4-(4-fluoro-3-methoxyphenyl)sulfonyl-6-(3-methoxyphenyl)-2,3-dihydro-1,4-benzoxazine

C22H20FNO5S — CID 145207689

IUPAC4-(4-fluoro-3-methoxyphenyl)sulfonyl-6-(3-methoxyphenyl)-2,3-dihydro-1,4-benzoxazine
SMILESCOc1cccc(-c2ccc3c(c2)N(S(=O)(=O)c2ccc(F)c(OC)c2)CCO3)c1
InChIInChI=1S/C22H20FNO5S/c1-27-17-5-3-4-15(12-17)16-6-9-21-20(13-16)24(10-11-29-21)30(25,26)18-7-8-19(23)22(14-18)28-2/h3-9,12-14H,10-11H2,1-2H3
InChIKeyATWMOJRENJEQMO-UHFFFAOYSA-N
MW429.47 g/mol
LogP4.10
Rot. Bonds5

About 4-(4-fluoro-3-methoxyphenyl)sulfonyl-6-(3-methoxyphenyl)-2,3-dihydro-1,4-benzoxazine

4-(4-fluoro-3-methoxyphenyl)sulfonyl-6-(3-methoxyphenyl)-2,3-dihydro-1,4-benzoxazine (PubChem CID 145207689) has the molecular formula C22H20FNO5S and a molecular weight of 429.47 g/mol. Its IUPAC name is 4-(4-fluoro-3-methoxyphenyl)sulfonyl-6-(3-methoxyphenyl)-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name4-(4-fluoro-3-methoxyphenyl)sulfonyl-6-(3-methoxyphenyl)-2,3-dihydro-1,4-benzoxazine
PubChem CID145207689
Molecular FormulaC22H20FNO5S
Molecular Weight429.47 g/mol
Exact Mass429.10
IUPAC Name4-(4-fluoro-3-methoxyphenyl)sulfonyl-6-(3-methoxyphenyl)-2,3-dihydro-1,4-benzoxazine
SMILESCOc1cccc(-c2ccc3c(c2)N(S(=O)(=O)c2ccc(F)c(OC)c2)CCO3)c1
InChIInChI=1S/C22H20FNO5S/c1-27-17-5-3-4-15(12-17)16-6-9-21-20(13-16)24(10-11-29-21)30(25,26)18-7-8-19(23)22(14-18)28-2/h3-9,12-14H,10-11H2,1-2H3
InChIKeyATWMOJRENJEQMO-UHFFFAOYSA-N
XLogP4.10
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(4-fluoro-3-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine
CID 144958257
4-[4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]benzonitrile
CID 52934704
6-(3,4-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine
CID 145207509
(1,1,1-trifluoro-3,3-dimethylbutan-2-yl) N-[4-(4-fluoro-3-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 144873389
6-(2,5-difluoro-3-methoxyphenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine
CID 145207531
6-fluoro-4-(4-fluoro-3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine
CID 110639369
6-(3-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine
CID 145207651
6-[3-(difluoromethoxy)-5-fluorophenyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine
CID 167285770
5-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)-2-methoxyaniline
CID 71493050
4-methoxy-N,N-dimethyl-6-[4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]pyridin-2-amine
CID 166991181
6-(2-chloro-3,5-difluorophenyl)-4-[3-(difluoromethoxy)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine
CID 166991403
4-(3-chlorophenyl)sulfonyl-6-fluoro-2,3-dihydro-1,4-benzoxazine
CID 110639406

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluoro-3-methoxyphenyl)sulfonyl-6-(3-methoxyphenyl)-2,3-dihydro-1,4-benzoxazine?
The IUPAC name of 4-(4-fluoro-3-methoxyphenyl)sulfonyl-6-(3-methoxyphenyl)-2,3-dihydro-1,4-benzoxazine (CID 145207689) is 4-(4-fluoro-3-methoxyphenyl)sulfonyl-6-(3-methoxyphenyl)-2,3-dihydro-1,4-benzoxazine.
What is the SMILES notation for 4-(4-fluoro-3-methoxyphenyl)sulfonyl-6-(3-methoxyphenyl)-2,3-dihydro-1,4-benzoxazine?
The canonical SMILES for 4-(4-fluoro-3-methoxyphenyl)sulfonyl-6-(3-methoxyphenyl)-2,3-dihydro-1,4-benzoxazine is COc1cccc(-c2ccc3c(c2)N(S(=O)(=O)c2ccc(F)c(OC)c2)CCO3)c1.
What is the InChIKey of 4-(4-fluoro-3-methoxyphenyl)sulfonyl-6-(3-methoxyphenyl)-2,3-dihydro-1,4-benzoxazine?
The InChIKey is ATWMOJRENJEQMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FNO5S/c1-27-17-5-3-4-15(12-17)16-6-9-21-20(13-16)24(10-11-29-21)30(25,26)18-7-8-19(23)22(14-18)28-2/h3-9,12-14H,10-11H2,1-2H3.
What are the key properties of 4-(4-fluoro-3-methoxyphenyl)sulfonyl-6-(3-methoxyphenyl)-2,3-dihydro-1,4-benzoxazine?
4-(4-fluoro-3-methoxyphenyl)sulfonyl-6-(3-methoxyphenyl)-2,3-dihydro-1,4-benzoxazine has a molecular weight of 429.47 g/mol, XLogP of 4.10, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluoro-3-methoxyphenyl)sulfonyl-6-(3-methoxyphenyl)-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 145207689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).