(2R)-4-(4-methoxyphenyl)sulfonyl-7-methyl-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C26H28N2O7S2 — CID 125078035

IUPAC(2R)-4-(4-methoxyphenyl)sulfonyl-7-methyl-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2C[C@H](C(=O)N[C@@H](C)c3ccc(S(C)(=O)=O)cc3)Oc3cc(C)ccc32)cc1
InChIInChI=1S/C26H28N2O7S2/c1-17-5-14-23-24(15-17)35-25(16-28(23)37(32,33)22-12-8-20(34-3)9-13-22)26(29)27-18(2)19-6-10-21(11-7-19)36(4,30)31/h5-15,18,25H,16H2,1-4H3,(H,27,29)/t18-,25+/m0/s1
InChIKeyBQGBXOBNHMREPZ-AVRWGWEMSA-N
MW544.65 g/mol
LogP3.24
Rot. Bonds7

About (2R)-4-(4-methoxyphenyl)sulfonyl-7-methyl-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2R)-4-(4-methoxyphenyl)sulfonyl-7-methyl-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 125078035) has the molecular formula C26H28N2O7S2 and a molecular weight of 544.65 g/mol. Its IUPAC name is (2R)-4-(4-methoxyphenyl)sulfonyl-7-methyl-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-4-(4-methoxyphenyl)sulfonyl-7-methyl-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID125078035
Molecular FormulaC26H28N2O7S2
Molecular Weight544.65 g/mol
Exact Mass544.13
IUPAC Name(2R)-4-(4-methoxyphenyl)sulfonyl-7-methyl-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2C[C@H](C(=O)N[C@@H](C)c3ccc(S(C)(=O)=O)cc3)Oc3cc(C)ccc32)cc1
InChIInChI=1S/C26H28N2O7S2/c1-17-5-14-23-24(15-17)35-25(16-28(23)37(32,33)22-12-8-20(34-3)9-13-22)26(29)27-18(2)19-6-10-21(11-7-19)36(4,30)31/h5-15,18,25H,16H2,1-4H3,(H,27,29)/t18-,25+/m0/s1
InChIKeyBQGBXOBNHMREPZ-AVRWGWEMSA-N
XLogP3.24
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.65
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-4-(4-methoxyphenyl)sulfonyl-7-methyl-N-[(1S)-1-phenylethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080930
4-(benzenesulfonyl)-N-[1-(4-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 53280681
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-7-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133230450
(2R)-N-cyclopentyl-4-(4-methoxyphenyl)sulfonyl-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080924
(2R)-4-(4-methoxyphenyl)sulfonyl-6-methyl-N-[(2S)-3-methylbutan-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125075081
N-(2,5-dimethylphenyl)-4-(4-methoxyphenyl)sulfonyl-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 53096884
N-(2,4-dimethylpentan-3-yl)-7-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 132673222
(2R)-N-(4-chlorophenyl)-4-(4-methoxyphenyl)sulfonyl-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080958
(2R)-4-(benzenesulfonyl)-N-[(1S)-1-(4-methylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 92678043
N-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)sulfonyl-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 53096911
(2R)-4-(benzenesulfonyl)-N-[(1R)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125084305
(2R)-4-(benzenesulfonyl)-7-methyl-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125077307

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(4-methoxyphenyl)sulfonyl-7-methyl-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2R)-4-(4-methoxyphenyl)sulfonyl-7-methyl-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 125078035) is (2R)-4-(4-methoxyphenyl)sulfonyl-7-methyl-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2R)-4-(4-methoxyphenyl)sulfonyl-7-methyl-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2R)-4-(4-methoxyphenyl)sulfonyl-7-methyl-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is COc1ccc(S(=O)(=O)N2C[C@H](C(=O)N[C@@H](C)c3ccc(S(C)(=O)=O)cc3)Oc3cc(C)ccc32)cc1.
What is the InChIKey of (2R)-4-(4-methoxyphenyl)sulfonyl-7-methyl-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is BQGBXOBNHMREPZ-AVRWGWEMSA-N. The full InChI is InChI=1S/C26H28N2O7S2/c1-17-5-14-23-24(15-17)35-25(16-28(23)37(32,33)22-12-8-20(34-3)9-13-22)26(29)27-18(2)19-6-10-21(11-7-19)36(4,30)31/h5-15,18,25H,16H2,1-4H3,(H,27,29)/t18-,25+/m0/s1.
What are the key properties of (2R)-4-(4-methoxyphenyl)sulfonyl-7-methyl-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2R)-4-(4-methoxyphenyl)sulfonyl-7-methyl-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 544.65 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(4-methoxyphenyl)sulfonyl-7-methyl-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 125078035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).