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

C24H32N2O4S — CID 53096571

IUPAC4-(benzenesulfonyl)-6-tert-butyl-N-(3-methylbutyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCC(C)CCNC(=O)C1CN(S(=O)(=O)c2ccccc2)c2cc(C(C)(C)C)ccc2O1
InChIInChI=1S/C24H32N2O4S/c1-17(2)13-14-25-23(27)22-16-26(31(28,29)19-9-7-6-8-10-19)20-15-18(24(3,4)5)11-12-21(20)30-22/h6-12,15,17,22H,13-14,16H2,1-5H3,(H,25,27)
InChIKeyDXAWDAGJYJZPLL-UHFFFAOYSA-N
MW444.60 g/mol
LogP4.10
Rot. Bonds6

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

4-(benzenesulfonyl)-6-tert-butyl-N-(3-methylbutyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 53096571) has the molecular formula C24H32N2O4S and a molecular weight of 444.60 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-6-tert-butyl-N-(3-methylbutyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name4-(benzenesulfonyl)-6-tert-butyl-N-(3-methylbutyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID53096571
Molecular FormulaC24H32N2O4S
Molecular Weight444.60 g/mol
Exact Mass444.21
IUPAC Name4-(benzenesulfonyl)-6-tert-butyl-N-(3-methylbutyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCC(C)CCNC(=O)C1CN(S(=O)(=O)c2ccccc2)c2cc(C(C)(C)C)ccc2O1
InChIInChI=1S/C24H32N2O4S/c1-17(2)13-14-25-23(27)22-16-26(31(28,29)19-9-7-6-8-10-19)20-15-18(24(3,4)5)11-12-21(20)30-22/h6-12,15,17,22H,13-14,16H2,1-5H3,(H,25,27)
InChIKeyDXAWDAGJYJZPLL-UHFFFAOYSA-N
XLogP4.10
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.60
LogP ≤ 54.10
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
(2S)-4-(benzenesulfonyl)-6-tert-butyl-N-prop-2-enyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080197
(2R)-4-(benzenesulfonyl)-6-tert-butyl-N-[(2-methylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080252
4-(benzenesulfonyl)-6-tert-butyl-N-[2-(2-tert-butylphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133252218
(2R)-4-(benzenesulfonyl)-6-tert-butyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 92732746
(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-(4-pyrrolidin-1-ylsulfonylphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125070862
(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-[(1S)-1-(4-methylsulfonylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125080730
(2R)-4-(benzenesulfonyl)-6-tert-butyl-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125080731
(2S)-4-(benzenesulfonyl)-6-tert-butyl-N-(2,5-dimethylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080219

Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-6-tert-butyl-N-(3-methylbutyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of 4-(benzenesulfonyl)-6-tert-butyl-N-(3-methylbutyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 53096571) is 4-(benzenesulfonyl)-6-tert-butyl-N-(3-methylbutyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for 4-(benzenesulfonyl)-6-tert-butyl-N-(3-methylbutyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for 4-(benzenesulfonyl)-6-tert-butyl-N-(3-methylbutyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CC(C)CCNC(=O)C1CN(S(=O)(=O)c2ccccc2)c2cc(C(C)(C)C)ccc2O1.
What is the InChIKey of 4-(benzenesulfonyl)-6-tert-butyl-N-(3-methylbutyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is DXAWDAGJYJZPLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O4S/c1-17(2)13-14-25-23(27)22-16-26(31(28,29)19-9-7-6-8-10-19)20-15-18(24(3,4)5)11-12-21(20)30-22/h6-12,15,17,22H,13-14,16H2,1-5H3,(H,25,27).
What are the key properties of 4-(benzenesulfonyl)-6-tert-butyl-N-(3-methylbutyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
4-(benzenesulfonyl)-6-tert-butyl-N-(3-methylbutyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 444.60 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)-6-tert-butyl-N-(3-methylbutyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 53096571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).