N-ethyl-N-[(2S)-1-methylsulfonylpropan-2-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide

C15H22N2O4S — CID 100610754

IUPACN-ethyl-N-[(2S)-1-methylsulfonylpropan-2-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide
SMILESCCN(C(=O)N1CCOc2ccccc21)[C@@H](C)CS(C)(=O)=O
InChIInChI=1S/C15H22N2O4S/c1-4-16(12(2)11-22(3,19)20)15(18)17-9-10-21-14-8-6-5-7-13(14)17/h5-8,12H,4,9-11H2,1-3H3/t12-/m0/s1
InChIKeyLSLDVNAVCDUIMQ-LBPRGKRZSA-N
MW326.42 g/mol
LogP1.76
Rot. Bonds4

About N-ethyl-N-[(2S)-1-methylsulfonylpropan-2-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide

N-ethyl-N-[(2S)-1-methylsulfonylpropan-2-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide (PubChem CID 100610754) has the molecular formula C15H22N2O4S and a molecular weight of 326.42 g/mol. Its IUPAC name is N-ethyl-N-[(2S)-1-methylsulfonylpropan-2-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide.

Molecular Properties

Compound NameN-ethyl-N-[(2S)-1-methylsulfonylpropan-2-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide
PubChem CID100610754
Molecular FormulaC15H22N2O4S
Molecular Weight326.42 g/mol
Exact Mass326.13
IUPAC NameN-ethyl-N-[(2S)-1-methylsulfonylpropan-2-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide
SMILESCCN(C(=O)N1CCOc2ccccc21)[C@@H](C)CS(C)(=O)=O
InChIInChI=1S/C15H22N2O4S/c1-4-16(12(2)11-22(3,19)20)15(18)17-9-10-21-14-8-6-5-7-13(14)17/h5-8,12H,4,9-11H2,1-3H3/t12-/m0/s1
InChIKeyLSLDVNAVCDUIMQ-LBPRGKRZSA-N
XLogP1.76
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-1-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-methylsulfonylbutan-1-one
CID 61258539
N,N-diethyl-3,4-dihydro-2H-1,5-benzoxazepine-5-carboxamide
CID 116657610
3-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-methyl-3-oxopropanoic acid
CID 114897332
(2S)-2-amino-1-(2,3-dihydro-1,4-benzoxazin-4-yl)butan-1-one;hydrochloride
CID 119293296
N-[4-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)phenyl]-N-methylethanesulfonamide
CID 100785453
N-benzyl-N-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]methanesulfonamide
CID 100794182
N-[4-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)phenyl]ethanesulfonamide
CID 100785328
1-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-2-methylpropan-1-one
CID 112703215
1-(2,3-dihydro-1,4-benzoxazin-4-yl)but-2-en-1-one
CID 112727331
N-[(1S)-1-(4-chlorophenyl)-3-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-oxopropyl]methanesulfonamide
CID 100783444
(4-amino-5-ethyl-1H-pyrazol-3-yl)-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone
CID 62082873
4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[(2S)-1-hydroxypropan-2-yl]-4-oxobutanamide
CID 97237050

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[(2S)-1-methylsulfonylpropan-2-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide?
The IUPAC name of N-ethyl-N-[(2S)-1-methylsulfonylpropan-2-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide (CID 100610754) is N-ethyl-N-[(2S)-1-methylsulfonylpropan-2-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide.
What is the SMILES notation for N-ethyl-N-[(2S)-1-methylsulfonylpropan-2-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide?
The canonical SMILES for N-ethyl-N-[(2S)-1-methylsulfonylpropan-2-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide is CCN(C(=O)N1CCOc2ccccc21)[C@@H](C)CS(C)(=O)=O.
What is the InChIKey of N-ethyl-N-[(2S)-1-methylsulfonylpropan-2-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide?
The InChIKey is LSLDVNAVCDUIMQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H22N2O4S/c1-4-16(12(2)11-22(3,19)20)15(18)17-9-10-21-14-8-6-5-7-13(14)17/h5-8,12H,4,9-11H2,1-3H3/t12-/m0/s1.
What are the key properties of N-ethyl-N-[(2S)-1-methylsulfonylpropan-2-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide?
N-ethyl-N-[(2S)-1-methylsulfonylpropan-2-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide has a molecular weight of 326.42 g/mol, XLogP of 1.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[(2S)-1-methylsulfonylpropan-2-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide is sourced from PubChem (CID 100610754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).