N-(3-chloro-4-fluorophenyl)-3-(3,3-difluoroazepan-1-yl)sulfonyl-4-fluorobenzamide

C19H17ClF4N2O3S — CID 118230077

IUPACN-(3-chloro-4-fluorophenyl)-3-(3,3-difluoroazepan-1-yl)sulfonyl-4-fluorobenzamide
SMILESO=C(Nc1ccc(F)c(Cl)c1)c1ccc(F)c(S(=O)(=O)N2CCCCC(F)(F)C2)c1
InChIInChI=1S/C19H17ClF4N2O3S/c20-14-10-13(4-6-15(14)21)25-18(27)12-3-5-16(22)17(9-12)30(28,29)26-8-2-1-7-19(23,24)11-26/h3-6,9-10H,1-2,7-8,11H2,(H,25,27)
InChIKeyNZVGPUQRJJZDGG-UHFFFAOYSA-N
MW464.87 g/mol
LogP4.68
Rot. Bonds4

About N-(3-chloro-4-fluorophenyl)-3-(3,3-difluoroazepan-1-yl)sulfonyl-4-fluorobenzamide

N-(3-chloro-4-fluorophenyl)-3-(3,3-difluoroazepan-1-yl)sulfonyl-4-fluorobenzamide (PubChem CID 118230077) has the molecular formula C19H17ClF4N2O3S and a molecular weight of 464.87 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-3-(3,3-difluoroazepan-1-yl)sulfonyl-4-fluorobenzamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-3-(3,3-difluoroazepan-1-yl)sulfonyl-4-fluorobenzamide
PubChem CID118230077
Molecular FormulaC19H17ClF4N2O3S
Molecular Weight464.87 g/mol
Exact Mass464.06
IUPAC NameN-(3-chloro-4-fluorophenyl)-3-(3,3-difluoroazepan-1-yl)sulfonyl-4-fluorobenzamide
SMILESO=C(Nc1ccc(F)c(Cl)c1)c1ccc(F)c(S(=O)(=O)N2CCCCC(F)(F)C2)c1
InChIInChI=1S/C19H17ClF4N2O3S/c20-14-10-13(4-6-15(14)21)25-18(27)12-3-5-16(22)17(9-12)30(28,29)26-8-2-1-7-19(23,24)11-26/h3-6,9-10H,1-2,7-8,11H2,(H,25,27)
InChIKeyNZVGPUQRJJZDGG-UHFFFAOYSA-N
XLogP4.68
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.87
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-3-(3,3-difluoroazepan-1-yl)sulfonyl-4-fluorobenzamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-3-(3,3-difluoroazepan-1-yl)sulfonyl-4-fluorobenzamide (CID 118230077) is N-(3-chloro-4-fluorophenyl)-3-(3,3-difluoroazepan-1-yl)sulfonyl-4-fluorobenzamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-3-(3,3-difluoroazepan-1-yl)sulfonyl-4-fluorobenzamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-3-(3,3-difluoroazepan-1-yl)sulfonyl-4-fluorobenzamide is O=C(Nc1ccc(F)c(Cl)c1)c1ccc(F)c(S(=O)(=O)N2CCCCC(F)(F)C2)c1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-3-(3,3-difluoroazepan-1-yl)sulfonyl-4-fluorobenzamide?
The InChIKey is NZVGPUQRJJZDGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF4N2O3S/c20-14-10-13(4-6-15(14)21)25-18(27)12-3-5-16(22)17(9-12)30(28,29)26-8-2-1-7-19(23,24)11-26/h3-6,9-10H,1-2,7-8,11H2,(H,25,27).
What are the key properties of N-(3-chloro-4-fluorophenyl)-3-(3,3-difluoroazepan-1-yl)sulfonyl-4-fluorobenzamide?
N-(3-chloro-4-fluorophenyl)-3-(3,3-difluoroazepan-1-yl)sulfonyl-4-fluorobenzamide has a molecular weight of 464.87 g/mol, XLogP of 4.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-3-(3,3-difluoroazepan-1-yl)sulfonyl-4-fluorobenzamide is sourced from PubChem (CID 118230077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).