVUNY-SFHVURJKSA-N
MW388.49 g/mol
LogP1.54
Rot. Bonds8

About (5S)-5-[[[benzyl(methyl)sulfamoyl]-(pyridin-4-ylmethyl)amino]methyl]pyrrolidin-2-one

(5S)-5-[[[benzyl(methyl)sulfamoyl]-(pyridin-4-ylmethyl)amino]methyl]pyrrolidin-2-one (PubChem CID 131925449) has the molecular formula C19H24N4O3S and a molecular weight of 388.49 g/mol. Its IUPAC name is (5S)-5-[[[benzyl(methyl)sulfamoyl]-(pyridin-4-ylmethyl)amino]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-5-[[[benzyl(methyl)sulfamoyl]-(pyridin-4-ylmethyl)amino]methyl]pyrrolidin-2-one
PubChem CID131925449
Molecular FormulaC19H24N4O3S
Molecular Weight388.49 g/mol
Exact Mass388.16
IUPAC Name(5S)-5-[[[benzyl(methyl)sulfamoyl]-(pyridin-4-ylmethyl)amino]methyl]pyrrolidin-2-one
SMILESCN(Cc1ccccc1)S(=O)(=O)N(Cc1ccncc1)C[C@@H]1CCC(=O)N1
InChIInChI=1S/C19H24N4O3S/c1-22(13-16-5-3-2-4-6-16)27(25,26)23(14-17-9-11-20-12-10-17)15-18-7-8-19(24)21-18/h2-6,9-12,18H,7-8,13-15H2,1H3,(H,21,24)/t18-/m0/s1
InChIKeyRFDBUEDSKAVUNY-SFHVURJKSA-N
XLogP1.54
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Norcotinine
CID 413
CR665
CID 25030387
Demethylcotinine
CID 92223
(2S)-2-amino-1-piperidin-1-yl-4-(pyridin-4-ylmethylamino)butan-1-one
CID 11346439
3-phenyl-N-(pyridin-4-ylmethyl)propanamide
CID 871256
N-(1-Phenylethyl)-4-pyridinecarboxamide
CID 3111420
(1S,2S)-1-(dimethylcarbamoyl)-3-[(3S)-3-fluoropyrrolidin-1-yl]-3-oxo-1-[4-(pyridin-3-yl)phenyl]propan-2-aminium; 2,2,2-trifluoroacetate
CID 91895787
(1S,2S)-1-(dimethylcarbamoyl)-3-[(3S)-3-fluoropyrrolidin-1-yl]-3-oxo-1-[4-(pyridin-4-yl)phenyl]propan-2-aminium; 2,2,2-trifluoroacetate
CID 91895788
(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-(pyridin-3-yl)phenyl]butan-2-aminium; 2,2,2-trifluoroacetate
CID 91895814
(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-(pyridin-4-yl)phenyl]butan-2-aminium; 2,2,2-trifluoroacetate
CID 91895815
(Phenylalaninyl-prolinyl)-(2-(pyridin-4-ylamino)-ethyl)-amine
CID 23586040
(2S)-N-[(6-carbamimidoyl-3-pyridinyl)methyl]-1-[(2R)-3,3-diphenyl-2-(sulfamoylamino)propanoyl]pyrrolidine-2-carboxamide
CID 10280794

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[[benzyl(methyl)sulfamoyl]-(pyridin-4-ylmethyl)amino]methyl]pyrrolidin-2-one?
The IUPAC name of (5S)-5-[[[benzyl(methyl)sulfamoyl]-(pyridin-4-ylmethyl)amino]methyl]pyrrolidin-2-one (CID 131925449) is (5S)-5-[[[benzyl(methyl)sulfamoyl]-(pyridin-4-ylmethyl)amino]methyl]pyrrolidin-2-one.
What is the SMILES notation for (5S)-5-[[[benzyl(methyl)sulfamoyl]-(pyridin-4-ylmethyl)amino]methyl]pyrrolidin-2-one?
The canonical SMILES for (5S)-5-[[[benzyl(methyl)sulfamoyl]-(pyridin-4-ylmethyl)amino]methyl]pyrrolidin-2-one is CN(Cc1ccccc1)S(=O)(=O)N(Cc1ccncc1)C[C@@H]1CCC(=O)N1.
What is the InChIKey of (5S)-5-[[[benzyl(methyl)sulfamoyl]-(pyridin-4-ylmethyl)amino]methyl]pyrrolidin-2-one?
The InChIKey is RFDBUEDSKAVUNY-SFHVURJKSA-N. The full InChI is InChI=1S/C19H24N4O3S/c1-22(13-16-5-3-2-4-6-16)27(25,26)23(14-17-9-11-20-12-10-17)15-18-7-8-19(24)21-18/h2-6,9-12,18H,7-8,13-15H2,1H3,(H,21,24)/t18-/m0/s1.
What are the key properties of (5S)-5-[[[benzyl(methyl)sulfamoyl]-(pyridin-4-ylmethyl)amino]methyl]pyrrolidin-2-one?
(5S)-5-[[[benzyl(methyl)sulfamoyl]-(pyridin-4-ylmethyl)amino]methyl]pyrrolidin-2-one has a molecular weight of 388.49 g/mol, XLogP of 1.54, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[[[benzyl(methyl)sulfamoyl]-(pyridin-4-ylmethyl)amino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 131925449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).