(2R)-N-(3-chloro-2-methylphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide

C18H19ClN2O4S — CID 93491515

IUPAC(2R)-N-(3-chloro-2-methylphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
SMILESCc1c(Cl)cccc1NC(=O)[C@H]1CCN(S(C)(=O)=O)c2ccccc2O1
InChIInChI=1S/C18H19ClN2O4S/c1-12-13(19)6-5-7-14(12)20-18(22)17-10-11-21(26(2,23)24)15-8-3-4-9-16(15)25-17/h3-9,17H,10-11H2,1-2H3,(H,20,22)/t17-/m1/s1
InChIKeyRRKLUFRHABIFLP-QGZVFWFLSA-N
MW394.88 g/mol
LogP3.20
Rot. Bonds3

About (2R)-N-(3-chloro-2-methylphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide

(2R)-N-(3-chloro-2-methylphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide (PubChem CID 93491515) has the molecular formula C18H19ClN2O4S and a molecular weight of 394.88 g/mol. Its IUPAC name is (2R)-N-(3-chloro-2-methylphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-(3-chloro-2-methylphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
PubChem CID93491515
Molecular FormulaC18H19ClN2O4S
Molecular Weight394.88 g/mol
Exact Mass394.08
IUPAC Name(2R)-N-(3-chloro-2-methylphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
SMILESCc1c(Cl)cccc1NC(=O)[C@H]1CCN(S(C)(=O)=O)c2ccccc2O1
InChIInChI=1S/C18H19ClN2O4S/c1-12-13(19)6-5-7-14(12)20-18(22)17-10-11-21(26(2,23)24)15-8-3-4-9-16(15)25-17/h3-9,17H,10-11H2,1-2H3,(H,20,22)/t17-/m1/s1
InChIKeyRRKLUFRHABIFLP-QGZVFWFLSA-N
XLogP3.20
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.88
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-(3-chloro-2-methylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 28576822
N-(2,4-dichlorophenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 43926091
ethyl 2-methyl-3-[(5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carbonyl)amino]benzoate
CID 46774495
(2S)-5-methylsulfonyl-N-(2-phenylphenyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 94022688
(2R)-7-chloro-N-(2,3-dimethylphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93490966
N-(3-chloro-4-methylphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 43921705
(2S)-5-methylsulfonyl-N-(2-propan-2-ylphenyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93492057
(2S)-5-methylsulfonyl-N-phenyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93490298
(2R)-N-(4-methylphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93490342
(2S)-N-[(2-chlorophenyl)methyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93492117
(2R)-N-(2-chloro-5-nitrophenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 38105006
(2S)-N-(3,5-dimethylphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93490437

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(3-chloro-2-methylphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide?
The IUPAC name of (2R)-N-(3-chloro-2-methylphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide (CID 93491515) is (2R)-N-(3-chloro-2-methylphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide.
What is the SMILES notation for (2R)-N-(3-chloro-2-methylphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide?
The canonical SMILES for (2R)-N-(3-chloro-2-methylphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide is Cc1c(Cl)cccc1NC(=O)[C@H]1CCN(S(C)(=O)=O)c2ccccc2O1.
What is the InChIKey of (2R)-N-(3-chloro-2-methylphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide?
The InChIKey is RRKLUFRHABIFLP-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H19ClN2O4S/c1-12-13(19)6-5-7-14(12)20-18(22)17-10-11-21(26(2,23)24)15-8-3-4-9-16(15)25-17/h3-9,17H,10-11H2,1-2H3,(H,20,22)/t17-/m1/s1.
What are the key properties of (2R)-N-(3-chloro-2-methylphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide?
(2R)-N-(3-chloro-2-methylphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide has a molecular weight of 394.88 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(3-chloro-2-methylphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide is sourced from PubChem (CID 93491515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).