5-chloro-2-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

C25H22ClFN6O4S2 — CID 118481457

IUPAC5-chloro-2-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)c5cc(Cl)ccc5F)C4)n23)cc1
InChIInChI=1S/C25H22ClFN6O4S2/c1-15-2-7-19(8-3-15)39(36,37)32-11-10-21-25(32)28-14-23-29-30-24(33(21)23)16-4-6-18(12-16)31-38(34,35)22-13-17(26)5-9-20(22)27/h2-3,5,7-11,13-14,16,18,31H,4,6,12H2,1H3/t16-,18+/m1/s1
InChIKeyVFEVHFYGYJYJMF-AEFFLSMTSA-N
MW589.07 g/mol
LogP4.03
Rot. Bonds6

About 5-chloro-2-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

5-chloro-2-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 118481457) has the molecular formula C25H22ClFN6O4S2 and a molecular weight of 589.07 g/mol. Its IUPAC name is 5-chloro-2-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 Name5-chloro-2-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 CID118481457
Molecular FormulaC25H22ClFN6O4S2
Molecular Weight589.07 g/mol
Exact Mass588.08
IUPAC Name5-chloro-2-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)c5cc(Cl)ccc5F)C4)n23)cc1
InChIInChI=1S/C25H22ClFN6O4S2/c1-15-2-7-19(8-3-15)39(36,37)32-11-10-21-25(32)28-14-23-29-30-24(33(21)23)16-4-6-18(12-16)31-38(34,35)22-13-17(26)5-9-20(22)27/h2-3,5,7-11,13-14,16,18,31H,4,6,12H2,1H3/t16-,18+/m1/s1
InChIKeyVFEVHFYGYJYJMF-AEFFLSMTSA-N
XLogP4.03
TPSA128.32 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.07
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 5-chloro-2-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-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 5-chloro-2-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 118481457) is 5-chloro-2-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 5-chloro-2-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 5-chloro-2-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)c5cc(Cl)ccc5F)C4)n23)cc1.
What is the InChIKey of 5-chloro-2-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 VFEVHFYGYJYJMF-AEFFLSMTSA-N. The full InChI is InChI=1S/C25H22ClFN6O4S2/c1-15-2-7-19(8-3-15)39(36,37)32-11-10-21-25(32)28-14-23-29-30-24(33(21)23)16-4-6-18(12-16)31-38(34,35)22-13-17(26)5-9-20(22)27/h2-3,5,7-11,13-14,16,18,31H,4,6,12H2,1H3/t16-,18+/m1/s1.
What are the key properties of 5-chloro-2-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?
5-chloro-2-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 589.07 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-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 118481457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).