N-[4-[2-(2,2-difluoroacetyl)hydrazinyl]phenyl]-3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)benzenesulfonamide

C17H16F2N6O3S2 — CID 22895588

IUPACN-[4-[2-(2,2-difluoroacetyl)hydrazinyl]phenyl]-3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)benzenesulfonamide
SMILESCn1c(-c2cccc(S(=O)(=O)Nc3ccc(NNC(=O)C(F)F)cc3)c2)n[nH]c1=S
InChIInChI=1S/C17H16F2N6O3S2/c1-25-15(21-23-17(25)29)10-3-2-4-13(9-10)30(27,28)24-12-7-5-11(6-8-12)20-22-16(26)14(18)19/h2-9,14,20,24H,1H3,(H,22,26)(H,23,29)
InChIKeyQZEZQYHDMUNYED-UHFFFAOYSA-N
MW454.48 g/mol
LogP2.65
Rot. Bonds7

About N-[4-[2-(2,2-difluoroacetyl)hydrazinyl]phenyl]-3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)benzenesulfonamide

N-[4-[2-(2,2-difluoroacetyl)hydrazinyl]phenyl]-3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)benzenesulfonamide (PubChem CID 22895588) has the molecular formula C17H16F2N6O3S2 and a molecular weight of 454.48 g/mol. Its IUPAC name is N-[4-[2-(2,2-difluoroacetyl)hydrazinyl]phenyl]-3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-[4-[2-(2,2-difluoroacetyl)hydrazinyl]phenyl]-3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)benzenesulfonamide
PubChem CID22895588
Molecular FormulaC17H16F2N6O3S2
Molecular Weight454.48 g/mol
Exact Mass454.07
IUPAC NameN-[4-[2-(2,2-difluoroacetyl)hydrazinyl]phenyl]-3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)benzenesulfonamide
SMILESCn1c(-c2cccc(S(=O)(=O)Nc3ccc(NNC(=O)C(F)F)cc3)c2)n[nH]c1=S
InChIInChI=1S/C17H16F2N6O3S2/c1-25-15(21-23-17(25)29)10-3-2-4-13(9-10)30(27,28)24-12-7-5-11(6-8-12)20-22-16(26)14(18)19/h2-9,14,20,24H,1H3,(H,22,26)(H,23,29)
InChIKeyQZEZQYHDMUNYED-UHFFFAOYSA-N
XLogP2.65
TPSA120.91 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.48
LogP ≤ 52.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]benzenesulfonamide
CID 18524117
2-fluoro-N-[3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]benzamide
CID 940632
N-[4-(4-hydroxyphenyl)phenyl]-3-methylbenzenesulfonamide
CID 53324532
N-[4-[4-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide
CID 18524127
N-[4-[4-(2,3-dimethylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide
CID 18524128
2-methyl-5-[(3-methylphenyl)sulfamoyl]-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide
CID 56578076
3-(benzenesulfonamido)-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide
CID 56543608
N-(4-ethylphenyl)-3-(4-fluorophenyl)benzenesulfonamide
CID 71211560
4-[(3-methylphenyl)sulfonylamino]benzenesulfonic acid
CID 21052319
3-(3-fluoro-4-methylphenyl)-4-methyl-1H-1,2,4-triazole-5-thione
CID 115389457
N,3-diphenylbenzenesulfonamide
CID 54513984
N-[4-(1-hydroxyethyl)phenyl]-3-methylbenzenesulfonamide
CID 43508584

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(2,2-difluoroacetyl)hydrazinyl]phenyl]-3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)benzenesulfonamide?
The IUPAC name of N-[4-[2-(2,2-difluoroacetyl)hydrazinyl]phenyl]-3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)benzenesulfonamide (CID 22895588) is N-[4-[2-(2,2-difluoroacetyl)hydrazinyl]phenyl]-3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)benzenesulfonamide.
What is the SMILES notation for N-[4-[2-(2,2-difluoroacetyl)hydrazinyl]phenyl]-3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)benzenesulfonamide?
The canonical SMILES for N-[4-[2-(2,2-difluoroacetyl)hydrazinyl]phenyl]-3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)benzenesulfonamide is Cn1c(-c2cccc(S(=O)(=O)Nc3ccc(NNC(=O)C(F)F)cc3)c2)n[nH]c1=S.
What is the InChIKey of N-[4-[2-(2,2-difluoroacetyl)hydrazinyl]phenyl]-3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)benzenesulfonamide?
The InChIKey is QZEZQYHDMUNYED-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2N6O3S2/c1-25-15(21-23-17(25)29)10-3-2-4-13(9-10)30(27,28)24-12-7-5-11(6-8-12)20-22-16(26)14(18)19/h2-9,14,20,24H,1H3,(H,22,26)(H,23,29).
What are the key properties of N-[4-[2-(2,2-difluoroacetyl)hydrazinyl]phenyl]-3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)benzenesulfonamide?
N-[4-[2-(2,2-difluoroacetyl)hydrazinyl]phenyl]-3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)benzenesulfonamide has a molecular weight of 454.48 g/mol, XLogP of 2.65, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(2,2-difluoroacetyl)hydrazinyl]phenyl]-3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)benzenesulfonamide is sourced from PubChem (CID 22895588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).