(2R)-4-methylsulfonyl-N-(naphthalen-1-ylmethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C21H20N2O4S — CID 125064078

IUPAC(2R)-4-methylsulfonyl-N-(naphthalen-1-ylmethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCS(=O)(=O)N1C[C@H](C(=O)NCc2cccc3ccccc23)Oc2ccccc21
InChIInChI=1S/C21H20N2O4S/c1-28(25,26)23-14-20(27-19-12-5-4-11-18(19)23)21(24)22-13-16-9-6-8-15-7-2-3-10-17(15)16/h2-12,20H,13-14H2,1H3,(H,22,24)/t20-/m1/s1
InChIKeyVYAWCBXPNIMURB-HXUWFJFHSA-N
MW396.47 g/mol
LogP2.68
Rot. Bonds4

About (2R)-4-methylsulfonyl-N-(naphthalen-1-ylmethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2R)-4-methylsulfonyl-N-(naphthalen-1-ylmethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 125064078) has the molecular formula C21H20N2O4S and a molecular weight of 396.47 g/mol. Its IUPAC name is (2R)-4-methylsulfonyl-N-(naphthalen-1-ylmethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-4-methylsulfonyl-N-(naphthalen-1-ylmethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID125064078
Molecular FormulaC21H20N2O4S
Molecular Weight396.47 g/mol
Exact Mass396.11
IUPAC Name(2R)-4-methylsulfonyl-N-(naphthalen-1-ylmethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCS(=O)(=O)N1C[C@H](C(=O)NCc2cccc3ccccc23)Oc2ccccc21
InChIInChI=1S/C21H20N2O4S/c1-28(25,26)23-14-20(27-19-12-5-4-11-18(19)23)21(24)22-13-16-9-6-8-15-7-2-3-10-17(15)16/h2-12,20H,13-14H2,1H3,(H,22,24)/t20-/m1/s1
InChIKeyVYAWCBXPNIMURB-HXUWFJFHSA-N
XLogP2.68
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-ethyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93490049
(2R)-N-[(4-fluorophenyl)methyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 94023947
(2S)-N-[(4-chlorophenyl)methyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 92677239
(2S)-N-[(2,5-diethylphenyl)methyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100692587
(2R)-N-(furan-2-ylmethyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 30394029
(2R)-6-chloro-N-[(2-chlorophenyl)methyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 28635302
(2R)-N-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93490035
4-methylsulfonyl-N-[(4-morpholin-4-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 46774305
(2S)-N-[(2-chlorophenyl)methyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93492117
N-[(3,4-diethoxyphenyl)methyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43875266
(2R)-N-benzyl-6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93487263
(2R)-N-cyclopropyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 28633393

Frequently Asked Questions

What is the IUPAC name of (2R)-4-methylsulfonyl-N-(naphthalen-1-ylmethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2R)-4-methylsulfonyl-N-(naphthalen-1-ylmethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 125064078) is (2R)-4-methylsulfonyl-N-(naphthalen-1-ylmethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2R)-4-methylsulfonyl-N-(naphthalen-1-ylmethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2R)-4-methylsulfonyl-N-(naphthalen-1-ylmethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CS(=O)(=O)N1C[C@H](C(=O)NCc2cccc3ccccc23)Oc2ccccc21.
What is the InChIKey of (2R)-4-methylsulfonyl-N-(naphthalen-1-ylmethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is VYAWCBXPNIMURB-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H20N2O4S/c1-28(25,26)23-14-20(27-19-12-5-4-11-18(19)23)21(24)22-13-16-9-6-8-15-7-2-3-10-17(15)16/h2-12,20H,13-14H2,1H3,(H,22,24)/t20-/m1/s1.
What are the key properties of (2R)-4-methylsulfonyl-N-(naphthalen-1-ylmethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2R)-4-methylsulfonyl-N-(naphthalen-1-ylmethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 396.47 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-methylsulfonyl-N-(naphthalen-1-ylmethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 125064078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).