(2S)-7-methyl-4-(4-methylphenyl)sulfonyl-N-(2-propan-2-ylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C26H28N2O4S — CID 95080644

IUPAC(2S)-7-methyl-4-(4-methylphenyl)sulfonyl-N-(2-propan-2-ylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2C[C@@H](C(=O)Nc3ccccc3C(C)C)Oc3cc(C)ccc32)cc1
InChIInChI=1S/C26H28N2O4S/c1-17(2)21-7-5-6-8-22(21)27-26(29)25-16-28(23-14-11-19(4)15-24(23)32-25)33(30,31)20-12-9-18(3)10-13-20/h5-15,17,25H,16H2,1-4H3,(H,27,29)/t25-/m0/s1
InChIKeyBXPKRKICNVFEPX-VWLOTQADSA-N
MW464.59 g/mol
LogP5.02
Rot. Bonds5

About (2S)-7-methyl-4-(4-methylphenyl)sulfonyl-N-(2-propan-2-ylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2S)-7-methyl-4-(4-methylphenyl)sulfonyl-N-(2-propan-2-ylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 95080644) has the molecular formula C26H28N2O4S and a molecular weight of 464.59 g/mol. Its IUPAC name is (2S)-7-methyl-4-(4-methylphenyl)sulfonyl-N-(2-propan-2-ylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-7-methyl-4-(4-methylphenyl)sulfonyl-N-(2-propan-2-ylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID95080644
Molecular FormulaC26H28N2O4S
Molecular Weight464.59 g/mol
Exact Mass464.18
IUPAC Name(2S)-7-methyl-4-(4-methylphenyl)sulfonyl-N-(2-propan-2-ylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2C[C@@H](C(=O)Nc3ccccc3C(C)C)Oc3cc(C)ccc32)cc1
InChIInChI=1S/C26H28N2O4S/c1-17(2)21-7-5-6-8-22(21)27-26(29)25-16-28(23-14-11-19(4)15-24(23)32-25)33(30,31)20-12-9-18(3)10-13-20/h5-15,17,25H,16H2,1-4H3,(H,27,29)/t25-/m0/s1
InChIKeyBXPKRKICNVFEPX-VWLOTQADSA-N
XLogP5.02
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.59
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-(2,3-dimethylphenyl)-7-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080595
(2S)-N-(2,4-dimethylphenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 41178474
(2R)-N-(2,5-dimethylphenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 41178476
(2R)-N-(2,4-dimethylphenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 41178473
N-(2,4-dimethylpentan-3-yl)-7-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 132673222
7-methyl-4-(4-methylphenyl)sulfonyl-N-(3-propan-2-yloxyphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 53096746
4-methylsulfonyl-N-(2-propan-2-ylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43886433
(2S)-N-(2,3-dimethylphenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 41178500
4-(benzenesulfonyl)-N-(2,4-dimethylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 53096461
(2R)-N-(2-ethylsulfanylphenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 28570518
methyl 2-[[(2R)-6-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]benzoate
CID 95080445
N-(2,5-dimethylphenyl)-4-(4-methoxyphenyl)sulfonyl-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 53096884

Frequently Asked Questions

What is the IUPAC name of (2S)-7-methyl-4-(4-methylphenyl)sulfonyl-N-(2-propan-2-ylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2S)-7-methyl-4-(4-methylphenyl)sulfonyl-N-(2-propan-2-ylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 95080644) is (2S)-7-methyl-4-(4-methylphenyl)sulfonyl-N-(2-propan-2-ylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2S)-7-methyl-4-(4-methylphenyl)sulfonyl-N-(2-propan-2-ylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2S)-7-methyl-4-(4-methylphenyl)sulfonyl-N-(2-propan-2-ylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)Nc3ccccc3C(C)C)Oc3cc(C)ccc32)cc1.
What is the InChIKey of (2S)-7-methyl-4-(4-methylphenyl)sulfonyl-N-(2-propan-2-ylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is BXPKRKICNVFEPX-VWLOTQADSA-N. The full InChI is InChI=1S/C26H28N2O4S/c1-17(2)21-7-5-6-8-22(21)27-26(29)25-16-28(23-14-11-19(4)15-24(23)32-25)33(30,31)20-12-9-18(3)10-13-20/h5-15,17,25H,16H2,1-4H3,(H,27,29)/t25-/m0/s1.
What are the key properties of (2S)-7-methyl-4-(4-methylphenyl)sulfonyl-N-(2-propan-2-ylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2S)-7-methyl-4-(4-methylphenyl)sulfonyl-N-(2-propan-2-ylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 464.59 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-7-methyl-4-(4-methylphenyl)sulfonyl-N-(2-propan-2-ylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 95080644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).