3-[(3,4-difluorophenyl)sulfonylamino]-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]propanamide

C14H17F2N5O3S2 — CID 56578329

IUPAC3-[(3,4-difluorophenyl)sulfonylamino]-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]propanamide
SMILESCn1c(CCNC(=O)CCNS(=O)(=O)c2ccc(F)c(F)c2)n[nH]c1=S
InChIInChI=1S/C14H17F2N5O3S2/c1-21-12(19-20-14(21)25)4-6-17-13(22)5-7-18-26(23,24)9-2-3-10(15)11(16)8-9/h2-3,8,18H,4-7H2,1H3,(H,17,22)(H,20,25)
InChIKeyPAVPOCXCJJWXFS-UHFFFAOYSA-N
MW405.45 g/mol
LogP0.78
Rot. Bonds8

About 3-[(3,4-difluorophenyl)sulfonylamino]-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]propanamide

3-[(3,4-difluorophenyl)sulfonylamino]-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]propanamide (PubChem CID 56578329) has the molecular formula C14H17F2N5O3S2 and a molecular weight of 405.45 g/mol. Its IUPAC name is 3-[(3,4-difluorophenyl)sulfonylamino]-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]propanamide.

Molecular Properties

Compound Name3-[(3,4-difluorophenyl)sulfonylamino]-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]propanamide
PubChem CID56578329
Molecular FormulaC14H17F2N5O3S2
Molecular Weight405.45 g/mol
Exact Mass405.07
IUPAC Name3-[(3,4-difluorophenyl)sulfonylamino]-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]propanamide
SMILESCn1c(CCNC(=O)CCNS(=O)(=O)c2ccc(F)c(F)c2)n[nH]c1=S
InChIInChI=1S/C14H17F2N5O3S2/c1-21-12(19-20-14(21)25)4-6-17-13(22)5-7-18-26(23,24)9-2-3-10(15)11(16)8-9/h2-3,8,18H,4-7H2,1H3,(H,17,22)(H,20,25)
InChIKeyPAVPOCXCJJWXFS-UHFFFAOYSA-N
XLogP0.78
TPSA108.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-[(4-acetylphenyl)sulfonylamino]-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]propanamide
CID 56547085
3-[(2-chlorophenyl)sulfonylamino]-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]propanamide
CID 56543673
3-[(3,4-difluorophenyl)sulfonylamino]-N-ethylpropanamide
CID 47101447
3-[(3,4-difluorophenyl)sulfonylamino]-N-[2-(2-fluorophenyl)ethyl]propanamide
CID 24547426
3-[(3,4-difluorophenyl)sulfonylamino]-N-methylpropanamide
CID 47101515
3-[(3,4-difluorophenyl)sulfonylamino]-N-[2-[di(propan-2-yl)amino]ethyl]propanamide
CID 55376345
2-[(4-fluorophenyl)sulfonylamino]-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide
CID 56543930
N-[2-(cyclohexen-1-yl)ethyl]-3-[(3,4-difluorophenyl)sulfonylamino]propanamide
CID 29261799
3-[(3,4-difluorophenyl)sulfonylamino]-N-propan-2-ylpropanamide
CID 24539448
2-(2-chloro-6-fluorophenyl)-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]acetamide
CID 56801601
3-[(3,4-difluorophenyl)sulfonylamino]-N-(2-phenoxyethyl)propanamide
CID 32934295
3-[(3,4-difluorophenyl)sulfonylamino]-N-(2-phenylsulfanylethyl)propanamide
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Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-difluorophenyl)sulfonylamino]-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]propanamide?
The IUPAC name of 3-[(3,4-difluorophenyl)sulfonylamino]-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]propanamide (CID 56578329) is 3-[(3,4-difluorophenyl)sulfonylamino]-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]propanamide.
What is the SMILES notation for 3-[(3,4-difluorophenyl)sulfonylamino]-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]propanamide?
The canonical SMILES for 3-[(3,4-difluorophenyl)sulfonylamino]-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]propanamide is Cn1c(CCNC(=O)CCNS(=O)(=O)c2ccc(F)c(F)c2)n[nH]c1=S.
What is the InChIKey of 3-[(3,4-difluorophenyl)sulfonylamino]-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]propanamide?
The InChIKey is PAVPOCXCJJWXFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2N5O3S2/c1-21-12(19-20-14(21)25)4-6-17-13(22)5-7-18-26(23,24)9-2-3-10(15)11(16)8-9/h2-3,8,18H,4-7H2,1H3,(H,17,22)(H,20,25).
What are the key properties of 3-[(3,4-difluorophenyl)sulfonylamino]-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]propanamide?
3-[(3,4-difluorophenyl)sulfonylamino]-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]propanamide has a molecular weight of 405.45 g/mol, XLogP of 0.78, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-difluorophenyl)sulfonylamino]-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]propanamide is sourced from PubChem (CID 56578329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).