(2R)-N-(4-chloro-3-methylsulfonylphenyl)-2-methyl-1,4-oxazepane-4-carboxamide

C14H19ClN2O4S — CID 124621858

IUPAC(2R)-N-(4-chloro-3-methylsulfonylphenyl)-2-methyl-1,4-oxazepane-4-carboxamide
SMILESC[C@@H]1CN(C(=O)Nc2ccc(Cl)c(S(C)(=O)=O)c2)CCCO1
InChIInChI=1S/C14H19ClN2O4S/c1-10-9-17(6-3-7-21-10)14(18)16-11-4-5-12(15)13(8-11)22(2,19)20/h4-5,8,10H,3,6-7,9H2,1-2H3,(H,16,18)/t10-/m1/s1
InChIKeyAOFWGQKTPKBRPU-SNVBAGLBSA-N
MW346.84 g/mol
LogP2.39
Rot. Bonds2

About (2R)-N-(4-chloro-3-methylsulfonylphenyl)-2-methyl-1,4-oxazepane-4-carboxamide

(2R)-N-(4-chloro-3-methylsulfonylphenyl)-2-methyl-1,4-oxazepane-4-carboxamide (PubChem CID 124621858) has the molecular formula C14H19ClN2O4S and a molecular weight of 346.84 g/mol. Its IUPAC name is (2R)-N-(4-chloro-3-methylsulfonylphenyl)-2-methyl-1,4-oxazepane-4-carboxamide.

Molecular Properties

Compound Name(2R)-N-(4-chloro-3-methylsulfonylphenyl)-2-methyl-1,4-oxazepane-4-carboxamide
PubChem CID124621858
Molecular FormulaC14H19ClN2O4S
Molecular Weight346.84 g/mol
Exact Mass346.08
IUPAC Name(2R)-N-(4-chloro-3-methylsulfonylphenyl)-2-methyl-1,4-oxazepane-4-carboxamide
SMILESC[C@@H]1CN(C(=O)Nc2ccc(Cl)c(S(C)(=O)=O)c2)CCCO1
InChIInChI=1S/C14H19ClN2O4S/c1-10-9-17(6-3-7-21-10)14(18)16-11-4-5-12(15)13(8-11)22(2,19)20/h4-5,8,10H,3,6-7,9H2,1-2H3,(H,16,18)/t10-/m1/s1
InChIKeyAOFWGQKTPKBRPU-SNVBAGLBSA-N
XLogP2.39
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.84
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R)-N-(4-chloro-3-methylsulfonylphenyl)-2-methyl-1,4-oxazepane-4-carboxamide with MolForge

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Related Compounds

(3R)-1-[(4-chloro-3-methylsulfonylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 129468802
(3S)-1-[(4-chloro-3-methylsulfonylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 129468803
2-methyl-N-(4-methylsulfonylphenyl)morpholine-4-carboxamide
CID 47198060
2-chloro-4-[(2-methylmorpholine-4-carbonyl)amino]benzoic acid
CID 61398640
4-chloro-3-(2-methylmorpholine-4-carbonyl)-N-(4-methylsulfonylphenyl)benzenesulfonamide
CID 24575619
methyl 3-chloro-2-fluoro-5-[[(2R)-2-methyl-1,4-oxazepane-4-carbonyl]amino]benzoate
CID 125138580
(2S,6S)-N-(3,4-dichlorophenyl)-2,6-dimethylmorpholine-4-carboxamide
CID 726111
5-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]pyridine-3-carboxylic acid
CID 63157861
(2S)-N-[3-cyano-4-(trifluoromethoxy)phenyl]-2-methyl-1,4-oxazepane-4-carboxamide
CID 124886800
(4-amino-2-chlorophenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone;hydrochloride
CID 119771955
(2R)-N-(3-acetamido-4-methylphenyl)-2-methylmorpholine-4-carboxamide
CID 94183755
(3-amino-5-methylsulfonylphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 62989138

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(4-chloro-3-methylsulfonylphenyl)-2-methyl-1,4-oxazepane-4-carboxamide?
The IUPAC name of (2R)-N-(4-chloro-3-methylsulfonylphenyl)-2-methyl-1,4-oxazepane-4-carboxamide (CID 124621858) is (2R)-N-(4-chloro-3-methylsulfonylphenyl)-2-methyl-1,4-oxazepane-4-carboxamide.
What is the SMILES notation for (2R)-N-(4-chloro-3-methylsulfonylphenyl)-2-methyl-1,4-oxazepane-4-carboxamide?
The canonical SMILES for (2R)-N-(4-chloro-3-methylsulfonylphenyl)-2-methyl-1,4-oxazepane-4-carboxamide is C[C@@H]1CN(C(=O)Nc2ccc(Cl)c(S(C)(=O)=O)c2)CCCO1.
What is the InChIKey of (2R)-N-(4-chloro-3-methylsulfonylphenyl)-2-methyl-1,4-oxazepane-4-carboxamide?
The InChIKey is AOFWGQKTPKBRPU-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H19ClN2O4S/c1-10-9-17(6-3-7-21-10)14(18)16-11-4-5-12(15)13(8-11)22(2,19)20/h4-5,8,10H,3,6-7,9H2,1-2H3,(H,16,18)/t10-/m1/s1.
What are the key properties of (2R)-N-(4-chloro-3-methylsulfonylphenyl)-2-methyl-1,4-oxazepane-4-carboxamide?
(2R)-N-(4-chloro-3-methylsulfonylphenyl)-2-methyl-1,4-oxazepane-4-carboxamide has a molecular weight of 346.84 g/mol, XLogP of 2.39, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(4-chloro-3-methylsulfonylphenyl)-2-methyl-1,4-oxazepane-4-carboxamide is sourced from PubChem (CID 124621858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).