3-fluoro-N-[2-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)-2-oxoethyl]benzenesulfonamide

C18H18FN5O3S — CID 90628214

IUPAC3-fluoro-N-[2-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)-2-oxoethyl]benzenesulfonamide
SMILESCc1cc2ncc3c(n2n1)CCN(C(=O)CNS(=O)(=O)c1cccc(F)c1)C3
InChIInChI=1S/C18H18FN5O3S/c1-12-7-17-20-9-13-11-23(6-5-16(13)24(17)22-12)18(25)10-21-28(26,27)15-4-2-3-14(19)8-15/h2-4,7-9,21H,5-6,10-11H2,1H3
InChIKeyCYYPZWPBCSUESP-UHFFFAOYSA-N
MW403.44 g/mol
LogP1.04
Rot. Bonds4

About 3-fluoro-N-[2-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)-2-oxoethyl]benzenesulfonamide

3-fluoro-N-[2-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)-2-oxoethyl]benzenesulfonamide (PubChem CID 90628214) has the molecular formula C18H18FN5O3S and a molecular weight of 403.44 g/mol. Its IUPAC name is 3-fluoro-N-[2-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)-2-oxoethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-N-[2-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)-2-oxoethyl]benzenesulfonamide
PubChem CID90628214
Molecular FormulaC18H18FN5O3S
Molecular Weight403.44 g/mol
Exact Mass403.11
IUPAC Name3-fluoro-N-[2-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)-2-oxoethyl]benzenesulfonamide
SMILESCc1cc2ncc3c(n2n1)CCN(C(=O)CNS(=O)(=O)c1cccc(F)c1)C3
InChIInChI=1S/C18H18FN5O3S/c1-12-7-17-20-9-13-11-23(6-5-16(13)24(17)22-12)18(25)10-21-28(26,27)15-4-2-3-14(19)8-15/h2-4,7-9,21H,5-6,10-11H2,1H3
InChIKeyCYYPZWPBCSUESP-UHFFFAOYSA-N
XLogP1.04
TPSA96.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-fluoro-N-[2-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)-2-oxoethyl]benzenesulfonamide with MolForge

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Related Compounds

2,5-dimethyl-N-[2-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)-2-oxoethyl]benzenesulfonamide
CID 90628205
1-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)butan-1-one
CID 90628278
3-(3-fluoro-4-methylphenyl)-1-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)propan-1-one
CID 90628257
2-[4-(4-fluorophenyl)pyrazol-1-yl]-1-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)ethanone
CID 90628273
3-[2-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)-2-oxoethyl]quinazolin-4-one
CID 73168966
N-(2,3-dimethoxyphenyl)-4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-11-carboxamide
CID 90628412
cyclopentyl-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)methanone
CID 90628304
1-adamantyl-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)methanone
CID 90628173
11-(3-methoxyphenyl)sulfonyl-4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene
CID 90628428
N-[2-(4-cyclopropylidenepiperidin-1-yl)-2-oxoethyl]-3-methylbenzenesulfonamide
CID 121186921
(4-butoxyphenyl)-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)methanone
CID 90628189
3-(3-bromo-4-methoxyphenyl)-1-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)propan-1-one
CID 73168938

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[2-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)-2-oxoethyl]benzenesulfonamide?
The IUPAC name of 3-fluoro-N-[2-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)-2-oxoethyl]benzenesulfonamide (CID 90628214) is 3-fluoro-N-[2-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)-2-oxoethyl]benzenesulfonamide.
What is the SMILES notation for 3-fluoro-N-[2-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)-2-oxoethyl]benzenesulfonamide?
The canonical SMILES for 3-fluoro-N-[2-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)-2-oxoethyl]benzenesulfonamide is Cc1cc2ncc3c(n2n1)CCN(C(=O)CNS(=O)(=O)c1cccc(F)c1)C3.
What is the InChIKey of 3-fluoro-N-[2-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)-2-oxoethyl]benzenesulfonamide?
The InChIKey is CYYPZWPBCSUESP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN5O3S/c1-12-7-17-20-9-13-11-23(6-5-16(13)24(17)22-12)18(25)10-21-28(26,27)15-4-2-3-14(19)8-15/h2-4,7-9,21H,5-6,10-11H2,1H3.
What are the key properties of 3-fluoro-N-[2-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)-2-oxoethyl]benzenesulfonamide?
3-fluoro-N-[2-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)-2-oxoethyl]benzenesulfonamide has a molecular weight of 403.44 g/mol, XLogP of 1.04, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[2-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)-2-oxoethyl]benzenesulfonamide is sourced from PubChem (CID 90628214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).