N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide

C16H22FN5O3S2 — CID 56544009

IUPACN-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide
SMILESCCn1c(CNC(=O)CCCN(C)S(=O)(=O)c2ccc(F)cc2)n[nH]c1=S
InChIInChI=1S/C16H22FN5O3S2/c1-3-22-14(19-20-16(22)26)11-18-15(23)5-4-10-21(2)27(24,25)13-8-6-12(17)7-9-13/h6-9H,3-5,10-11H2,1-2H3,(H,18,23)(H,20,26)
InChIKeySGFIWJOFZIZIQZ-UHFFFAOYSA-N
MW415.52 g/mol
LogP1.82
Rot. Bonds9

About N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide

N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide (PubChem CID 56544009) has the molecular formula C16H22FN5O3S2 and a molecular weight of 415.52 g/mol. Its IUPAC name is N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide.

Molecular Properties

Compound NameN-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide
PubChem CID56544009
Molecular FormulaC16H22FN5O3S2
Molecular Weight415.52 g/mol
Exact Mass415.11
IUPAC NameN-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide
SMILESCCn1c(CNC(=O)CCCN(C)S(=O)(=O)c2ccc(F)cc2)n[nH]c1=S
InChIInChI=1S/C16H22FN5O3S2/c1-3-22-14(19-20-16(22)26)11-18-15(23)5-4-10-21(2)27(24,25)13-8-6-12(17)7-9-13/h6-9H,3-5,10-11H2,1-2H3,(H,18,23)(H,20,26)
InChIKeySGFIWJOFZIZIQZ-UHFFFAOYSA-N
XLogP1.82
TPSA100.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-chlorophenyl)methyl]-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide
CID 27660395
N-(3-aminopropyl)-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide;hydrochloride
CID 119405561
5-(diethylsulfamoyl)-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-methylbenzamide
CID 56543559
4-[(4-fluorophenyl)sulfonyl-methylamino]-N-[3-(methylamino)propyl]butanamide
CID 119430306
2-[5-(diethylsulfamoyl)-2-oxo-1-pyridinyl]-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]acetamide
CID 56576175
2-[2-[4-[(4-fluorophenyl)sulfonyl-methylamino]butanoylamino]ethylsulfanyl]acetic acid
CID 119241419
N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(3-fluorophenoxy)acetamide
CID 99804477
4-[(4-fluorophenyl)sulfonyl-methylamino]-N-[[2-(methanesulfonamido)phenyl]methyl]butanamide
CID 51115692
N-[1-(4-fluorophenyl)ethyl]-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide
CID 46806846
N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
CID 56543554
N-(5-fluoro-2-methylphenyl)-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide
CID 30855362
N-ethyl-4-[4-[(4-fluorophenyl)sulfonyl-methylamino]butanoylamino]benzamide
CID 55802134

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide?
The IUPAC name of N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide (CID 56544009) is N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide.
What is the SMILES notation for N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide?
The canonical SMILES for N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide is CCn1c(CNC(=O)CCCN(C)S(=O)(=O)c2ccc(F)cc2)n[nH]c1=S.
What is the InChIKey of N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide?
The InChIKey is SGFIWJOFZIZIQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN5O3S2/c1-3-22-14(19-20-16(22)26)11-18-15(23)5-4-10-21(2)27(24,25)13-8-6-12(17)7-9-13/h6-9H,3-5,10-11H2,1-2H3,(H,18,23)(H,20,26).
What are the key properties of N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide?
N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide has a molecular weight of 415.52 g/mol, XLogP of 1.82, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide is sourced from PubChem (CID 56544009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).