N-[[(6R)-7-(3-chloro-4-fluorophenyl)-1,4-oxazepan-6-yl]methyl]methanesulfonamide

C13H18ClFN2O3S — CID 66975643

IUPACN-[[(6R)-7-(3-chloro-4-fluorophenyl)-1,4-oxazepan-6-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NC[C@H]1CNCCOC1c1ccc(F)c(Cl)c1
InChIInChI=1S/C13H18ClFN2O3S/c1-21(18,19)17-8-10-7-16-4-5-20-13(10)9-2-3-12(15)11(14)6-9/h2-3,6,10,13,16-17H,4-5,7-8H2,1H3/t10-,13?/m1/s1
InChIKeyPNNWQCSZMBNQCM-VUUHIHSGSA-N
MW336.82 g/mol
LogP1.31
Rot. Bonds4

About N-[[(6R)-7-(3-chloro-4-fluorophenyl)-1,4-oxazepan-6-yl]methyl]methanesulfonamide

N-[[(6R)-7-(3-chloro-4-fluorophenyl)-1,4-oxazepan-6-yl]methyl]methanesulfonamide (PubChem CID 66975643) has the molecular formula C13H18ClFN2O3S and a molecular weight of 336.82 g/mol. Its IUPAC name is N-[[(6R)-7-(3-chloro-4-fluorophenyl)-1,4-oxazepan-6-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[(6R)-7-(3-chloro-4-fluorophenyl)-1,4-oxazepan-6-yl]methyl]methanesulfonamide
PubChem CID66975643
Molecular FormulaC13H18ClFN2O3S
Molecular Weight336.82 g/mol
Exact Mass336.07
IUPAC NameN-[[(6R)-7-(3-chloro-4-fluorophenyl)-1,4-oxazepan-6-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NC[C@H]1CNCCOC1c1ccc(F)c(Cl)c1
InChIInChI=1S/C13H18ClFN2O3S/c1-21(18,19)17-8-10-7-16-4-5-20-13(10)9-2-3-12(15)11(14)6-9/h2-3,6,10,13,16-17H,4-5,7-8H2,1H3/t10-,13?/m1/s1
InChIKeyPNNWQCSZMBNQCM-VUUHIHSGSA-N
XLogP1.31
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.82
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[7-(4-chloro-3-methylphenyl)-1,4-oxazepan-6-yl]methyl]methanesulfonamide;hydrochloride
CID 90120413
7-(3-chloro-4-fluorophenyl)-6-[(sulfinatoamino)methyl]-1,4-oxazepane
CID 66975284
N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-1,1-difluoromethanesulfonamide
CID 66976020
[7-(3-chloro-4-fluorophenyl)-1,4-oxazepan-6-yl]methanol;hydrochloride
CID 66976642
(E)-but-2-enedioic acid;[(6S,7R)-7-(3-chloro-4-fluorophenyl)-1,4-oxazepan-6-yl]methylurea
CID 158993144
N-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-2-methylsulfonylacetamide;hydrochloride
CID 66975581
N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-(methanesulfonamido)benzamide;hydrochloride
CID 66975314
methyl N-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]carbamate
CID 67123358
N-[[(6S,7R)-7-(3-chloro-4-methylphenyl)-1,4-oxazepan-6-yl]methyl]acetamide
CID 122181879
N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]pyrimidin-2-amine;hydrochloride
CID 66976897
5-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methylsulfamoyl]pyridine-2-carboxylic acid
CID 66975790
5-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methylsulfamoyl]pyridine-2-carboxylic acid;hydrochloride
CID 66976257

Frequently Asked Questions

What is the IUPAC name of N-[[(6R)-7-(3-chloro-4-fluorophenyl)-1,4-oxazepan-6-yl]methyl]methanesulfonamide?
The IUPAC name of N-[[(6R)-7-(3-chloro-4-fluorophenyl)-1,4-oxazepan-6-yl]methyl]methanesulfonamide (CID 66975643) is N-[[(6R)-7-(3-chloro-4-fluorophenyl)-1,4-oxazepan-6-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[(6R)-7-(3-chloro-4-fluorophenyl)-1,4-oxazepan-6-yl]methyl]methanesulfonamide?
The canonical SMILES for N-[[(6R)-7-(3-chloro-4-fluorophenyl)-1,4-oxazepan-6-yl]methyl]methanesulfonamide is CS(=O)(=O)NC[C@H]1CNCCOC1c1ccc(F)c(Cl)c1.
What is the InChIKey of N-[[(6R)-7-(3-chloro-4-fluorophenyl)-1,4-oxazepan-6-yl]methyl]methanesulfonamide?
The InChIKey is PNNWQCSZMBNQCM-VUUHIHSGSA-N. The full InChI is InChI=1S/C13H18ClFN2O3S/c1-21(18,19)17-8-10-7-16-4-5-20-13(10)9-2-3-12(15)11(14)6-9/h2-3,6,10,13,16-17H,4-5,7-8H2,1H3/t10-,13?/m1/s1.
What are the key properties of N-[[(6R)-7-(3-chloro-4-fluorophenyl)-1,4-oxazepan-6-yl]methyl]methanesulfonamide?
N-[[(6R)-7-(3-chloro-4-fluorophenyl)-1,4-oxazepan-6-yl]methyl]methanesulfonamide has a molecular weight of 336.82 g/mol, XLogP of 1.31, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(6R)-7-(3-chloro-4-fluorophenyl)-1,4-oxazepan-6-yl]methyl]methanesulfonamide is sourced from PubChem (CID 66975643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).