N-[[7-(4-chloro-3-methylphenyl)-1,4-oxazepan-6-yl]methyl]methanesulfonamide;hydrochloride

C14H22Cl2N2O3S — CID 90120413

IUPACN-[[7-(4-chloro-3-methylphenyl)-1,4-oxazepan-6-yl]methyl]methanesulfonamide;hydrochloride
SMILESCc1cc(C2OCCNCC2CNS(C)(=O)=O)ccc1Cl.Cl
InChIInChI=1S/C14H21ClN2O3S.ClH/c1-10-7-11(3-4-13(10)15)14-12(8-16-5-6-20-14)9-17-21(2,18)19;/h3-4,7,12,14,16-17H,5-6,8-9H2,1-2H3;1H
InChIKeyYNOOCCVIDAIDHR-UHFFFAOYSA-N
MW369.31 g/mol
LogP1.90
Rot. Bonds4

About N-[[7-(4-chloro-3-methylphenyl)-1,4-oxazepan-6-yl]methyl]methanesulfonamide;hydrochloride

N-[[7-(4-chloro-3-methylphenyl)-1,4-oxazepan-6-yl]methyl]methanesulfonamide;hydrochloride (PubChem CID 90120413) has the molecular formula C14H22Cl2N2O3S and a molecular weight of 369.31 g/mol. Its IUPAC name is N-[[7-(4-chloro-3-methylphenyl)-1,4-oxazepan-6-yl]methyl]methanesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[[7-(4-chloro-3-methylphenyl)-1,4-oxazepan-6-yl]methyl]methanesulfonamide;hydrochloride
PubChem CID90120413
Molecular FormulaC14H22Cl2N2O3S
Molecular Weight369.31 g/mol
Exact Mass368.07
IUPAC NameN-[[7-(4-chloro-3-methylphenyl)-1,4-oxazepan-6-yl]methyl]methanesulfonamide;hydrochloride
SMILESCc1cc(C2OCCNCC2CNS(C)(=O)=O)ccc1Cl.Cl
InChIInChI=1S/C14H21ClN2O3S.ClH/c1-10-7-11(3-4-13(10)15)14-12(8-16-5-6-20-14)9-17-21(2,18)19;/h3-4,7,12,14,16-17H,5-6,8-9H2,1-2H3;1H
InChIKeyYNOOCCVIDAIDHR-UHFFFAOYSA-N
XLogP1.90
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.31
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[(6R)-7-(3-chloro-4-fluorophenyl)-1,4-oxazepan-6-yl]methyl]methanesulfonamide
CID 66975643
N-[[7-(4-chloro-3-methylphenyl)-1,4-oxazepan-6-yl]methyl]acetamide
CID 67114469
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]-1,1-difluoromethanesulfonamide
CID 66976020
5-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methylsulfamoyl]pyridine-2-carboxylic acid;hydrochloride
CID 66976257
N-[[(6S,7R)-7-(3-chloro-4-methylphenyl)-1,4-oxazepan-6-yl]methyl]acetamide
CID 122181879
5-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methylsulfamoyl]pyridine-2-carboxylic acid
CID 66975790
methyl N-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]carbamate
CID 67123358
1-[[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-3-ethylurea;hydrochloride
CID 66976464
N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-(methanesulfonamido)benzamide;hydrochloride
CID 66975314
N-[[(6R,7S)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-2-methylsulfanylacetamide;hydrochloride
CID 66975489
[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methanol;hydrochloride
CID 77244075

Frequently Asked Questions

What is the IUPAC name of N-[[7-(4-chloro-3-methylphenyl)-1,4-oxazepan-6-yl]methyl]methanesulfonamide;hydrochloride?
The IUPAC name of N-[[7-(4-chloro-3-methylphenyl)-1,4-oxazepan-6-yl]methyl]methanesulfonamide;hydrochloride (CID 90120413) is N-[[7-(4-chloro-3-methylphenyl)-1,4-oxazepan-6-yl]methyl]methanesulfonamide;hydrochloride.
What is the SMILES notation for N-[[7-(4-chloro-3-methylphenyl)-1,4-oxazepan-6-yl]methyl]methanesulfonamide;hydrochloride?
The canonical SMILES for N-[[7-(4-chloro-3-methylphenyl)-1,4-oxazepan-6-yl]methyl]methanesulfonamide;hydrochloride is Cc1cc(C2OCCNCC2CNS(C)(=O)=O)ccc1Cl.Cl.
What is the InChIKey of N-[[7-(4-chloro-3-methylphenyl)-1,4-oxazepan-6-yl]methyl]methanesulfonamide;hydrochloride?
The InChIKey is YNOOCCVIDAIDHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O3S.ClH/c1-10-7-11(3-4-13(10)15)14-12(8-16-5-6-20-14)9-17-21(2,18)19;/h3-4,7,12,14,16-17H,5-6,8-9H2,1-2H3;1H.
What are the key properties of N-[[7-(4-chloro-3-methylphenyl)-1,4-oxazepan-6-yl]methyl]methanesulfonamide;hydrochloride?
N-[[7-(4-chloro-3-methylphenyl)-1,4-oxazepan-6-yl]methyl]methanesulfonamide;hydrochloride has a molecular weight of 369.31 g/mol, XLogP of 1.90, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[7-(4-chloro-3-methylphenyl)-1,4-oxazepan-6-yl]methyl]methanesulfonamide;hydrochloride is sourced from PubChem (CID 90120413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).