6-tert-butyl-N-(3,4-dimethylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C22H28N2O4S — CID 43919293

IUPAC6-tert-butyl-N-(3,4-dimethylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCc1ccc(NC(=O)C2CN(S(C)(=O)=O)c3cc(C(C)(C)C)ccc3O2)cc1C
InChIInChI=1S/C22H28N2O4S/c1-14-7-9-17(11-15(14)2)23-21(25)20-13-24(29(6,26)27)18-12-16(22(3,4)5)8-10-19(18)28-20/h7-12,20H,13H2,1-6H3,(H,23,25)
InChIKeyGTDHEDUUIKQZTA-UHFFFAOYSA-N
MW416.54 g/mol
LogP3.77
Rot. Bonds3

About 6-tert-butyl-N-(3,4-dimethylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

6-tert-butyl-N-(3,4-dimethylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 43919293) has the molecular formula C22H28N2O4S and a molecular weight of 416.54 g/mol. Its IUPAC name is 6-tert-butyl-N-(3,4-dimethylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name6-tert-butyl-N-(3,4-dimethylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID43919293
Molecular FormulaC22H28N2O4S
Molecular Weight416.54 g/mol
Exact Mass416.18
IUPAC Name6-tert-butyl-N-(3,4-dimethylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCc1ccc(NC(=O)C2CN(S(C)(=O)=O)c3cc(C(C)(C)C)ccc3O2)cc1C
InChIInChI=1S/C22H28N2O4S/c1-14-7-9-17(11-15(14)2)23-21(25)20-13-24(29(6,26)27)18-12-16(22(3,4)5)8-10-19(18)28-20/h7-12,20H,13H2,1-6H3,(H,23,25)
InChIKeyGTDHEDUUIKQZTA-UHFFFAOYSA-N
XLogP3.77
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.54
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-acetamidophenyl)-6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43924277
(2S)-N-(3,4-dimethylphenyl)-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93490456
(2S)-4-(benzenesulfonyl)-6-tert-butyl-N-(3,4-dimethylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080225
(2R)-4-(benzenesulfonyl)-6-tert-butyl-N-(3,4-dimethylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080226
6-tert-butyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43923196
methyl 4-[(6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)amino]benzoate
CID 43920312
(2S)-6-tert-butyl-4-methylsulfonyl-N-(4-pyrrolidin-1-ylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100505828
methyl 3-[[(2R)-6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]benzoate
CID 38105890
6-tert-butyl-4-methylsulfonyl-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43924206
(2S)-6-tert-butyl-N-(2,6-diethylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93492024
(2S)-6-tert-butyl-N-[(2R)-3-methylbutan-2-yl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100569407
(2S)-6-tert-butyl-N-(2,4-dimethoxyphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93490799

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-N-(3,4-dimethylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of 6-tert-butyl-N-(3,4-dimethylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 43919293) is 6-tert-butyl-N-(3,4-dimethylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for 6-tert-butyl-N-(3,4-dimethylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for 6-tert-butyl-N-(3,4-dimethylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is Cc1ccc(NC(=O)C2CN(S(C)(=O)=O)c3cc(C(C)(C)C)ccc3O2)cc1C.
What is the InChIKey of 6-tert-butyl-N-(3,4-dimethylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is GTDHEDUUIKQZTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4S/c1-14-7-9-17(11-15(14)2)23-21(25)20-13-24(29(6,26)27)18-12-16(22(3,4)5)8-10-19(18)28-20/h7-12,20H,13H2,1-6H3,(H,23,25).
What are the key properties of 6-tert-butyl-N-(3,4-dimethylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
6-tert-butyl-N-(3,4-dimethylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 416.54 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-N-(3,4-dimethylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 43919293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).