4-[(3-chloro-4-fluorophenyl)sulfonylamino]-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]benzamide

C23H19ClFN5O3S — CID 55973463

IUPAC4-[(3-chloro-4-fluorophenyl)sulfonylamino]-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]benzamide
SMILESO=C(NCc1cccc(Cn2cncn2)c1)c1ccc(NS(=O)(=O)c2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C23H19ClFN5O3S/c24-21-11-20(8-9-22(21)25)34(32,33)29-19-6-4-18(5-7-19)23(31)27-12-16-2-1-3-17(10-16)13-30-15-26-14-28-30/h1-11,14-15,29H,12-13H2,(H,27,31)
InChIKeyYQBMGPIBXADGSR-UHFFFAOYSA-N
MW499.96 g/mol
LogP3.85
Rot. Bonds8

About 4-[(3-chloro-4-fluorophenyl)sulfonylamino]-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]benzamide

4-[(3-chloro-4-fluorophenyl)sulfonylamino]-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]benzamide (PubChem CID 55973463) has the molecular formula C23H19ClFN5O3S and a molecular weight of 499.96 g/mol. Its IUPAC name is 4-[(3-chloro-4-fluorophenyl)sulfonylamino]-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]benzamide.

Molecular Properties

Compound Name4-[(3-chloro-4-fluorophenyl)sulfonylamino]-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]benzamide
PubChem CID55973463
Molecular FormulaC23H19ClFN5O3S
Molecular Weight499.96 g/mol
Exact Mass499.09
IUPAC Name4-[(3-chloro-4-fluorophenyl)sulfonylamino]-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]benzamide
SMILESO=C(NCc1cccc(Cn2cncn2)c1)c1ccc(NS(=O)(=O)c2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C23H19ClFN5O3S/c24-21-11-20(8-9-22(21)25)34(32,33)29-19-6-4-18(5-7-19)23(31)27-12-16-2-1-3-17(10-16)13-30-15-26-14-28-30/h1-11,14-15,29H,12-13H2,(H,27,31)
InChIKeyYQBMGPIBXADGSR-UHFFFAOYSA-N
XLogP3.85
TPSA105.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.96
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(3-fluoro-4-methylphenyl)sulfonylamino]-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]benzamide
CID 55867336
3,5-dichloro-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]benzamide
CID 55751554
4-[(3-chloro-4-fluorophenyl)sulfonylamino]-N-[[2-(imidazol-1-ylmethyl)phenyl]methyl]benzamide
CID 46552974
3-chloro-4-fluoro-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]benzenesulfonamide
CID 51320337
4-[(3-chloro-4-fluorophenyl)sulfonylamino]-N-(2-phenylethyl)benzamide
CID 43000805
4-[(4-fluoro-3-methylphenyl)sulfonylamino]-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]benzamide
CID 55734456
4-(diethylaminomethyl)-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]benzamide
CID 55867992
4-[(3,4-difluorophenyl)sulfonylamino]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]benzamide
CID 27167990
N-[3-[[[4-(1,2,4-triazol-1-ylmethyl)benzoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 55863137
3-fluoro-4-methyl-N-[2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methylcarbamoylamino]ethyl]benzamide
CID 55793823
4-[(4-fluoro-3-methylphenyl)sulfonylamino]-N-(pyridin-3-ylmethyl)benzamide
CID 24980410
4-[(3-chloro-4-fluorophenyl)sulfonylamino]-N-(3-methoxypropyl)benzamide
CID 26593242

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-4-fluorophenyl)sulfonylamino]-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]benzamide?
The IUPAC name of 4-[(3-chloro-4-fluorophenyl)sulfonylamino]-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]benzamide (CID 55973463) is 4-[(3-chloro-4-fluorophenyl)sulfonylamino]-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]benzamide.
What is the SMILES notation for 4-[(3-chloro-4-fluorophenyl)sulfonylamino]-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]benzamide?
The canonical SMILES for 4-[(3-chloro-4-fluorophenyl)sulfonylamino]-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]benzamide is O=C(NCc1cccc(Cn2cncn2)c1)c1ccc(NS(=O)(=O)c2ccc(F)c(Cl)c2)cc1.
What is the InChIKey of 4-[(3-chloro-4-fluorophenyl)sulfonylamino]-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]benzamide?
The InChIKey is YQBMGPIBXADGSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClFN5O3S/c24-21-11-20(8-9-22(21)25)34(32,33)29-19-6-4-18(5-7-19)23(31)27-12-16-2-1-3-17(10-16)13-30-15-26-14-28-30/h1-11,14-15,29H,12-13H2,(H,27,31).
What are the key properties of 4-[(3-chloro-4-fluorophenyl)sulfonylamino]-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]benzamide?
4-[(3-chloro-4-fluorophenyl)sulfonylamino]-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]benzamide has a molecular weight of 499.96 g/mol, XLogP of 3.85, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-4-fluorophenyl)sulfonylamino]-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]benzamide is sourced from PubChem (CID 55973463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).