2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide

C17H23N5O3S2 — CID 4819254

IUPAC2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
SMILESCC(C)n1cnnc1SCC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C17H23N5O3S2/c1-13(2)22-12-18-20-17(22)26-11-16(23)19-14-6-5-7-15(10-14)27(24,25)21-8-3-4-9-21/h5-7,10,12-13H,3-4,8-9,11H2,1-2H3,(H,19,23)
InChIKeyKDULCKWLJYYLQG-UHFFFAOYSA-N
MW409.54 g/mol
LogP2.37
Rot. Bonds7

About 2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide

2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide (PubChem CID 4819254) has the molecular formula C17H23N5O3S2 and a molecular weight of 409.54 g/mol. Its IUPAC name is 2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide.

Molecular Properties

Compound Name2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
PubChem CID4819254
Molecular FormulaC17H23N5O3S2
Molecular Weight409.54 g/mol
Exact Mass409.12
IUPAC Name2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
SMILESCC(C)n1cnnc1SCC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C17H23N5O3S2/c1-13(2)22-12-18-20-17(22)26-11-16(23)19-14-6-5-7-15(10-14)27(24,25)21-8-3-4-9-21/h5-7,10,12-13H,3-4,8-9,11H2,1-2H3,(H,19,23)
InChIKeyKDULCKWLJYYLQG-UHFFFAOYSA-N
XLogP2.37
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.54
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide with MolForge

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Related Compounds

N-[3-[methyl(phenyl)sulfamoyl]phenyl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4881187
N-(3-methylphenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7675745
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-morpholin-4-ylsulfonylphenyl)acetamide
CID 4145244
N-(3-ethynylphenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 46569372
(3R)-3-phenyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)butanamide
CID 7926305
2-[1-(4-fluorophenyl)ethylsulfanyl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 60540977
2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
CID 16538154
N-[3-(azepan-1-ylsulfonyl)phenyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide
CID 4870004
N-(4-propan-2-ylphenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7675740
N-(3-piperidin-1-ylsulfonylphenyl)-2-pyridin-2-ylsulfanylacetamide
CID 7753229
N-(3-pyrrolidin-1-ylsulfonylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 8706804
2-(3-chloro-4-fluorophenyl)sulfanyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 29479546

Frequently Asked Questions

What is the IUPAC name of 2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide?
The IUPAC name of 2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide (CID 4819254) is 2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide.
What is the SMILES notation for 2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide?
The canonical SMILES for 2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide is CC(C)n1cnnc1SCC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1.
What is the InChIKey of 2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide?
The InChIKey is KDULCKWLJYYLQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O3S2/c1-13(2)22-12-18-20-17(22)26-11-16(23)19-14-6-5-7-15(10-14)27(24,25)21-8-3-4-9-21/h5-7,10,12-13H,3-4,8-9,11H2,1-2H3,(H,19,23).
What are the key properties of 2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide?
2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide has a molecular weight of 409.54 g/mol, XLogP of 2.37, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide is sourced from PubChem (CID 4819254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).