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

C20H21ClF2N2O4S — CID 118229965

IUPACN-(3-chloro-4-fluorophenyl)-4-fluoro-3-(3-hydroxy-3-methylazepan-1-yl)sulfonylbenzamide
SMILESCC1(O)CCCCN(S(=O)(=O)c2cc(C(=O)Nc3ccc(F)c(Cl)c3)ccc2F)C1
InChIInChI=1S/C20H21ClF2N2O4S/c1-20(27)8-2-3-9-25(12-20)30(28,29)18-10-13(4-6-17(18)23)19(26)24-14-5-7-16(22)15(21)11-14/h4-7,10-11,27H,2-3,8-9,12H2,1H3,(H,24,26)
InChIKeyVHHZKICUFYGJRH-UHFFFAOYSA-N
MW458.91 g/mol
LogP3.80
Rot. Bonds4

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

N-(3-chloro-4-fluorophenyl)-4-fluoro-3-(3-hydroxy-3-methylazepan-1-yl)sulfonylbenzamide (PubChem CID 118229965) has the molecular formula C20H21ClF2N2O4S and a molecular weight of 458.91 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-4-fluoro-3-(3-hydroxy-3-methylazepan-1-yl)sulfonylbenzamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-4-fluoro-3-(3-hydroxy-3-methylazepan-1-yl)sulfonylbenzamide
PubChem CID118229965
Molecular FormulaC20H21ClF2N2O4S
Molecular Weight458.91 g/mol
Exact Mass458.09
IUPAC NameN-(3-chloro-4-fluorophenyl)-4-fluoro-3-(3-hydroxy-3-methylazepan-1-yl)sulfonylbenzamide
SMILESCC1(O)CCCCN(S(=O)(=O)c2cc(C(=O)Nc3ccc(F)c(Cl)c3)ccc2F)C1
InChIInChI=1S/C20H21ClF2N2O4S/c1-20(27)8-2-3-9-25(12-20)30(28,29)18-10-13(4-6-17(18)23)19(26)24-14-5-7-16(22)15(21)11-14/h4-7,10-11,27H,2-3,8-9,12H2,1H3,(H,24,26)
InChIKeyVHHZKICUFYGJRH-UHFFFAOYSA-N
XLogP3.80
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.91
LogP ≤ 53.80
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-hydroxy-3-methylazepan-1-yl)sulfonylbenzamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-4-fluoro-3-(3-hydroxy-3-methylazepan-1-yl)sulfonylbenzamide (CID 118229965) is N-(3-chloro-4-fluorophenyl)-4-fluoro-3-(3-hydroxy-3-methylazepan-1-yl)sulfonylbenzamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-4-fluoro-3-(3-hydroxy-3-methylazepan-1-yl)sulfonylbenzamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-4-fluoro-3-(3-hydroxy-3-methylazepan-1-yl)sulfonylbenzamide is CC1(O)CCCCN(S(=O)(=O)c2cc(C(=O)Nc3ccc(F)c(Cl)c3)ccc2F)C1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-4-fluoro-3-(3-hydroxy-3-methylazepan-1-yl)sulfonylbenzamide?
The InChIKey is VHHZKICUFYGJRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClF2N2O4S/c1-20(27)8-2-3-9-25(12-20)30(28,29)18-10-13(4-6-17(18)23)19(26)24-14-5-7-16(22)15(21)11-14/h4-7,10-11,27H,2-3,8-9,12H2,1H3,(H,24,26).
What are the key properties of N-(3-chloro-4-fluorophenyl)-4-fluoro-3-(3-hydroxy-3-methylazepan-1-yl)sulfonylbenzamide?
N-(3-chloro-4-fluorophenyl)-4-fluoro-3-(3-hydroxy-3-methylazepan-1-yl)sulfonylbenzamide has a molecular weight of 458.91 g/mol, XLogP of 3.80, 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-hydroxy-3-methylazepan-1-yl)sulfonylbenzamide is sourced from PubChem (CID 118229965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).