(2R)-6-methyl-N-[(4-methylphenyl)methyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C19H22N2O4S — CID 93491270

IUPAC(2R)-6-methyl-N-[(4-methylphenyl)methyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCc1ccc(CNC(=O)[C@H]2CN(S(C)(=O)=O)c3cc(C)ccc3O2)cc1
InChIInChI=1S/C19H22N2O4S/c1-13-4-7-15(8-5-13)11-20-19(22)18-12-21(26(3,23)24)16-10-14(2)6-9-17(16)25-18/h4-10,18H,11-12H2,1-3H3,(H,20,22)/t18-/m1/s1
InChIKeyIQYWSONEXBJOOL-GOSISDBHSA-N
MW374.46 g/mol
LogP2.15
Rot. Bonds4

About (2R)-6-methyl-N-[(4-methylphenyl)methyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2R)-6-methyl-N-[(4-methylphenyl)methyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 93491270) has the molecular formula C19H22N2O4S and a molecular weight of 374.46 g/mol. Its IUPAC name is (2R)-6-methyl-N-[(4-methylphenyl)methyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-6-methyl-N-[(4-methylphenyl)methyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID93491270
Molecular FormulaC19H22N2O4S
Molecular Weight374.46 g/mol
Exact Mass374.13
IUPAC Name(2R)-6-methyl-N-[(4-methylphenyl)methyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCc1ccc(CNC(=O)[C@H]2CN(S(C)(=O)=O)c3cc(C)ccc3O2)cc1
InChIInChI=1S/C19H22N2O4S/c1-13-4-7-15(8-5-13)11-20-19(22)18-12-21(26(3,23)24)16-10-14(2)6-9-17(16)25-18/h4-10,18H,11-12H2,1-3H3,(H,20,22)/t18-/m1/s1
InChIKeyIQYWSONEXBJOOL-GOSISDBHSA-N
XLogP2.15
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-[(4-fluorophenyl)methyl]-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 94023950
7-methyl-N-[(4-methylphenyl)methyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 53098396
6-methyl-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43918207
(2R)-6-chloro-N-[(4-chlorophenyl)methyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 28577537
(2R)-N-benzyl-7-methyl-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 95081278
(2S)-6-methyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93491126
N-[(3-ethoxyphenyl)methyl]-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 46775705
6-methyl-4-methylsulfonyl-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43918213
(2S)-6-methyl-4-methylsulfonyl-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93490014
(2R)-N-[2-(4-chlorophenyl)ethyl]-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125064724
N-[(2,4-dichlorophenyl)methyl]-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43921014
(2R)-6-methyl-N-[2-(4-methylphenyl)sulfanylethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93491095

Frequently Asked Questions

What is the IUPAC name of (2R)-6-methyl-N-[(4-methylphenyl)methyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2R)-6-methyl-N-[(4-methylphenyl)methyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 93491270) is (2R)-6-methyl-N-[(4-methylphenyl)methyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2R)-6-methyl-N-[(4-methylphenyl)methyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2R)-6-methyl-N-[(4-methylphenyl)methyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is Cc1ccc(CNC(=O)[C@H]2CN(S(C)(=O)=O)c3cc(C)ccc3O2)cc1.
What is the InChIKey of (2R)-6-methyl-N-[(4-methylphenyl)methyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is IQYWSONEXBJOOL-GOSISDBHSA-N. The full InChI is InChI=1S/C19H22N2O4S/c1-13-4-7-15(8-5-13)11-20-19(22)18-12-21(26(3,23)24)16-10-14(2)6-9-17(16)25-18/h4-10,18H,11-12H2,1-3H3,(H,20,22)/t18-/m1/s1.
What are the key properties of (2R)-6-methyl-N-[(4-methylphenyl)methyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2R)-6-methyl-N-[(4-methylphenyl)methyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 374.46 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-6-methyl-N-[(4-methylphenyl)methyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 93491270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).