3,5-difluoro-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

C25H22F2N6O4S2 — CID 118481413

IUPAC3,5-difluoro-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(F)cc(F)c5)C4)n23)cc1
InChIInChI=1S/C25H22F2N6O4S2/c1-15-2-6-20(7-3-15)39(36,37)32-9-8-22-25(32)28-14-23-29-30-24(33(22)23)16-4-5-19(10-16)31-38(34,35)21-12-17(26)11-18(27)13-21/h2-3,6-9,11-14,16,19,31H,4-5,10H2,1H3/t16-,19+/m1/s1
InChIKeyZDVZDHMXBVPZOS-APWZRJJASA-N
MW572.62 g/mol
LogP3.52
Rot. Bonds6

About 3,5-difluoro-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

3,5-difluoro-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 118481413) has the molecular formula C25H22F2N6O4S2 and a molecular weight of 572.62 g/mol. Its IUPAC name is 3,5-difluoro-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 Name3,5-difluoro-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 CID118481413
Molecular FormulaC25H22F2N6O4S2
Molecular Weight572.62 g/mol
Exact Mass572.11
IUPAC Name3,5-difluoro-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(F)cc(F)c5)C4)n23)cc1
InChIInChI=1S/C25H22F2N6O4S2/c1-15-2-6-20(7-3-15)39(36,37)32-9-8-22-25(32)28-14-23-29-30-24(33(22)23)16-4-5-19(10-16)31-38(34,35)21-12-17(26)11-18(27)13-21/h2-3,6-9,11-14,16,19,31H,4-5,10H2,1H3/t16-,19+/m1/s1
InChIKeyZDVZDHMXBVPZOS-APWZRJJASA-N
XLogP3.52
TPSA128.32 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.62
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3,5-difluoro-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 3,5-difluoro-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 3,5-difluoro-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 118481413) is 3,5-difluoro-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 3,5-difluoro-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 3,5-difluoro-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(F)cc(F)c5)C4)n23)cc1.
What is the InChIKey of 3,5-difluoro-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 ZDVZDHMXBVPZOS-APWZRJJASA-N. The full InChI is InChI=1S/C25H22F2N6O4S2/c1-15-2-6-20(7-3-15)39(36,37)32-9-8-22-25(32)28-14-23-29-30-24(33(22)23)16-4-5-19(10-16)31-38(34,35)21-12-17(26)11-18(27)13-21/h2-3,6-9,11-14,16,19,31H,4-5,10H2,1H3/t16-,19+/m1/s1.
What are the key properties of 3,5-difluoro-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?
3,5-difluoro-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 572.62 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-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 118481413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).