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

C22H28N2O6S — CID 93490799

IUPAC(2S)-6-tert-butyl-N-(2,4-dimethoxyphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCOc1ccc(NC(=O)[C@@H]2CN(S(C)(=O)=O)c3cc(C(C)(C)C)ccc3O2)c(OC)c1
InChIInChI=1S/C22H28N2O6S/c1-22(2,3)14-7-10-18-17(11-14)24(31(6,26)27)13-20(30-18)21(25)23-16-9-8-15(28-4)12-19(16)29-5/h7-12,20H,13H2,1-6H3,(H,23,25)/t20-/m0/s1
InChIKeyJNCGVVCUEPTEEV-FQEVSTJZSA-N
MW448.54 g/mol
LogP3.17
Rot. Bonds5

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

(2S)-6-tert-butyl-N-(2,4-dimethoxyphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 93490799) has the molecular formula C22H28N2O6S and a molecular weight of 448.54 g/mol. Its IUPAC name is (2S)-6-tert-butyl-N-(2,4-dimethoxyphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-6-tert-butyl-N-(2,4-dimethoxyphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID93490799
Molecular FormulaC22H28N2O6S
Molecular Weight448.54 g/mol
Exact Mass448.17
IUPAC Name(2S)-6-tert-butyl-N-(2,4-dimethoxyphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCOc1ccc(NC(=O)[C@@H]2CN(S(C)(=O)=O)c3cc(C(C)(C)C)ccc3O2)c(OC)c1
InChIInChI=1S/C22H28N2O6S/c1-22(2,3)14-7-10-18-17(11-14)24(31(6,26)27)13-20(30-18)21(25)23-16-9-8-15(28-4)12-19(16)29-5/h7-12,20H,13H2,1-6H3,(H,23,25)/t20-/m0/s1
InChIKeyJNCGVVCUEPTEEV-FQEVSTJZSA-N
XLogP3.17
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-N-(2,4-dimethoxyphenyl)-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93490796
6-tert-butyl-N-(2,4-dichlorophenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43926090
4-(benzenesulfonyl)-6-tert-butyl-N-(2-methoxyphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 53096544
(2S)-N-(2,4-dimethoxyphenyl)-7-methyl-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 95081333
N-(4-acetamidophenyl)-6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43924277
methyl 3-[(6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)amino]-4-chlorobenzoate
CID 43925130
methyl 4-[(6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)amino]benzoate
CID 43920312
6-tert-butyl-N-(3,4-dimethylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43919293
methyl 3-[[(2R)-6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]benzoate
CID 38105890
(2R)-4-(benzenesulfonyl)-N-(2,4-dimethoxyphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080072
(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

Frequently Asked Questions

What is the IUPAC name of (2S)-6-tert-butyl-N-(2,4-dimethoxyphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2S)-6-tert-butyl-N-(2,4-dimethoxyphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 93490799) is (2S)-6-tert-butyl-N-(2,4-dimethoxyphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2S)-6-tert-butyl-N-(2,4-dimethoxyphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2S)-6-tert-butyl-N-(2,4-dimethoxyphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is COc1ccc(NC(=O)[C@@H]2CN(S(C)(=O)=O)c3cc(C(C)(C)C)ccc3O2)c(OC)c1.
What is the InChIKey of (2S)-6-tert-butyl-N-(2,4-dimethoxyphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is JNCGVVCUEPTEEV-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H28N2O6S/c1-22(2,3)14-7-10-18-17(11-14)24(31(6,26)27)13-20(30-18)21(25)23-16-9-8-15(28-4)12-19(16)29-5/h7-12,20H,13H2,1-6H3,(H,23,25)/t20-/m0/s1.
What are the key properties of (2S)-6-tert-butyl-N-(2,4-dimethoxyphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2S)-6-tert-butyl-N-(2,4-dimethoxyphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 448.54 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-tert-butyl-N-(2,4-dimethoxyphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 93490799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).