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

C18H20N2O4S — CID 93490342

IUPAC(2R)-N-(4-methylphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
SMILESCc1ccc(NC(=O)[C@H]2CCN(S(C)(=O)=O)c3ccccc3O2)cc1
InChIInChI=1S/C18H20N2O4S/c1-13-7-9-14(10-8-13)19-18(21)17-11-12-20(25(2,22)23)15-5-3-4-6-16(15)24-17/h3-10,17H,11-12H2,1-2H3,(H,19,21)/t17-/m1/s1
InChIKeyUMCZWPPLOAUQLR-QGZVFWFLSA-N
MW360.44 g/mol
LogP2.55
Rot. Bonds3

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

(2R)-N-(4-methylphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide (PubChem CID 93490342) has the molecular formula C18H20N2O4S and a molecular weight of 360.44 g/mol. Its IUPAC name is (2R)-N-(4-methylphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-(4-methylphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
PubChem CID93490342
Molecular FormulaC18H20N2O4S
Molecular Weight360.44 g/mol
Exact Mass360.11
IUPAC Name(2R)-N-(4-methylphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
SMILESCc1ccc(NC(=O)[C@H]2CCN(S(C)(=O)=O)c3ccccc3O2)cc1
InChIInChI=1S/C18H20N2O4S/c1-13-7-9-14(10-8-13)19-18(21)17-11-12-20(25(2,22)23)15-5-3-4-6-16(15)24-17/h3-10,17H,11-12H2,1-2H3,(H,19,21)/t17-/m1/s1
InChIKeyUMCZWPPLOAUQLR-QGZVFWFLSA-N
XLogP2.55
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-5-methylsulfonyl-N-phenyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93490298
7-methyl-N-(4-methylphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 53098360
(2S)-N-(3,5-dimethylphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93490437
5-methylsulfonyl-N-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 43924866
N-(3-chloro-4-methylphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 43921705
(2R)-N-(4-fluorophenyl)-7-methyl-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 95081370
5-methylsulfonyl-N-(4-piperidin-1-ylsulfonylphenyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 43922128
(2S)-N-[4-(cyanomethyl)phenyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93491568
(2R)-N-[4-(1-adamantyl)phenyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 38106651
N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 133161142
(2R)-N-(3,4-dimethoxyphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93490889
(2S)-N-(4-ethylphenyl)-7-methyl-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 95081348

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(4-methylphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide?
The IUPAC name of (2R)-N-(4-methylphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide (CID 93490342) is (2R)-N-(4-methylphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide.
What is the SMILES notation for (2R)-N-(4-methylphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide?
The canonical SMILES for (2R)-N-(4-methylphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide is Cc1ccc(NC(=O)[C@H]2CCN(S(C)(=O)=O)c3ccccc3O2)cc1.
What is the InChIKey of (2R)-N-(4-methylphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide?
The InChIKey is UMCZWPPLOAUQLR-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H20N2O4S/c1-13-7-9-14(10-8-13)19-18(21)17-11-12-20(25(2,22)23)15-5-3-4-6-16(15)24-17/h3-10,17H,11-12H2,1-2H3,(H,19,21)/t17-/m1/s1.
What are the key properties of (2R)-N-(4-methylphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide?
(2R)-N-(4-methylphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide has a molecular weight of 360.44 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(4-methylphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide is sourced from PubChem (CID 93490342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).