(2R)-4-methylsulfonyl-N-[(2S)-pentan-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C15H22N2O4S — CID 94008883

IUPAC(2R)-4-methylsulfonyl-N-[(2S)-pentan-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCCC[C@H](C)NC(=O)[C@H]1CN(S(C)(=O)=O)c2ccccc2O1
InChIInChI=1S/C15H22N2O4S/c1-4-7-11(2)16-15(18)14-10-17(22(3,19)20)12-8-5-6-9-13(12)21-14/h5-6,8-9,11,14H,4,7,10H2,1-3H3,(H,16,18)/t11-,14+/m0/s1
InChIKeyUQJFGWBVOJNZEM-SMDDNHRTSA-N
MW326.42 g/mol
LogP1.52
Rot. Bonds5

About (2R)-4-methylsulfonyl-N-[(2S)-pentan-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2R)-4-methylsulfonyl-N-[(2S)-pentan-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 94008883) has the molecular formula C15H22N2O4S and a molecular weight of 326.42 g/mol. Its IUPAC name is (2R)-4-methylsulfonyl-N-[(2S)-pentan-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-4-methylsulfonyl-N-[(2S)-pentan-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID94008883
Molecular FormulaC15H22N2O4S
Molecular Weight326.42 g/mol
Exact Mass326.13
IUPAC Name(2R)-4-methylsulfonyl-N-[(2S)-pentan-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCCC[C@H](C)NC(=O)[C@H]1CN(S(C)(=O)=O)c2ccccc2O1
InChIInChI=1S/C15H22N2O4S/c1-4-7-11(2)16-15(18)14-10-17(22(3,19)20)12-8-5-6-9-13(12)21-14/h5-6,8-9,11,14H,4,7,10H2,1-3H3,(H,16,18)/t11-,14+/m0/s1
InChIKeyUQJFGWBVOJNZEM-SMDDNHRTSA-N
XLogP1.52
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-[(2R)-butan-2-yl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 92672343
(2R)-4-methylsulfonyl-N-[(2S)-4-phenylbutan-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 92672826
6-methyl-4-methylsulfonyl-N-pentan-2-yl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43924699
(2S)-N-[(2S)-3-methylbutan-2-yl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100568579
(2R)-N-ethyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93490049
(2R)-N-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93490035
(2R)-N-[(1S)-1-(4-methylphenyl)propyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 94024842
(2R)-N-[(1R)-1-(4-fluorophenyl)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93487302
(2R)-N-cyclopropyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 28633393
(2R)-N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 94014004
(2S)-N-[(1R)-1-(3,4-dimethylphenyl)propyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 94014068
(2S)-N-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 94020368

Frequently Asked Questions

What is the IUPAC name of (2R)-4-methylsulfonyl-N-[(2S)-pentan-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2R)-4-methylsulfonyl-N-[(2S)-pentan-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 94008883) is (2R)-4-methylsulfonyl-N-[(2S)-pentan-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2R)-4-methylsulfonyl-N-[(2S)-pentan-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2R)-4-methylsulfonyl-N-[(2S)-pentan-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CCC[C@H](C)NC(=O)[C@H]1CN(S(C)(=O)=O)c2ccccc2O1.
What is the InChIKey of (2R)-4-methylsulfonyl-N-[(2S)-pentan-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is UQJFGWBVOJNZEM-SMDDNHRTSA-N. The full InChI is InChI=1S/C15H22N2O4S/c1-4-7-11(2)16-15(18)14-10-17(22(3,19)20)12-8-5-6-9-13(12)21-14/h5-6,8-9,11,14H,4,7,10H2,1-3H3,(H,16,18)/t11-,14+/m0/s1.
What are the key properties of (2R)-4-methylsulfonyl-N-[(2S)-pentan-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2R)-4-methylsulfonyl-N-[(2S)-pentan-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 326.42 g/mol, XLogP of 1.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-methylsulfonyl-N-[(2S)-pentan-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 94008883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).