3-fluoro-4-methyl-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

C26H25FN6O4S2 — CID 118481384

IUPAC3-fluoro-4-methyl-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)c5ccc(C)c(F)c5)C4)n23)cc1
InChIInChI=1S/C26H25FN6O4S2/c1-16-3-8-20(9-4-16)39(36,37)32-12-11-23-26(32)28-15-24-29-30-25(33(23)24)18-6-7-19(13-18)31-38(34,35)21-10-5-17(2)22(27)14-21/h3-5,8-12,14-15,18-19,31H,6-7,13H2,1-2H3/t18-,19+/m1/s1
InChIKeyJYEXEMVOXRQNIC-MOPGFXCFSA-N
MW568.66 g/mol
LogP3.69
Rot. Bonds6

About 3-fluoro-4-methyl-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-4-methyl-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 118481384) has the molecular formula C26H25FN6O4S2 and a molecular weight of 568.66 g/mol. Its IUPAC name is 3-fluoro-4-methyl-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-4-methyl-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 CID118481384
Molecular FormulaC26H25FN6O4S2
Molecular Weight568.66 g/mol
Exact Mass568.14
IUPAC Name3-fluoro-4-methyl-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)c5ccc(C)c(F)c5)C4)n23)cc1
InChIInChI=1S/C26H25FN6O4S2/c1-16-3-8-20(9-4-16)39(36,37)32-12-11-23-26(32)28-15-24-29-30-25(33(23)24)18-6-7-19(13-18)31-38(34,35)21-10-5-17(2)22(27)14-21/h3-5,8-12,14-15,18-19,31H,6-7,13H2,1-2H3/t18-,19+/m1/s1
InChIKeyJYEXEMVOXRQNIC-MOPGFXCFSA-N
XLogP3.69
TPSA128.32 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.66
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-fluoro-4-methyl-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-4-methyl-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-4-methyl-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 118481384) is 3-fluoro-4-methyl-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-4-methyl-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-4-methyl-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)c5ccc(C)c(F)c5)C4)n23)cc1.
What is the InChIKey of 3-fluoro-4-methyl-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 JYEXEMVOXRQNIC-MOPGFXCFSA-N. The full InChI is InChI=1S/C26H25FN6O4S2/c1-16-3-8-20(9-4-16)39(36,37)32-12-11-23-26(32)28-15-24-29-30-25(33(23)24)18-6-7-19(13-18)31-38(34,35)21-10-5-17(2)22(27)14-21/h3-5,8-12,14-15,18-19,31H,6-7,13H2,1-2H3/t18-,19+/m1/s1.
What are the key properties of 3-fluoro-4-methyl-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-4-methyl-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 568.66 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-methyl-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 118481384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).