3-tert-butyl-4-(4-fluorophenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine

C19H22FNO3S — CID 4313744

IUPAC3-tert-butyl-4-(4-fluorophenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine
SMILESCc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)C(C(C)(C)C)CO2
InChIInChI=1S/C19H22FNO3S/c1-13-5-10-17-16(11-13)21(18(12-24-17)19(2,3)4)25(22,23)15-8-6-14(20)7-9-15/h5-11,18H,12H2,1-4H3
InChIKeyOOXXKVVBPSCJHO-UHFFFAOYSA-N
MW363.45 g/mol
LogP4.14
Rot. Bonds2

About 3-tert-butyl-4-(4-fluorophenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine

3-tert-butyl-4-(4-fluorophenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine (PubChem CID 4313744) has the molecular formula C19H22FNO3S and a molecular weight of 363.45 g/mol. Its IUPAC name is 3-tert-butyl-4-(4-fluorophenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name3-tert-butyl-4-(4-fluorophenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine
PubChem CID4313744
Molecular FormulaC19H22FNO3S
Molecular Weight363.45 g/mol
Exact Mass363.13
IUPAC Name3-tert-butyl-4-(4-fluorophenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine
SMILESCc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)C(C(C)(C)C)CO2
InChIInChI=1S/C19H22FNO3S/c1-13-5-10-17-16(11-13)21(18(12-24-17)19(2,3)4)25(22,23)15-8-6-14(20)7-9-15/h5-11,18H,12H2,1-4H3
InChIKeyOOXXKVVBPSCJHO-UHFFFAOYSA-N
XLogP4.14
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.45
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-tert-butyl-4-(4-fluorophenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-4-(4-fluorophenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine?
The IUPAC name of 3-tert-butyl-4-(4-fluorophenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine (CID 4313744) is 3-tert-butyl-4-(4-fluorophenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine.
What is the SMILES notation for 3-tert-butyl-4-(4-fluorophenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine?
The canonical SMILES for 3-tert-butyl-4-(4-fluorophenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine is Cc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)C(C(C)(C)C)CO2.
What is the InChIKey of 3-tert-butyl-4-(4-fluorophenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine?
The InChIKey is OOXXKVVBPSCJHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FNO3S/c1-13-5-10-17-16(11-13)21(18(12-24-17)19(2,3)4)25(22,23)15-8-6-14(20)7-9-15/h5-11,18H,12H2,1-4H3.
What are the key properties of 3-tert-butyl-4-(4-fluorophenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine?
3-tert-butyl-4-(4-fluorophenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine has a molecular weight of 363.45 g/mol, XLogP of 4.14, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-4-(4-fluorophenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 4313744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).