N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-(methanesulfonamido)benzamide;hydrochloride

C20H24Cl2FN3O4S — CID 66975314

IUPACN-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-(methanesulfonamido)benzamide;hydrochloride
SMILESCS(=O)(=O)Nc1ccccc1C(=O)NC[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(F)c1.Cl
InChIInChI=1S/C20H23ClFN3O4S.ClH/c1-30(27,28)25-18-5-3-2-4-15(18)20(26)24-12-14-11-23-8-9-29-19(14)13-6-7-16(21)17(22)10-13;/h2-7,10,14,19,23,25H,8-9,11-12H2,1H3,(H,24,26);1H/t14-,19-;/m0./s1
InChIKeyYFAUZEZAUHUICF-JPJJPTBZSA-N
MW492.40 g/mol
LogP2.98
Rot. Bonds6

About N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-(methanesulfonamido)benzamide;hydrochloride

N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-(methanesulfonamido)benzamide;hydrochloride (PubChem CID 66975314) has the molecular formula C20H24Cl2FN3O4S and a molecular weight of 492.40 g/mol. Its IUPAC name is N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-(methanesulfonamido)benzamide;hydrochloride.

Molecular Properties

Compound NameN-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-(methanesulfonamido)benzamide;hydrochloride
PubChem CID66975314
Molecular FormulaC20H24Cl2FN3O4S
Molecular Weight492.40 g/mol
Exact Mass491.08
IUPAC NameN-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-(methanesulfonamido)benzamide;hydrochloride
SMILESCS(=O)(=O)Nc1ccccc1C(=O)NC[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(F)c1.Cl
InChIInChI=1S/C20H23ClFN3O4S.ClH/c1-30(27,28)25-18-5-3-2-4-15(18)20(26)24-12-14-11-23-8-9-29-19(14)13-6-7-16(21)17(22)10-13;/h2-7,10,14,19,23,25H,8-9,11-12H2,1H3,(H,24,26);1H/t14-,19-;/m0./s1
InChIKeyYFAUZEZAUHUICF-JPJJPTBZSA-N
XLogP2.98
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.40
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-(methanesulfonamido)benzamide;hydrochloride?
The IUPAC name of N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-(methanesulfonamido)benzamide;hydrochloride (CID 66975314) is N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-(methanesulfonamido)benzamide;hydrochloride.
What is the SMILES notation for N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-(methanesulfonamido)benzamide;hydrochloride?
The canonical SMILES for N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-(methanesulfonamido)benzamide;hydrochloride is CS(=O)(=O)Nc1ccccc1C(=O)NC[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(F)c1.Cl.
What is the InChIKey of N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-(methanesulfonamido)benzamide;hydrochloride?
The InChIKey is YFAUZEZAUHUICF-JPJJPTBZSA-N. The full InChI is InChI=1S/C20H23ClFN3O4S.ClH/c1-30(27,28)25-18-5-3-2-4-15(18)20(26)24-12-14-11-23-8-9-29-19(14)13-6-7-16(21)17(22)10-13;/h2-7,10,14,19,23,25H,8-9,11-12H2,1H3,(H,24,26);1H/t14-,19-;/m0./s1.
What are the key properties of N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-(methanesulfonamido)benzamide;hydrochloride?
N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-(methanesulfonamido)benzamide;hydrochloride has a molecular weight of 492.40 g/mol, XLogP of 2.98, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-(methanesulfonamido)benzamide;hydrochloride is sourced from PubChem (CID 66975314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).