4-acetyl-N-[3-(5-fluoro-1H-indol-2-yl)phenyl]-6-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide

C25H22FN3O4S — CID 46375056

IUPAC4-acetyl-N-[3-(5-fluoro-1H-indol-2-yl)phenyl]-6-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
SMILESCC(=O)N1CCOc2cc(S(=O)(=O)Nc3cccc(-c4cc5cc(F)ccc5[nH]4)c3)c(C)cc21
InChIInChI=1S/C25H22FN3O4S/c1-15-10-23-24(33-9-8-29(23)16(2)30)14-25(15)34(31,32)28-20-5-3-4-17(12-20)22-13-18-11-19(26)6-7-21(18)27-22/h3-7,10-14,27-28H,8-9H2,1-2H3
InChIKeyKFAXRIQHPQZEEL-UHFFFAOYSA-N
MW479.53 g/mol
LogP4.83
Rot. Bonds4

About 4-acetyl-N-[3-(5-fluoro-1H-indol-2-yl)phenyl]-6-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide

4-acetyl-N-[3-(5-fluoro-1H-indol-2-yl)phenyl]-6-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide (PubChem CID 46375056) has the molecular formula C25H22FN3O4S and a molecular weight of 479.53 g/mol. Its IUPAC name is 4-acetyl-N-[3-(5-fluoro-1H-indol-2-yl)phenyl]-6-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide.

Molecular Properties

Compound Name4-acetyl-N-[3-(5-fluoro-1H-indol-2-yl)phenyl]-6-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
PubChem CID46375056
Molecular FormulaC25H22FN3O4S
Molecular Weight479.53 g/mol
Exact Mass479.13
IUPAC Name4-acetyl-N-[3-(5-fluoro-1H-indol-2-yl)phenyl]-6-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
SMILESCC(=O)N1CCOc2cc(S(=O)(=O)Nc3cccc(-c4cc5cc(F)ccc5[nH]4)c3)c(C)cc21
InChIInChI=1S/C25H22FN3O4S/c1-15-10-23-24(33-9-8-29(23)16(2)30)14-25(15)34(31,32)28-20-5-3-4-17(12-20)22-13-18-11-19(26)6-7-21(18)27-22/h3-7,10-14,27-28H,8-9H2,1-2H3
InChIKeyKFAXRIQHPQZEEL-UHFFFAOYSA-N
XLogP4.83
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.53
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-acetyl-N-[3-(5-fluoro-1H-indol-2-yl)phenyl]-6-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide with MolForge

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Related Compounds

5-fluoro-N-[3-(5-fluoro-1H-indol-2-yl)phenyl]-2-methylbenzenesulfonamide
CID 46375065
4-acetyl-N-(4-bromo-3-methylphenyl)-6-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
CID 22550733
N-[3-(5-fluoro-1H-indol-2-yl)phenyl]-4-methylbenzenesulfonamide
CID 46375053
4-acetyl-6-chloro-N-(3-methylsulfanylphenyl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
CID 22550910
N-(4-acetyl-2,3-dihydro-1,4-benzoxazin-7-yl)-4-fluorobenzenesulfonamide
CID 110639956
N-(3-fluorophenyl)-7-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 110758953
4-acetyl-N-[3-(1H-indol-2-yl)phenyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide
CID 46375037
ethyl 3-[(4-acetyl-6-chloro-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonylamino]benzoate
CID 22550884
N-[3-[(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonylamino]phenyl]acetamide
CID 110650548
N-[3-(5-fluoro-1H-indol-2-yl)phenyl]butanamide
CID 46375026
4-acetyl-N-(3,5-dimethoxyphenyl)-2,3-dihydro-1,4-benzoxazine-6-sulfonamide
CID 22519354
4-acetyl-N-[3,5-bis(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-6-sulfonamide
CID 22519421

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-[3-(5-fluoro-1H-indol-2-yl)phenyl]-6-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide?
The IUPAC name of 4-acetyl-N-[3-(5-fluoro-1H-indol-2-yl)phenyl]-6-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide (CID 46375056) is 4-acetyl-N-[3-(5-fluoro-1H-indol-2-yl)phenyl]-6-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide.
What is the SMILES notation for 4-acetyl-N-[3-(5-fluoro-1H-indol-2-yl)phenyl]-6-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide?
The canonical SMILES for 4-acetyl-N-[3-(5-fluoro-1H-indol-2-yl)phenyl]-6-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide is CC(=O)N1CCOc2cc(S(=O)(=O)Nc3cccc(-c4cc5cc(F)ccc5[nH]4)c3)c(C)cc21.
What is the InChIKey of 4-acetyl-N-[3-(5-fluoro-1H-indol-2-yl)phenyl]-6-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide?
The InChIKey is KFAXRIQHPQZEEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O4S/c1-15-10-23-24(33-9-8-29(23)16(2)30)14-25(15)34(31,32)28-20-5-3-4-17(12-20)22-13-18-11-19(26)6-7-21(18)27-22/h3-7,10-14,27-28H,8-9H2,1-2H3.
What are the key properties of 4-acetyl-N-[3-(5-fluoro-1H-indol-2-yl)phenyl]-6-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide?
4-acetyl-N-[3-(5-fluoro-1H-indol-2-yl)phenyl]-6-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide has a molecular weight of 479.53 g/mol, XLogP of 4.83, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-[3-(5-fluoro-1H-indol-2-yl)phenyl]-6-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide is sourced from PubChem (CID 46375056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).