3-fluoro-N-[(1S,3R)-3-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]benzenesulfonamide

C25H23FN6O4S2 — CID 118481246

IUPAC3-fluoro-N-[(1S,3R)-3-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)n2ccc3c2ncc2nnc([C@@H]4CC[C@H](NS(=O)(=O)c5cccc(F)c5)C4)n23)cc1
InChIInChI=1S/C25H23FN6O4S2/c1-16-5-9-20(10-6-16)38(35,36)31-12-11-22-25(31)27-15-23-28-29-24(32(22)23)17-7-8-19(13-17)30-37(33,34)21-4-2-3-18(26)14-21/h2-6,9-12,14-15,17,19,30H,7-8,13H2,1H3/t17-,19+/m1/s1
InChIKeyBAQALZHLEGQOPU-MJGOQNOKSA-N
MW554.63 g/mol
LogP3.38
Rot. Bonds6

About 3-fluoro-N-[(1S,3R)-3-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]benzenesulfonamide

3-fluoro-N-[(1S,3R)-3-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]benzenesulfonamide (PubChem CID 118481246) has the molecular formula C25H23FN6O4S2 and a molecular weight of 554.63 g/mol. Its IUPAC name is 3-fluoro-N-[(1S,3R)-3-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]benzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-N-[(1S,3R)-3-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]benzenesulfonamide
PubChem CID118481246
Molecular FormulaC25H23FN6O4S2
Molecular Weight554.63 g/mol
Exact Mass554.12
IUPAC Name3-fluoro-N-[(1S,3R)-3-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)n2ccc3c2ncc2nnc([C@@H]4CC[C@H](NS(=O)(=O)c5cccc(F)c5)C4)n23)cc1
InChIInChI=1S/C25H23FN6O4S2/c1-16-5-9-20(10-6-16)38(35,36)31-12-11-22-25(31)27-15-23-28-29-24(32(22)23)17-7-8-19(13-17)30-37(33,34)21-4-2-3-18(26)14-21/h2-6,9-12,14-15,17,19,30H,7-8,13H2,1H3/t17-,19+/m1/s1
InChIKeyBAQALZHLEGQOPU-MJGOQNOKSA-N
XLogP3.38
TPSA128.32 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.63
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-fluoro-N-[(1S,3R)-3-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[(1S,3R)-3-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]benzenesulfonamide?
The IUPAC name of 3-fluoro-N-[(1S,3R)-3-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]benzenesulfonamide (CID 118481246) is 3-fluoro-N-[(1S,3R)-3-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]benzenesulfonamide.
What is the SMILES notation for 3-fluoro-N-[(1S,3R)-3-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]benzenesulfonamide?
The canonical SMILES for 3-fluoro-N-[(1S,3R)-3-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)n2ccc3c2ncc2nnc([C@@H]4CC[C@H](NS(=O)(=O)c5cccc(F)c5)C4)n23)cc1.
What is the InChIKey of 3-fluoro-N-[(1S,3R)-3-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]benzenesulfonamide?
The InChIKey is BAQALZHLEGQOPU-MJGOQNOKSA-N. The full InChI is InChI=1S/C25H23FN6O4S2/c1-16-5-9-20(10-6-16)38(35,36)31-12-11-22-25(31)27-15-23-28-29-24(32(22)23)17-7-8-19(13-17)30-37(33,34)21-4-2-3-18(26)14-21/h2-6,9-12,14-15,17,19,30H,7-8,13H2,1H3/t17-,19+/m1/s1.
What are the key properties of 3-fluoro-N-[(1S,3R)-3-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]benzenesulfonamide?
3-fluoro-N-[(1S,3R)-3-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]benzenesulfonamide has a molecular weight of 554.63 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[(1S,3R)-3-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]benzenesulfonamide is sourced from PubChem (CID 118481246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).