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

C22H26N2O4S — CID 95080197

IUPAC(2S)-4-(benzenesulfonyl)-6-tert-butyl-N-prop-2-enyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESC=CCNC(=O)[C@@H]1CN(S(=O)(=O)c2ccccc2)c2cc(C(C)(C)C)ccc2O1
InChIInChI=1S/C22H26N2O4S/c1-5-13-23-21(25)20-15-24(29(26,27)17-9-7-6-8-10-17)18-14-16(22(2,3)4)11-12-19(18)28-20/h5-12,14,20H,1,13,15H2,2-4H3,(H,23,25)/t20-/m0/s1
InChIKeyQZOOYHQOHZBYKP-FQEVSTJZSA-N
MW414.53 g/mol
LogP3.24
Rot. Bonds5

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

(2S)-4-(benzenesulfonyl)-6-tert-butyl-N-prop-2-enyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 95080197) has the molecular formula C22H26N2O4S and a molecular weight of 414.53 g/mol. Its IUPAC name is (2S)-4-(benzenesulfonyl)-6-tert-butyl-N-prop-2-enyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-4-(benzenesulfonyl)-6-tert-butyl-N-prop-2-enyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID95080197
Molecular FormulaC22H26N2O4S
Molecular Weight414.53 g/mol
Exact Mass414.16
IUPAC Name(2S)-4-(benzenesulfonyl)-6-tert-butyl-N-prop-2-enyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESC=CCNC(=O)[C@@H]1CN(S(=O)(=O)c2ccccc2)c2cc(C(C)(C)C)ccc2O1
InChIInChI=1S/C22H26N2O4S/c1-5-13-23-21(25)20-15-24(29(26,27)17-9-7-6-8-10-17)18-14-16(22(2,3)4)11-12-19(18)28-20/h5-12,14,20H,1,13,15H2,2-4H3,(H,23,25)/t20-/m0/s1
InChIKeyQZOOYHQOHZBYKP-FQEVSTJZSA-N
XLogP3.24
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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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
(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-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 92732746
(2R)-4-(benzenesulfonyl)-6-tert-butyl-N-(4-ethylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080248
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-N-(4-propan-2-ylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080230
(2R)-4-(benzenesulfonyl)-6-tert-butyl-N-(3,4-dimethylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080226
(2S)-4-(benzenesulfonyl)-6-tert-butyl-N-(3,4-dimethylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080225
(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
(2R)-7-methyl-4-(4-methylphenyl)sulfonyl-N-prop-2-enyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080537

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(benzenesulfonyl)-6-tert-butyl-N-prop-2-enyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2S)-4-(benzenesulfonyl)-6-tert-butyl-N-prop-2-enyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 95080197) is (2S)-4-(benzenesulfonyl)-6-tert-butyl-N-prop-2-enyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2S)-4-(benzenesulfonyl)-6-tert-butyl-N-prop-2-enyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2S)-4-(benzenesulfonyl)-6-tert-butyl-N-prop-2-enyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is C=CCNC(=O)[C@@H]1CN(S(=O)(=O)c2ccccc2)c2cc(C(C)(C)C)ccc2O1.
What is the InChIKey of (2S)-4-(benzenesulfonyl)-6-tert-butyl-N-prop-2-enyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is QZOOYHQOHZBYKP-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H26N2O4S/c1-5-13-23-21(25)20-15-24(29(26,27)17-9-7-6-8-10-17)18-14-16(22(2,3)4)11-12-19(18)28-20/h5-12,14,20H,1,13,15H2,2-4H3,(H,23,25)/t20-/m0/s1.
What are the key properties of (2S)-4-(benzenesulfonyl)-6-tert-butyl-N-prop-2-enyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2S)-4-(benzenesulfonyl)-6-tert-butyl-N-prop-2-enyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 414.53 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(benzenesulfonyl)-6-tert-butyl-N-prop-2-enyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 95080197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).