N-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-2-methylsulfonylacetamide;hydrochloride

C15H21Cl3N2O4S — CID 66975581

IUPACN-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-2-methylsulfonylacetamide;hydrochloride
SMILESCS(=O)(=O)CC(=O)NC[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(Cl)c1.Cl
InChIInChI=1S/C15H20Cl2N2O4S.ClH/c1-24(21,22)9-14(20)19-8-11-7-18-4-5-23-15(11)10-2-3-12(16)13(17)6-10;/h2-3,6,11,15,18H,4-5,7-9H2,1H3,(H,19,20);1H/t11-,15-;/m0./s1
InChIKeyLBKGTHYHTZTPAL-JDOFTSHGSA-N
MW431.77 g/mol
LogP1.85
Rot. Bonds5

About N-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-2-methylsulfonylacetamide;hydrochloride

N-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-2-methylsulfonylacetamide;hydrochloride (PubChem CID 66975581) has the molecular formula C15H21Cl3N2O4S and a molecular weight of 431.77 g/mol. Its IUPAC name is N-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-2-methylsulfonylacetamide;hydrochloride.

Molecular Properties

Compound NameN-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-2-methylsulfonylacetamide;hydrochloride
PubChem CID66975581
Molecular FormulaC15H21Cl3N2O4S
Molecular Weight431.77 g/mol
Exact Mass430.03
IUPAC NameN-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-2-methylsulfonylacetamide;hydrochloride
SMILESCS(=O)(=O)CC(=O)NC[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(Cl)c1.Cl
InChIInChI=1S/C15H20Cl2N2O4S.ClH/c1-24(21,22)9-14(20)19-8-11-7-18-4-5-23-15(11)10-2-3-12(16)13(17)6-10;/h2-3,6,11,15,18H,4-5,7-9H2,1H3,(H,19,20);1H/t11-,15-;/m0./s1
InChIKeyLBKGTHYHTZTPAL-JDOFTSHGSA-N
XLogP1.85
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.77
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-2-methylsulfonylacetamide;hydrochloride with MolForge

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Related Compounds

N-[[(6R,7S)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-2-methylsulfanylacetamide;hydrochloride
CID 66975489
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
[2-[[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methylamino]-2-oxoethyl] acetate
CID 77244146
(6R,7R)-7-(3,4-dichlorophenyl)-N-(2-methylsulfonylethyl)-1,4-oxazepane-6-carboxamide;hydrochloride
CID 66975087
N-[[(6R,7S)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-4,7-dioxo-1,3-dioxepine-2-carboxamide
CID 141397371
N-[[(6S,7R)-7-(3-chloro-4-methylphenyl)-1,4-oxazepan-6-yl]methyl]acetamide
CID 122181879
N-[[7-(4-chloro-3-methylphenyl)-1,4-oxazepan-6-yl]methyl]acetamide
CID 67114469
N-[[7-(4-chloro-3-methylphenyl)-1,4-oxazepan-6-yl]methyl]methanesulfonamide;hydrochloride
CID 90120413
[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methanol;hydrochloride
CID 77244075
N-[[(6R)-7-(3-chloro-4-fluorophenyl)-1,4-oxazepan-6-yl]methyl]methanesulfonamide
CID 66975643
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-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-2-methylsulfonylacetamide;hydrochloride?
The IUPAC name of N-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-2-methylsulfonylacetamide;hydrochloride (CID 66975581) is N-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-2-methylsulfonylacetamide;hydrochloride.
What is the SMILES notation for N-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-2-methylsulfonylacetamide;hydrochloride?
The canonical SMILES for N-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-2-methylsulfonylacetamide;hydrochloride is CS(=O)(=O)CC(=O)NC[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(Cl)c1.Cl.
What is the InChIKey of N-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-2-methylsulfonylacetamide;hydrochloride?
The InChIKey is LBKGTHYHTZTPAL-JDOFTSHGSA-N. The full InChI is InChI=1S/C15H20Cl2N2O4S.ClH/c1-24(21,22)9-14(20)19-8-11-7-18-4-5-23-15(11)10-2-3-12(16)13(17)6-10;/h2-3,6,11,15,18H,4-5,7-9H2,1H3,(H,19,20);1H/t11-,15-;/m0./s1.
What are the key properties of N-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-2-methylsulfonylacetamide;hydrochloride?
N-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-2-methylsulfonylacetamide;hydrochloride has a molecular weight of 431.77 g/mol, XLogP of 1.85, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-2-methylsulfonylacetamide;hydrochloride is sourced from PubChem (CID 66975581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).