(2R)-7-chloro-N-(2-methoxyphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide

C18H19ClN2O5S — CID 93490932

IUPAC(2R)-7-chloro-N-(2-methoxyphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
SMILESCOc1ccccc1NC(=O)[C@H]1CCN(S(C)(=O)=O)c2cc(Cl)ccc2O1
InChIInChI=1S/C18H19ClN2O5S/c1-25-15-6-4-3-5-13(15)20-18(22)17-9-10-21(27(2,23)24)14-11-12(19)7-8-16(14)26-17/h3-8,11,17H,9-10H2,1-2H3,(H,20,22)/t17-/m1/s1
InChIKeyLTTJFGDAIZDZGF-QGZVFWFLSA-N
MW410.88 g/mol
LogP2.90
Rot. Bonds4

About (2R)-7-chloro-N-(2-methoxyphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide

(2R)-7-chloro-N-(2-methoxyphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide (PubChem CID 93490932) has the molecular formula C18H19ClN2O5S and a molecular weight of 410.88 g/mol. Its IUPAC name is (2R)-7-chloro-N-(2-methoxyphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide.

Molecular Properties

Compound Name(2R)-7-chloro-N-(2-methoxyphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
PubChem CID93490932
Molecular FormulaC18H19ClN2O5S
Molecular Weight410.88 g/mol
Exact Mass410.07
IUPAC Name(2R)-7-chloro-N-(2-methoxyphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
SMILESCOc1ccccc1NC(=O)[C@H]1CCN(S(C)(=O)=O)c2cc(Cl)ccc2O1
InChIInChI=1S/C18H19ClN2O5S/c1-25-15-6-4-3-5-13(15)20-18(22)17-9-10-21(27(2,23)24)14-11-12(19)7-8-16(14)26-17/h3-8,11,17H,9-10H2,1-2H3,(H,20,22)/t17-/m1/s1
InChIKeyLTTJFGDAIZDZGF-QGZVFWFLSA-N
XLogP2.90
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.88
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

7-chloro-N-(2-ethylphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 43919331
(2R)-7-chloro-N-[(2-methoxyphenyl)methyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93491288
(2R)-7-chloro-N-(4-methoxyphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93490667
(2R)-7-chloro-N-(2,3-dimethylphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93490966
(2S)-7-chloro-N-(2-ethylsulfanylphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 94025608
methyl 7-chloro-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxylate
CID 91671578
7-chloro-5-methylsulfonyl-N-[2-(morpholine-4-carbonyl)phenyl]-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 43925266
N-(2,4-dichlorophenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 43926091
(2R)-N-(2,5-dimethoxyphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93490845
7-chloro-N-cyclopentyl-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 43918582
(2S)-N-(2,4-dimethoxyphenyl)-7-methyl-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 95081333
(2R)-7-chloro-N-[2-(2-methylpropylcarbamoyl)phenyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93491947

Frequently Asked Questions

What is the IUPAC name of (2R)-7-chloro-N-(2-methoxyphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide?
The IUPAC name of (2R)-7-chloro-N-(2-methoxyphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide (CID 93490932) is (2R)-7-chloro-N-(2-methoxyphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide.
What is the SMILES notation for (2R)-7-chloro-N-(2-methoxyphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide?
The canonical SMILES for (2R)-7-chloro-N-(2-methoxyphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide is COc1ccccc1NC(=O)[C@H]1CCN(S(C)(=O)=O)c2cc(Cl)ccc2O1.
What is the InChIKey of (2R)-7-chloro-N-(2-methoxyphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide?
The InChIKey is LTTJFGDAIZDZGF-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H19ClN2O5S/c1-25-15-6-4-3-5-13(15)20-18(22)17-9-10-21(27(2,23)24)14-11-12(19)7-8-16(14)26-17/h3-8,11,17H,9-10H2,1-2H3,(H,20,22)/t17-/m1/s1.
What are the key properties of (2R)-7-chloro-N-(2-methoxyphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide?
(2R)-7-chloro-N-(2-methoxyphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide has a molecular weight of 410.88 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-7-chloro-N-(2-methoxyphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide is sourced from PubChem (CID 93490932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).