N-[2-(difluoromethylsulfonyl)phenyl]-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide

C14H16F2N4O3S2 — CID 18141007

IUPACN-[2-(difluoromethylsulfonyl)phenyl]-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCCc1nc(SCC(=O)Nc2ccccc2S(=O)(=O)C(F)F)n[nH]1
InChIInChI=1S/C14H16F2N4O3S2/c1-2-5-11-18-14(20-19-11)24-8-12(21)17-9-6-3-4-7-10(9)25(22,23)13(15)16/h3-4,6-7,13H,2,5,8H2,1H3,(H,17,21)(H,18,19,20)
InChIKeyUZOWRBVCCIJBIA-UHFFFAOYSA-N
MW390.44 g/mol
LogP2.48
Rot. Bonds8

About N-[2-(difluoromethylsulfonyl)phenyl]-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-[2-(difluoromethylsulfonyl)phenyl]-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 18141007) has the molecular formula C14H16F2N4O3S2 and a molecular weight of 390.44 g/mol. Its IUPAC name is N-[2-(difluoromethylsulfonyl)phenyl]-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[2-(difluoromethylsulfonyl)phenyl]-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID18141007
Molecular FormulaC14H16F2N4O3S2
Molecular Weight390.44 g/mol
Exact Mass390.06
IUPAC NameN-[2-(difluoromethylsulfonyl)phenyl]-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCCc1nc(SCC(=O)Nc2ccccc2S(=O)(=O)C(F)F)n[nH]1
InChIInChI=1S/C14H16F2N4O3S2/c1-2-5-11-18-14(20-19-11)24-8-12(21)17-9-6-3-4-7-10(9)25(22,23)13(15)16/h3-4,6-7,13H,2,5,8H2,1H3,(H,17,21)(H,18,19,20)
InChIKeyUZOWRBVCCIJBIA-UHFFFAOYSA-N
XLogP2.48
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(difluoromethylsulfonyl)phenyl]-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-[2-(difluoromethylsulfonyl)phenyl]-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 18141007) is N-[2-(difluoromethylsulfonyl)phenyl]-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[2-(difluoromethylsulfonyl)phenyl]-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-[2-(difluoromethylsulfonyl)phenyl]-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is CCCc1nc(SCC(=O)Nc2ccccc2S(=O)(=O)C(F)F)n[nH]1.
What is the InChIKey of N-[2-(difluoromethylsulfonyl)phenyl]-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is UZOWRBVCCIJBIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2N4O3S2/c1-2-5-11-18-14(20-19-11)24-8-12(21)17-9-6-3-4-7-10(9)25(22,23)13(15)16/h3-4,6-7,13H,2,5,8H2,1H3,(H,17,21)(H,18,19,20).
What are the key properties of N-[2-(difluoromethylsulfonyl)phenyl]-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-[2-(difluoromethylsulfonyl)phenyl]-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 390.44 g/mol, XLogP of 2.48, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(difluoromethylsulfonyl)phenyl]-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 18141007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).