3-cyano-4-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

C26H22FN7O4S2 — CID 118481447

IUPAC3-cyano-4-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)c5ccc(F)c(C#N)c5)C4)n23)cc1
InChIInChI=1S/C26H22FN7O4S2/c1-16-2-6-20(7-3-16)40(37,38)33-11-10-23-26(33)29-15-24-30-31-25(34(23)24)17-4-5-19(12-17)32-39(35,36)21-8-9-22(27)18(13-21)14-28/h2-3,6-11,13,15,17,19,32H,4-5,12H2,1H3/t17-,19+/m1/s1
InChIKeyRQJWAUPAZRLKFB-MJGOQNOKSA-N
MW579.64 g/mol
LogP3.25
Rot. Bonds6

About 3-cyano-4-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-cyano-4-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 118481447) has the molecular formula C26H22FN7O4S2 and a molecular weight of 579.64 g/mol. Its IUPAC name is 3-cyano-4-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-cyano-4-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 CID118481447
Molecular FormulaC26H22FN7O4S2
Molecular Weight579.64 g/mol
Exact Mass579.12
IUPAC Name3-cyano-4-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)c5ccc(F)c(C#N)c5)C4)n23)cc1
InChIInChI=1S/C26H22FN7O4S2/c1-16-2-6-20(7-3-16)40(37,38)33-11-10-23-26(33)29-15-24-30-31-25(34(23)24)17-4-5-19(12-17)32-39(35,36)21-8-9-22(27)18(13-21)14-28/h2-3,6-11,13,15,17,19,32H,4-5,12H2,1H3/t17-,19+/m1/s1
InChIKeyRQJWAUPAZRLKFB-MJGOQNOKSA-N
XLogP3.25
TPSA152.11 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.64
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 3-cyano-4-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-cyano-4-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-cyano-4-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 118481447) is 3-cyano-4-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-cyano-4-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-cyano-4-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)c5ccc(F)c(C#N)c5)C4)n23)cc1.
What is the InChIKey of 3-cyano-4-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 RQJWAUPAZRLKFB-MJGOQNOKSA-N. The full InChI is InChI=1S/C26H22FN7O4S2/c1-16-2-6-20(7-3-16)40(37,38)33-11-10-23-26(33)29-15-24-30-31-25(34(23)24)17-4-5-19(12-17)32-39(35,36)21-8-9-22(27)18(13-21)14-28/h2-3,6-11,13,15,17,19,32H,4-5,12H2,1H3/t17-,19+/m1/s1.
What are the key properties of 3-cyano-4-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-cyano-4-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 579.64 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-4-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 118481447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).