4-acetyl-N-[3,5-bis(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-6-sulfonamide

C18H14F6N2O4S — CID 22519421

IUPAC4-acetyl-N-[3,5-bis(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-6-sulfonamide
SMILESCC(=O)N1CCOc2ccc(S(=O)(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc21
InChIInChI=1S/C18H14F6N2O4S/c1-10(27)26-4-5-30-16-3-2-14(9-15(16)26)31(28,29)25-13-7-11(17(19,20)21)6-12(8-13)18(22,23)24/h2-3,6-9,25H,4-5H2,1H3
InChIKeyQYAYMEWTZBEMSP-UHFFFAOYSA-N
MW468.38 g/mol
LogP4.27
Rot. Bonds3

About 4-acetyl-N-[3,5-bis(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-6-sulfonamide

4-acetyl-N-[3,5-bis(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-6-sulfonamide (PubChem CID 22519421) has the molecular formula C18H14F6N2O4S and a molecular weight of 468.38 g/mol. Its IUPAC name is 4-acetyl-N-[3,5-bis(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-6-sulfonamide.

Molecular Properties

Compound Name4-acetyl-N-[3,5-bis(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-6-sulfonamide
PubChem CID22519421
Molecular FormulaC18H14F6N2O4S
Molecular Weight468.38 g/mol
Exact Mass468.06
IUPAC Name4-acetyl-N-[3,5-bis(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-6-sulfonamide
SMILESCC(=O)N1CCOc2ccc(S(=O)(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc21
InChIInChI=1S/C18H14F6N2O4S/c1-10(27)26-4-5-30-16-3-2-14(9-15(16)26)31(28,29)25-13-7-11(17(19,20)21)6-12(8-13)18(22,23)24/h2-3,6-9,25H,4-5H2,1H3
InChIKeyQYAYMEWTZBEMSP-UHFFFAOYSA-N
XLogP4.27
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.38
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-acetyl-N-(3,5-dimethoxyphenyl)-2,3-dihydro-1,4-benzoxazine-6-sulfonamide
CID 22519354
4-acetyl-N-(4-propan-2-ylphenyl)-2,3-dihydro-1,4-benzoxazine-6-sulfonamide
CID 22519416
N-[3-[(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonylamino]phenyl]acetamide
CID 110650548
1-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 97226753
4-acetyl-N-(4-propan-2-yloxyphenyl)-2,3-dihydro-1,4-benzoxazine-6-sulfonamide
CID 110650367
4-acetyl-2,3-dihydro-1,4-benzoxazine-6-sulfonyl chloride
CID 25219434
4-acetyl-N-(3-chloro-2-methylphenyl)-2,3-dihydro-1,4-benzoxazine-6-sulfonamide
CID 22519383
4-acetyl-N-(2-ethyl-6-methylphenyl)-2,3-dihydro-1,4-benzoxazine-6-sulfonamide
CID 22519411
N-(4-acetyl-2,3-dihydro-1,4-benzoxazin-7-yl)-4-fluorobenzenesulfonamide
CID 110639956
N-(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)methanesulfonamide
CID 110412787
1-(6-morpholin-4-ylsulfonyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
CID 110647609
4-acetyl-N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzoxazine-6-sulfonamide
CID 22519424

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-[3,5-bis(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-6-sulfonamide?
The IUPAC name of 4-acetyl-N-[3,5-bis(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-6-sulfonamide (CID 22519421) is 4-acetyl-N-[3,5-bis(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-6-sulfonamide.
What is the SMILES notation for 4-acetyl-N-[3,5-bis(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-6-sulfonamide?
The canonical SMILES for 4-acetyl-N-[3,5-bis(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-6-sulfonamide is CC(=O)N1CCOc2ccc(S(=O)(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc21.
What is the InChIKey of 4-acetyl-N-[3,5-bis(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-6-sulfonamide?
The InChIKey is QYAYMEWTZBEMSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F6N2O4S/c1-10(27)26-4-5-30-16-3-2-14(9-15(16)26)31(28,29)25-13-7-11(17(19,20)21)6-12(8-13)18(22,23)24/h2-3,6-9,25H,4-5H2,1H3.
What are the key properties of 4-acetyl-N-[3,5-bis(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-6-sulfonamide?
4-acetyl-N-[3,5-bis(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-6-sulfonamide has a molecular weight of 468.38 g/mol, XLogP of 4.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-[3,5-bis(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-6-sulfonamide is sourced from PubChem (CID 22519421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).