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

C18H17ClF2N2O5S — CID 118229963

IUPACN-(3-chloro-4-fluorophenyl)-4-fluoro-3-[[(6S)-6-hydroxy-1,4-oxazepan-4-yl]sulfonyl]benzamide
SMILESO=C(Nc1ccc(F)c(Cl)c1)c1ccc(F)c(S(=O)(=O)N2CCOC[C@@H](O)C2)c1
InChIInChI=1S/C18H17ClF2N2O5S/c19-14-8-12(2-4-15(14)20)22-18(25)11-1-3-16(21)17(7-11)29(26,27)23-5-6-28-10-13(24)9-23/h1-4,7-8,13,24H,5-6,9-10H2,(H,22,25)/t13-/m0/s1
InChIKeyCHNIIKPXQZWJGE-ZDUSSCGKSA-N
MW446.86 g/mol
LogP2.25
Rot. Bonds4

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

N-(3-chloro-4-fluorophenyl)-4-fluoro-3-[[(6S)-6-hydroxy-1,4-oxazepan-4-yl]sulfonyl]benzamide (PubChem CID 118229963) has the molecular formula C18H17ClF2N2O5S and a molecular weight of 446.86 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-4-fluoro-3-[[(6S)-6-hydroxy-1,4-oxazepan-4-yl]sulfonyl]benzamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-4-fluoro-3-[[(6S)-6-hydroxy-1,4-oxazepan-4-yl]sulfonyl]benzamide
PubChem CID118229963
Molecular FormulaC18H17ClF2N2O5S
Molecular Weight446.86 g/mol
Exact Mass446.05
IUPAC NameN-(3-chloro-4-fluorophenyl)-4-fluoro-3-[[(6S)-6-hydroxy-1,4-oxazepan-4-yl]sulfonyl]benzamide
SMILESO=C(Nc1ccc(F)c(Cl)c1)c1ccc(F)c(S(=O)(=O)N2CCOC[C@@H](O)C2)c1
InChIInChI=1S/C18H17ClF2N2O5S/c19-14-8-12(2-4-15(14)20)22-18(25)11-1-3-16(21)17(7-11)29(26,27)23-5-6-28-10-13(24)9-23/h1-4,7-8,13,24H,5-6,9-10H2,(H,22,25)/t13-/m0/s1
InChIKeyCHNIIKPXQZWJGE-ZDUSSCGKSA-N
XLogP2.25
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.86
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-4-fluoro-3-[[(6S)-6-hydroxy-1,4-oxazepan-4-yl]sulfonyl]benzamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-4-fluoro-3-[[(6S)-6-hydroxy-1,4-oxazepan-4-yl]sulfonyl]benzamide (CID 118229963) is N-(3-chloro-4-fluorophenyl)-4-fluoro-3-[[(6S)-6-hydroxy-1,4-oxazepan-4-yl]sulfonyl]benzamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-4-fluoro-3-[[(6S)-6-hydroxy-1,4-oxazepan-4-yl]sulfonyl]benzamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-4-fluoro-3-[[(6S)-6-hydroxy-1,4-oxazepan-4-yl]sulfonyl]benzamide is O=C(Nc1ccc(F)c(Cl)c1)c1ccc(F)c(S(=O)(=O)N2CCOC[C@@H](O)C2)c1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-4-fluoro-3-[[(6S)-6-hydroxy-1,4-oxazepan-4-yl]sulfonyl]benzamide?
The InChIKey is CHNIIKPXQZWJGE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H17ClF2N2O5S/c19-14-8-12(2-4-15(14)20)22-18(25)11-1-3-16(21)17(7-11)29(26,27)23-5-6-28-10-13(24)9-23/h1-4,7-8,13,24H,5-6,9-10H2,(H,22,25)/t13-/m0/s1.
What are the key properties of N-(3-chloro-4-fluorophenyl)-4-fluoro-3-[[(6S)-6-hydroxy-1,4-oxazepan-4-yl]sulfonyl]benzamide?
N-(3-chloro-4-fluorophenyl)-4-fluoro-3-[[(6S)-6-hydroxy-1,4-oxazepan-4-yl]sulfonyl]benzamide has a molecular weight of 446.86 g/mol, XLogP of 2.25, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-4-fluoro-3-[[(6S)-6-hydroxy-1,4-oxazepan-4-yl]sulfonyl]benzamide is sourced from PubChem (CID 118229963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).