N-(3-chloro-4-fluorophenyl)-4-fluoro-3-(3-hydroxyazepan-1-yl)sulfonylbenzamide

C19H19ClF2N2O4S — CID 118229937

IUPACN-(3-chloro-4-fluorophenyl)-4-fluoro-3-(3-hydroxyazepan-1-yl)sulfonylbenzamide
SMILESO=C(Nc1ccc(F)c(Cl)c1)c1ccc(F)c(S(=O)(=O)N2CCCCC(O)C2)c1
InChIInChI=1S/C19H19ClF2N2O4S/c20-15-10-13(5-7-16(15)21)23-19(26)12-4-6-17(22)18(9-12)29(27,28)24-8-2-1-3-14(25)11-24/h4-7,9-10,14,25H,1-3,8,11H2,(H,23,26)
InChIKeyXXDBIOWXTNQKDJ-UHFFFAOYSA-N
MW444.89 g/mol
LogP3.41
Rot. Bonds4

About N-(3-chloro-4-fluorophenyl)-4-fluoro-3-(3-hydroxyazepan-1-yl)sulfonylbenzamide

N-(3-chloro-4-fluorophenyl)-4-fluoro-3-(3-hydroxyazepan-1-yl)sulfonylbenzamide (PubChem CID 118229937) has the molecular formula C19H19ClF2N2O4S and a molecular weight of 444.89 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-4-fluoro-3-(3-hydroxyazepan-1-yl)sulfonylbenzamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-4-fluoro-3-(3-hydroxyazepan-1-yl)sulfonylbenzamide
PubChem CID118229937
Molecular FormulaC19H19ClF2N2O4S
Molecular Weight444.89 g/mol
Exact Mass444.07
IUPAC NameN-(3-chloro-4-fluorophenyl)-4-fluoro-3-(3-hydroxyazepan-1-yl)sulfonylbenzamide
SMILESO=C(Nc1ccc(F)c(Cl)c1)c1ccc(F)c(S(=O)(=O)N2CCCCC(O)C2)c1
InChIInChI=1S/C19H19ClF2N2O4S/c20-15-10-13(5-7-16(15)21)23-19(26)12-4-6-17(22)18(9-12)29(27,28)24-8-2-1-3-14(25)11-24/h4-7,9-10,14,25H,1-3,8,11H2,(H,23,26)
InChIKeyXXDBIOWXTNQKDJ-UHFFFAOYSA-N
XLogP3.41
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.89
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-4-fluoro-3-(3-hydroxyazepan-1-yl)sulfonylbenzamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-4-fluoro-3-(3-hydroxyazepan-1-yl)sulfonylbenzamide (CID 118229937) is N-(3-chloro-4-fluorophenyl)-4-fluoro-3-(3-hydroxyazepan-1-yl)sulfonylbenzamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-4-fluoro-3-(3-hydroxyazepan-1-yl)sulfonylbenzamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-4-fluoro-3-(3-hydroxyazepan-1-yl)sulfonylbenzamide is O=C(Nc1ccc(F)c(Cl)c1)c1ccc(F)c(S(=O)(=O)N2CCCCC(O)C2)c1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-4-fluoro-3-(3-hydroxyazepan-1-yl)sulfonylbenzamide?
The InChIKey is XXDBIOWXTNQKDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClF2N2O4S/c20-15-10-13(5-7-16(15)21)23-19(26)12-4-6-17(22)18(9-12)29(27,28)24-8-2-1-3-14(25)11-24/h4-7,9-10,14,25H,1-3,8,11H2,(H,23,26).
What are the key properties of N-(3-chloro-4-fluorophenyl)-4-fluoro-3-(3-hydroxyazepan-1-yl)sulfonylbenzamide?
N-(3-chloro-4-fluorophenyl)-4-fluoro-3-(3-hydroxyazepan-1-yl)sulfonylbenzamide has a molecular weight of 444.89 g/mol, XLogP of 3.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-4-fluoro-3-(3-hydroxyazepan-1-yl)sulfonylbenzamide is sourced from PubChem (CID 118229937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).