(2R)-4-(benzenesulfonyl)-6-tert-butyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C19H22N2O4S — CID 92732746

IUPAC(2R)-4-(benzenesulfonyl)-6-tert-butyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCC(C)(C)c1ccc2c(c1)N(S(=O)(=O)c1ccccc1)C[C@H](C(N)=O)O2
InChIInChI=1S/C19H22N2O4S/c1-19(2,3)13-9-10-16-15(11-13)21(12-17(25-16)18(20)22)26(23,24)14-7-5-4-6-8-14/h4-11,17H,12H2,1-3H3,(H2,20,22)/t17-/m1/s1
InChIKeyXKKZGJMKUGYHSL-QGZVFWFLSA-N
MW374.46 g/mol
LogP2.43
Rot. Bonds3

About (2R)-4-(benzenesulfonyl)-6-tert-butyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2R)-4-(benzenesulfonyl)-6-tert-butyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 92732746) has the molecular formula C19H22N2O4S and a molecular weight of 374.46 g/mol. Its IUPAC name is (2R)-4-(benzenesulfonyl)-6-tert-butyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-4-(benzenesulfonyl)-6-tert-butyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID92732746
Molecular FormulaC19H22N2O4S
Molecular Weight374.46 g/mol
Exact Mass374.13
IUPAC Name(2R)-4-(benzenesulfonyl)-6-tert-butyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCC(C)(C)c1ccc2c(c1)N(S(=O)(=O)c1ccccc1)C[C@H](C(N)=O)O2
InChIInChI=1S/C19H22N2O4S/c1-19(2,3)13-9-10-16-15(11-13)21(12-17(25-16)18(20)22)26(23,24)14-7-5-4-6-8-14/h4-11,17H,12H2,1-3H3,(H2,20,22)/t17-/m1/s1
InChIKeyXKKZGJMKUGYHSL-QGZVFWFLSA-N
XLogP2.43
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(benzenesulfonyl)-N-butyl-6-tert-butyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 53096568
4-(benzenesulfonyl)-6-tert-butyl-N-(3-methylbutyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 53096571
(2S)-4-(benzenesulfonyl)-6-tert-butyl-N-prop-2-enyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080197
(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
(2R)-4-(benzenesulfonyl)-6-tert-butyl-N-(4-propan-2-ylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080230
(2R)-4-(benzenesulfonyl)-6-tert-butyl-N-[(2-methylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080252
(2R)-4-(benzenesulfonyl)-6-tert-butyl-N-(4-ethylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080248
(2S)-4-(benzenesulfonyl)-6-tert-butyl-N-(2,5-dimethylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080219
4-(benzenesulfonyl)-6-tert-butyl-N-(2-methoxyphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 53096544
(2S)-4-(benzenesulfonyl)-6-tert-butyl-N-(2,4-difluorophenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080282
(2R)-4-(benzenesulfonyl)-6-tert-butyl-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125080730

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(benzenesulfonyl)-6-tert-butyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2R)-4-(benzenesulfonyl)-6-tert-butyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 92732746) is (2R)-4-(benzenesulfonyl)-6-tert-butyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2R)-4-(benzenesulfonyl)-6-tert-butyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2R)-4-(benzenesulfonyl)-6-tert-butyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CC(C)(C)c1ccc2c(c1)N(S(=O)(=O)c1ccccc1)C[C@H](C(N)=O)O2.
What is the InChIKey of (2R)-4-(benzenesulfonyl)-6-tert-butyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is XKKZGJMKUGYHSL-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H22N2O4S/c1-19(2,3)13-9-10-16-15(11-13)21(12-17(25-16)18(20)22)26(23,24)14-7-5-4-6-8-14/h4-11,17H,12H2,1-3H3,(H2,20,22)/t17-/m1/s1.
What are the key properties of (2R)-4-(benzenesulfonyl)-6-tert-butyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2R)-4-(benzenesulfonyl)-6-tert-butyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 374.46 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(benzenesulfonyl)-6-tert-butyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 92732746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).