(2R)-N-(2-ethyl-6-methylphenyl)-4-(4-methoxyphenyl)sulfonyl-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C26H28N2O5S — CID 95081020

IUPAC(2R)-N-(2-ethyl-6-methylphenyl)-4-(4-methoxyphenyl)sulfonyl-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCCc1cccc(C)c1NC(=O)[C@H]1CN(S(=O)(=O)c2ccc(OC)cc2)c2ccc(C)cc2O1
InChIInChI=1S/C26H28N2O5S/c1-5-19-8-6-7-18(3)25(19)27-26(29)24-16-28(22-14-9-17(2)15-23(22)33-24)34(30,31)21-12-10-20(32-4)11-13-21/h6-15,24H,5,16H2,1-4H3,(H,27,29)/t24-/m1/s1
InChIKeyOHSHBLFSPSRREJ-XMMPIXPASA-N
MW480.59 g/mol
LogP4.47
Rot. Bonds6

About (2R)-N-(2-ethyl-6-methylphenyl)-4-(4-methoxyphenyl)sulfonyl-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2R)-N-(2-ethyl-6-methylphenyl)-4-(4-methoxyphenyl)sulfonyl-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 95081020) has the molecular formula C26H28N2O5S and a molecular weight of 480.59 g/mol. Its IUPAC name is (2R)-N-(2-ethyl-6-methylphenyl)-4-(4-methoxyphenyl)sulfonyl-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-(2-ethyl-6-methylphenyl)-4-(4-methoxyphenyl)sulfonyl-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID95081020
Molecular FormulaC26H28N2O5S
Molecular Weight480.59 g/mol
Exact Mass480.17
IUPAC Name(2R)-N-(2-ethyl-6-methylphenyl)-4-(4-methoxyphenyl)sulfonyl-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCCc1cccc(C)c1NC(=O)[C@H]1CN(S(=O)(=O)c2ccc(OC)cc2)c2ccc(C)cc2O1
InChIInChI=1S/C26H28N2O5S/c1-5-19-8-6-7-18(3)25(19)27-26(29)24-16-28(22-14-9-17(2)15-23(22)33-24)34(30,31)21-12-10-20(32-4)11-13-21/h6-15,24H,5,16H2,1-4H3,(H,27,29)/t24-/m1/s1
InChIKeyOHSHBLFSPSRREJ-XMMPIXPASA-N
XLogP4.47
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.59
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-4-(4-methoxyphenyl)sulfonyl-7-methyl-N-[(2-methylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080985
N-(2,5-dimethylphenyl)-4-(4-methoxyphenyl)sulfonyl-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 53096884
(2R)-N-cyclopentyl-4-(4-methoxyphenyl)sulfonyl-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080924
(2R)-N-(4-chlorophenyl)-4-(4-methoxyphenyl)sulfonyl-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080958
N-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)sulfonyl-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 53096911
(2S)-N-benzyl-4-(4-methoxyphenyl)sulfonyl-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080927
N-(2,6-dimethylphenyl)-6-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 53096630
N-(2-ethylphenyl)-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 53096828
(2R)-N-(2,3-dimethylphenyl)-7-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080595
(2R)-N-(cyclohexylmethyl)-4-(4-methoxyphenyl)sulfonyl-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125064767
(2R)-4-(4-methoxyphenyl)sulfonyl-7-methyl-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125072952
(2R)-4-(4-methoxyphenyl)sulfonyl-7-methyl-N-[(1S)-1-phenylethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080930

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(2-ethyl-6-methylphenyl)-4-(4-methoxyphenyl)sulfonyl-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2R)-N-(2-ethyl-6-methylphenyl)-4-(4-methoxyphenyl)sulfonyl-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 95081020) is (2R)-N-(2-ethyl-6-methylphenyl)-4-(4-methoxyphenyl)sulfonyl-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2R)-N-(2-ethyl-6-methylphenyl)-4-(4-methoxyphenyl)sulfonyl-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2R)-N-(2-ethyl-6-methylphenyl)-4-(4-methoxyphenyl)sulfonyl-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CCc1cccc(C)c1NC(=O)[C@H]1CN(S(=O)(=O)c2ccc(OC)cc2)c2ccc(C)cc2O1.
What is the InChIKey of (2R)-N-(2-ethyl-6-methylphenyl)-4-(4-methoxyphenyl)sulfonyl-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is OHSHBLFSPSRREJ-XMMPIXPASA-N. The full InChI is InChI=1S/C26H28N2O5S/c1-5-19-8-6-7-18(3)25(19)27-26(29)24-16-28(22-14-9-17(2)15-23(22)33-24)34(30,31)21-12-10-20(32-4)11-13-21/h6-15,24H,5,16H2,1-4H3,(H,27,29)/t24-/m1/s1.
What are the key properties of (2R)-N-(2-ethyl-6-methylphenyl)-4-(4-methoxyphenyl)sulfonyl-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2R)-N-(2-ethyl-6-methylphenyl)-4-(4-methoxyphenyl)sulfonyl-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 480.59 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(2-ethyl-6-methylphenyl)-4-(4-methoxyphenyl)sulfonyl-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 95081020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).