N-[4-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]methanesulfonamide

C17H20N4O3S2 — CID 9028831

IUPACN-[4-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(C(=O)CSc2nnc(C3CC3)n2C2CC2)cc1
InChIInChI=1S/C17H20N4O3S2/c1-26(23,24)20-13-6-4-11(5-7-13)15(22)10-25-17-19-18-16(12-2-3-12)21(17)14-8-9-14/h4-7,12,14,20H,2-3,8-10H2,1H3
InChIKeyNEVLZBZHOAHECF-UHFFFAOYSA-N
MW392.51 g/mol
LogP2.84
Rot. Bonds8

About N-[4-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]methanesulfonamide

N-[4-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]methanesulfonamide (PubChem CID 9028831) has the molecular formula C17H20N4O3S2 and a molecular weight of 392.51 g/mol. Its IUPAC name is N-[4-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]methanesulfonamide
PubChem CID9028831
Molecular FormulaC17H20N4O3S2
Molecular Weight392.51 g/mol
Exact Mass392.10
IUPAC NameN-[4-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(C(=O)CSc2nnc(C3CC3)n2C2CC2)cc1
InChIInChI=1S/C17H20N4O3S2/c1-26(23,24)20-13-6-4-11(5-7-13)15(22)10-25-17-19-18-16(12-2-3-12)21(17)14-8-9-14/h4-7,12,14,20H,2-3,8-10H2,1H3
InChIKeyNEVLZBZHOAHECF-UHFFFAOYSA-N
XLogP2.84
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.51
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]-2,2-dimethylpropanamide
CID 7665942
2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-hydroxyphenyl)ethanone
CID 9379234
N-[(1S)-1-[4-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]ethyl]acetamide
CID 9325831
methyl 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 17483257
2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide
CID 8970207
N-[4-[(2S)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]methanesulfonamide
CID 40953335
N-[4-[2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]acetamide
CID 8722614
2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-ethoxyphenyl)acetamide
CID 8970461
N-(3-acetamidophenyl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8971129
2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]acetamide
CID 41213947
2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]acetamide
CID 41213948
2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluoro-4-methylphenyl)acetamide
CID 7665218

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]methanesulfonamide (CID 9028831) is N-[4-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1ccc(C(=O)CSc2nnc(C3CC3)n2C2CC2)cc1.
What is the InChIKey of N-[4-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]methanesulfonamide?
The InChIKey is NEVLZBZHOAHECF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3S2/c1-26(23,24)20-13-6-4-11(5-7-13)15(22)10-25-17-19-18-16(12-2-3-12)21(17)14-8-9-14/h4-7,12,14,20H,2-3,8-10H2,1H3.
What are the key properties of N-[4-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]methanesulfonamide?
N-[4-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]methanesulfonamide has a molecular weight of 392.51 g/mol, XLogP of 2.84, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]methanesulfonamide is sourced from PubChem (CID 9028831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).