N-[(1R)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide

C20H23N5O3S2 — CID 29136147

IUPACN-[(1R)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
SMILESCSCC[C@@H](NS(=O)(=O)c1ccc(N2CCCC2=O)cc1)c1nnc2ccccn12
InChIInChI=1S/C20H23N5O3S2/c1-29-14-11-17(20-22-21-18-5-2-3-12-25(18)20)23-30(27,28)16-9-7-15(8-10-16)24-13-4-6-19(24)26/h2-3,5,7-10,12,17,23H,4,6,11,13-14H2,1H3/t17-/m1/s1
InChIKeyJYXPLCRNJMOHLV-QGZVFWFLSA-N
MW445.57 g/mol
LogP2.63
Rot. Bonds8

About N-[(1R)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide

N-[(1R)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide (PubChem CID 29136147) has the molecular formula C20H23N5O3S2 and a molecular weight of 445.57 g/mol. Its IUPAC name is N-[(1R)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(1R)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
PubChem CID29136147
Molecular FormulaC20H23N5O3S2
Molecular Weight445.57 g/mol
Exact Mass445.12
IUPAC NameN-[(1R)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
SMILESCSCC[C@@H](NS(=O)(=O)c1ccc(N2CCCC2=O)cc1)c1nnc2ccccn12
InChIInChI=1S/C20H23N5O3S2/c1-29-14-11-17(20-22-21-18-5-2-3-12-25(18)20)23-30(27,28)16-9-7-15(8-10-16)24-13-4-6-19(24)26/h2-3,5,7-10,12,17,23H,4,6,11,13-14H2,1H3/t17-/m1/s1
InChIKeyJYXPLCRNJMOHLV-QGZVFWFLSA-N
XLogP2.63
TPSA96.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2,5-dichloro-N-[(1R)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]benzenesulfonamide
CID 51722172
4-(2-oxopyrrolidin-1-yl)-N-pentan-2-ylbenzenesulfonamide
CID 43886220
4-(2-oxopyrrolidin-1-yl)-N-[(1S)-1-phenylpropyl]benzenesulfonamide
CID 30386601
N-[(2R)-butan-2-yl]-4-(2-oxopiperidin-1-yl)benzenesulfonamide
CID 42346693
N-(dicyclopropylmethyl)-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 31847318
N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetamide
CID 51268673
2,2,2-trichloro-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]acetamide
CID 23474192
4-(2-oxopiperidin-1-yl)-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]benzamide
CID 51248036
N-[(2R)-3-methylbutan-2-yl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 41200777
N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-(3-oxopiperazin-1-yl)sulfonylbenzamide
CID 55595743
2,5-dimethyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-1-phenylpyrrole-3-carboxamide
CID 55447973
2-methyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-5-methylsulfonylbenzamide
CID 55444575

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide?
The IUPAC name of N-[(1R)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide (CID 29136147) is N-[(1R)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide.
What is the SMILES notation for N-[(1R)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide?
The canonical SMILES for N-[(1R)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide is CSCC[C@@H](NS(=O)(=O)c1ccc(N2CCCC2=O)cc1)c1nnc2ccccn12.
What is the InChIKey of N-[(1R)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide?
The InChIKey is JYXPLCRNJMOHLV-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H23N5O3S2/c1-29-14-11-17(20-22-21-18-5-2-3-12-25(18)20)23-30(27,28)16-9-7-15(8-10-16)24-13-4-6-19(24)26/h2-3,5,7-10,12,17,23H,4,6,11,13-14H2,1H3/t17-/m1/s1.
What are the key properties of N-[(1R)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide?
N-[(1R)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide has a molecular weight of 445.57 g/mol, XLogP of 2.63, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide is sourced from PubChem (CID 29136147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).