N-(3-chloro-4-fluorophenyl)-4-fluoro-3-[(6-fluoro-1,4-oxazepan-4-yl)sulfonyl]benzamide

C18H16ClF3N2O4S — CID 118230086

IUPACN-(3-chloro-4-fluorophenyl)-4-fluoro-3-[(6-fluoro-1,4-oxazepan-4-yl)sulfonyl]benzamide
SMILESO=C(Nc1ccc(F)c(Cl)c1)c1ccc(F)c(S(=O)(=O)N2CCOCC(F)C2)c1
InChIInChI=1S/C18H16ClF3N2O4S/c19-14-8-13(2-4-15(14)21)23-18(25)11-1-3-16(22)17(7-11)29(26,27)24-5-6-28-10-12(20)9-24/h1-4,7-8,12H,5-6,9-10H2,(H,23,25)
InChIKeyNGONQSFOYHIIDY-UHFFFAOYSA-N
MW448.85 g/mol
LogP3.23
Rot. Bonds4

About N-(3-chloro-4-fluorophenyl)-4-fluoro-3-[(6-fluoro-1,4-oxazepan-4-yl)sulfonyl]benzamide

N-(3-chloro-4-fluorophenyl)-4-fluoro-3-[(6-fluoro-1,4-oxazepan-4-yl)sulfonyl]benzamide (PubChem CID 118230086) has the molecular formula C18H16ClF3N2O4S and a molecular weight of 448.85 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-4-fluoro-3-[(6-fluoro-1,4-oxazepan-4-yl)sulfonyl]benzamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-4-fluoro-3-[(6-fluoro-1,4-oxazepan-4-yl)sulfonyl]benzamide
PubChem CID118230086
Molecular FormulaC18H16ClF3N2O4S
Molecular Weight448.85 g/mol
Exact Mass448.05
IUPAC NameN-(3-chloro-4-fluorophenyl)-4-fluoro-3-[(6-fluoro-1,4-oxazepan-4-yl)sulfonyl]benzamide
SMILESO=C(Nc1ccc(F)c(Cl)c1)c1ccc(F)c(S(=O)(=O)N2CCOCC(F)C2)c1
InChIInChI=1S/C18H16ClF3N2O4S/c19-14-8-13(2-4-15(14)21)23-18(25)11-1-3-16(22)17(7-11)29(26,27)24-5-6-28-10-12(20)9-24/h1-4,7-8,12H,5-6,9-10H2,(H,23,25)
InChIKeyNGONQSFOYHIIDY-UHFFFAOYSA-N
XLogP3.23
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.85
LogP ≤ 53.23
H-Bond Donors ≤ 51
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-[(6-fluoro-1,4-oxazepan-4-yl)sulfonyl]benzamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-4-fluoro-3-[(6-fluoro-1,4-oxazepan-4-yl)sulfonyl]benzamide (CID 118230086) is N-(3-chloro-4-fluorophenyl)-4-fluoro-3-[(6-fluoro-1,4-oxazepan-4-yl)sulfonyl]benzamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-4-fluoro-3-[(6-fluoro-1,4-oxazepan-4-yl)sulfonyl]benzamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-4-fluoro-3-[(6-fluoro-1,4-oxazepan-4-yl)sulfonyl]benzamide is O=C(Nc1ccc(F)c(Cl)c1)c1ccc(F)c(S(=O)(=O)N2CCOCC(F)C2)c1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-4-fluoro-3-[(6-fluoro-1,4-oxazepan-4-yl)sulfonyl]benzamide?
The InChIKey is NGONQSFOYHIIDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF3N2O4S/c19-14-8-13(2-4-15(14)21)23-18(25)11-1-3-16(22)17(7-11)29(26,27)24-5-6-28-10-12(20)9-24/h1-4,7-8,12H,5-6,9-10H2,(H,23,25).
What are the key properties of N-(3-chloro-4-fluorophenyl)-4-fluoro-3-[(6-fluoro-1,4-oxazepan-4-yl)sulfonyl]benzamide?
N-(3-chloro-4-fluorophenyl)-4-fluoro-3-[(6-fluoro-1,4-oxazepan-4-yl)sulfonyl]benzamide has a molecular weight of 448.85 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 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-[(6-fluoro-1,4-oxazepan-4-yl)sulfonyl]benzamide is sourced from PubChem (CID 118230086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).