4-(2-fluoro-5-methylphenyl)-N-(1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide

C18H16FN3O3S2 — CID 71711909

IUPAC4-(2-fluoro-5-methylphenyl)-N-(1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
SMILESCc1ccc(F)c(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc32)c1
InChIInChI=1S/C18H16FN3O3S2/c1-12-2-4-14(19)16(10-12)22-7-8-25-17-11-13(3-5-15(17)22)27(23,24)21-18-20-6-9-26-18/h2-6,9-11H,7-8H2,1H3,(H,20,21)
InChIKeyONOCEJCKMCHONY-UHFFFAOYSA-N
MW405.48 g/mol
LogP3.92
Rot. Bonds4

About 4-(2-fluoro-5-methylphenyl)-N-(1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide

4-(2-fluoro-5-methylphenyl)-N-(1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide (PubChem CID 71711909) has the molecular formula C18H16FN3O3S2 and a molecular weight of 405.48 g/mol. Its IUPAC name is 4-(2-fluoro-5-methylphenyl)-N-(1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide.

Molecular Properties

Compound Name4-(2-fluoro-5-methylphenyl)-N-(1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
PubChem CID71711909
Molecular FormulaC18H16FN3O3S2
Molecular Weight405.48 g/mol
Exact Mass405.06
IUPAC Name4-(2-fluoro-5-methylphenyl)-N-(1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
SMILESCc1ccc(F)c(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc32)c1
InChIInChI=1S/C18H16FN3O3S2/c1-12-2-4-14(19)16(10-12)22-7-8-25-17-11-13(3-5-15(17)22)27(23,24)21-18-20-6-9-26-18/h2-6,9-11H,7-8H2,1H3,(H,20,21)
InChIKeyONOCEJCKMCHONY-UHFFFAOYSA-N
XLogP3.92
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoro-5-methylphenyl)-N-(1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide?
The IUPAC name of 4-(2-fluoro-5-methylphenyl)-N-(1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide (CID 71711909) is 4-(2-fluoro-5-methylphenyl)-N-(1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide.
What is the SMILES notation for 4-(2-fluoro-5-methylphenyl)-N-(1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide?
The canonical SMILES for 4-(2-fluoro-5-methylphenyl)-N-(1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide is Cc1ccc(F)c(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc32)c1.
What is the InChIKey of 4-(2-fluoro-5-methylphenyl)-N-(1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide?
The InChIKey is ONOCEJCKMCHONY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3O3S2/c1-12-2-4-14(19)16(10-12)22-7-8-25-17-11-13(3-5-15(17)22)27(23,24)21-18-20-6-9-26-18/h2-6,9-11H,7-8H2,1H3,(H,20,21).
What are the key properties of 4-(2-fluoro-5-methylphenyl)-N-(1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide?
4-(2-fluoro-5-methylphenyl)-N-(1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide has a molecular weight of 405.48 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoro-5-methylphenyl)-N-(1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide is sourced from PubChem (CID 71711909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).