6-(3-chloro-5-cyanophenyl)-4,4-dimethyl-1,2-dihydro-3,1-benzoxazine-2-sulfonic acid

C17H15ClN2O4S — CID 151550529

IUPAC6-(3-chloro-5-cyanophenyl)-4,4-dimethyl-1,2-dihydro-3,1-benzoxazine-2-sulfonic acid
SMILESCC1(C)OC(S(=O)(=O)O)Nc2ccc(-c3cc(Cl)cc(C#N)c3)cc21
InChIInChI=1S/C17H15ClN2O4S/c1-17(2)14-8-11(12-5-10(9-19)6-13(18)7-12)3-4-15(14)20-16(24-17)25(21,22)23/h3-8,16,20H,1-2H3,(H,21,22,23)
InChIKeyQAJRTWHXXCROBA-UHFFFAOYSA-N
MW378.84 g/mol
LogP3.73
Rot. Bonds2

About 6-(3-chloro-5-cyanophenyl)-4,4-dimethyl-1,2-dihydro-3,1-benzoxazine-2-sulfonic acid

6-(3-chloro-5-cyanophenyl)-4,4-dimethyl-1,2-dihydro-3,1-benzoxazine-2-sulfonic acid (PubChem CID 151550529) has the molecular formula C17H15ClN2O4S and a molecular weight of 378.84 g/mol. Its IUPAC name is 6-(3-chloro-5-cyanophenyl)-4,4-dimethyl-1,2-dihydro-3,1-benzoxazine-2-sulfonic acid.

Molecular Properties

Compound Name6-(3-chloro-5-cyanophenyl)-4,4-dimethyl-1,2-dihydro-3,1-benzoxazine-2-sulfonic acid
PubChem CID151550529
Molecular FormulaC17H15ClN2O4S
Molecular Weight378.84 g/mol
Exact Mass378.04
IUPAC Name6-(3-chloro-5-cyanophenyl)-4,4-dimethyl-1,2-dihydro-3,1-benzoxazine-2-sulfonic acid
SMILESCC1(C)OC(S(=O)(=O)O)Nc2ccc(-c3cc(Cl)cc(C#N)c3)cc21
InChIInChI=1S/C17H15ClN2O4S/c1-17(2)14-8-11(12-5-10(9-19)6-13(18)7-12)3-4-15(14)20-16(24-17)25(21,22)23/h3-8,16,20H,1-2H3,(H,21,22,23)
InChIKeyQAJRTWHXXCROBA-UHFFFAOYSA-N
XLogP3.73
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.84
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

6-(3-cyano-5-fluorophenyl)-4,4-dimethyl-1,2-dihydro-3,1-benzoxazine-2-sulfonic acid
CID 150637759
3-fluoro-5-[2,4,4-tris(methylamino)-1,2-dihydro-3,1-benzoxazin-6-yl]benzonitrile
CID 174369020
3-chloro-5-(4-propan-2-ylphenyl)benzonitrile
CID 172993830
3-chloro-5-(3-chloro-4-fluorophenyl)benzonitrile
CID 172993860
3-chloro-5-(3,4-dimethoxyphenyl)benzonitrile
CID 172993862
5-(4-chlorophenyl)benzene-1,3-dicarbonitrile
CID 142726083
3-chloro-5-(4-methoxyphenyl)benzonitrile
CID 172993824
1-tert-butyl-5-(2,4,4-trimethyl-1,2-dihydro-3,1-benzoxazin-6-yl)pyrrole-2-carbonitrile
CID 141028612
3-[2'-amino-2-(2,2-dimethyloxan-4-yl)-1'-methyl-5'-oxospiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]-5-chlorobenzonitrile
CID 58424038
3-(4,4-dimethyl-2-oxo-1H-3,1-benzoxazin-6-yl)-5-fluorobenzonitrile;ethane;(E)-N-methylprop-1-en-1-amine
CID 143131707
CID 91574227
CID 91574227
3-(3-aminophenyl)-5-chlorobenzonitrile
CID 172993816

Frequently Asked Questions

What is the IUPAC name of 6-(3-chloro-5-cyanophenyl)-4,4-dimethyl-1,2-dihydro-3,1-benzoxazine-2-sulfonic acid?
The IUPAC name of 6-(3-chloro-5-cyanophenyl)-4,4-dimethyl-1,2-dihydro-3,1-benzoxazine-2-sulfonic acid (CID 151550529) is 6-(3-chloro-5-cyanophenyl)-4,4-dimethyl-1,2-dihydro-3,1-benzoxazine-2-sulfonic acid.
What is the SMILES notation for 6-(3-chloro-5-cyanophenyl)-4,4-dimethyl-1,2-dihydro-3,1-benzoxazine-2-sulfonic acid?
The canonical SMILES for 6-(3-chloro-5-cyanophenyl)-4,4-dimethyl-1,2-dihydro-3,1-benzoxazine-2-sulfonic acid is CC1(C)OC(S(=O)(=O)O)Nc2ccc(-c3cc(Cl)cc(C#N)c3)cc21.
What is the InChIKey of 6-(3-chloro-5-cyanophenyl)-4,4-dimethyl-1,2-dihydro-3,1-benzoxazine-2-sulfonic acid?
The InChIKey is QAJRTWHXXCROBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O4S/c1-17(2)14-8-11(12-5-10(9-19)6-13(18)7-12)3-4-15(14)20-16(24-17)25(21,22)23/h3-8,16,20H,1-2H3,(H,21,22,23).
What are the key properties of 6-(3-chloro-5-cyanophenyl)-4,4-dimethyl-1,2-dihydro-3,1-benzoxazine-2-sulfonic acid?
6-(3-chloro-5-cyanophenyl)-4,4-dimethyl-1,2-dihydro-3,1-benzoxazine-2-sulfonic acid has a molecular weight of 378.84 g/mol, XLogP of 3.73, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chloro-5-cyanophenyl)-4,4-dimethyl-1,2-dihydro-3,1-benzoxazine-2-sulfonic acid is sourced from PubChem (CID 151550529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).