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

C20H24N2O4S — CID 94024842

IUPAC(2R)-N-[(1S)-1-(4-methylphenyl)propyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCC[C@H](NC(=O)[C@H]1CN(S(C)(=O)=O)c2ccccc2O1)c1ccc(C)cc1
InChIInChI=1S/C20H24N2O4S/c1-4-16(15-11-9-14(2)10-12-15)21-20(23)19-13-22(27(3,24)25)17-7-5-6-8-18(17)26-19/h5-12,16,19H,4,13H2,1-3H3,(H,21,23)/t16-,19+/m0/s1
InChIKeyDZQDVMXNXSDGHZ-QFBILLFUSA-N
MW388.49 g/mol
LogP2.79
Rot. Bonds5

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

(2R)-N-[(1S)-1-(4-methylphenyl)propyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 94024842) has the molecular formula C20H24N2O4S and a molecular weight of 388.49 g/mol. Its IUPAC name is (2R)-N-[(1S)-1-(4-methylphenyl)propyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[(1S)-1-(4-methylphenyl)propyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID94024842
Molecular FormulaC20H24N2O4S
Molecular Weight388.49 g/mol
Exact Mass388.15
IUPAC Name(2R)-N-[(1S)-1-(4-methylphenyl)propyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCC[C@H](NC(=O)[C@H]1CN(S(C)(=O)=O)c2ccccc2O1)c1ccc(C)cc1
InChIInChI=1S/C20H24N2O4S/c1-4-16(15-11-9-14(2)10-12-15)21-20(23)19-13-22(27(3,24)25)17-7-5-6-8-18(17)26-19/h5-12,16,19H,4,13H2,1-3H3,(H,21,23)/t16-,19+/m0/s1
InChIKeyDZQDVMXNXSDGHZ-QFBILLFUSA-N
XLogP2.79
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(4-methylphenyl)propyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 46776502
(2S)-N-[(1R)-1-(3,4-dimethylphenyl)propyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 94014068
(2S)-4-(4-methylphenyl)sulfonyl-N-[(1R)-1-phenylpropyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 99130748
(2S)-N-[(1R)-1-(3,4-dimethoxyphenyl)propyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 94014184
(2R)-N-[(2R)-butan-2-yl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 92672343
(2R)-4-(4-methylphenyl)sulfonyl-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125081973
(2S)-4-benzylsulfonyl-N-[(1R)-1-phenylpropyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 94018577
(2R)-4-methylsulfonyl-N-[(2S)-pentan-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 94008883
N-[1-(4-methoxy-3-methylphenyl)propyl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133199971
(2S)-N-[(2S)-3-methylbutan-2-yl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100568579
(2S)-7-chloro-N-[(1R)-1-(4-methylphenyl)propyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 94024880
(2R)-N-ethyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93490049

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(1S)-1-(4-methylphenyl)propyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2R)-N-[(1S)-1-(4-methylphenyl)propyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 94024842) is (2R)-N-[(1S)-1-(4-methylphenyl)propyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2R)-N-[(1S)-1-(4-methylphenyl)propyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2R)-N-[(1S)-1-(4-methylphenyl)propyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CC[C@H](NC(=O)[C@H]1CN(S(C)(=O)=O)c2ccccc2O1)c1ccc(C)cc1.
What is the InChIKey of (2R)-N-[(1S)-1-(4-methylphenyl)propyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is DZQDVMXNXSDGHZ-QFBILLFUSA-N. The full InChI is InChI=1S/C20H24N2O4S/c1-4-16(15-11-9-14(2)10-12-15)21-20(23)19-13-22(27(3,24)25)17-7-5-6-8-18(17)26-19/h5-12,16,19H,4,13H2,1-3H3,(H,21,23)/t16-,19+/m0/s1.
What are the key properties of (2R)-N-[(1S)-1-(4-methylphenyl)propyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2R)-N-[(1S)-1-(4-methylphenyl)propyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 388.49 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(1S)-1-(4-methylphenyl)propyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 94024842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).