2-fluoro-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-N-(3-phenylpropyl)benzenesulfonamide

C33H33F2N3O2S — CID 67199303

IUPAC2-fluoro-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-N-(3-phenylpropyl)benzenesulfonamide
SMILESC[C@H]1C2=CNN(c3ccc(F)cc3)C2=CC2=C1[C@@H](CN(CCCc1ccccc1)S(=O)(=O)c1ccccc1F)CC2
InChIInChI=1S/C33H33F2N3O2S/c1-23-29-21-36-38(28-17-15-27(34)16-18-28)31(29)20-25-13-14-26(33(23)25)22-37(19-7-10-24-8-3-2-4-9-24)41(39,40)32-12-6-5-11-30(32)35/h2-6,8-9,11-12,15-18,20-21,23,26,36H,7,10,13-14,19,22H2,1H3/t23-,26+/m0/s1
InChIKeyPPRSIGMHXMJGLS-JYFHCDHNSA-N
MW573.71 g/mol
LogP6.74
Rot. Bonds9

About 2-fluoro-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-N-(3-phenylpropyl)benzenesulfonamide

2-fluoro-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-N-(3-phenylpropyl)benzenesulfonamide (PubChem CID 67199303) has the molecular formula C33H33F2N3O2S and a molecular weight of 573.71 g/mol. Its IUPAC name is 2-fluoro-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-N-(3-phenylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name2-fluoro-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-N-(3-phenylpropyl)benzenesulfonamide
PubChem CID67199303
Molecular FormulaC33H33F2N3O2S
Molecular Weight573.71 g/mol
Exact Mass573.23
IUPAC Name2-fluoro-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-N-(3-phenylpropyl)benzenesulfonamide
SMILESC[C@H]1C2=CNN(c3ccc(F)cc3)C2=CC2=C1[C@@H](CN(CCCc1ccccc1)S(=O)(=O)c1ccccc1F)CC2
InChIInChI=1S/C33H33F2N3O2S/c1-23-29-21-36-38(28-17-15-27(34)16-18-28)31(29)20-25-13-14-26(33(23)25)22-37(19-7-10-24-8-3-2-4-9-24)41(39,40)32-12-6-5-11-30(32)35/h2-6,8-9,11-12,15-18,20-21,23,26,36H,7,10,13-14,19,22H2,1H3/t23-,26+/m0/s1
InChIKeyPPRSIGMHXMJGLS-JYFHCDHNSA-N
XLogP6.74
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.71
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-fluoro-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-N-(3-phenylpropyl)benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-N-(3-phenylpropyl)benzenesulfonamide?
The IUPAC name of 2-fluoro-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-N-(3-phenylpropyl)benzenesulfonamide (CID 67199303) is 2-fluoro-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-N-(3-phenylpropyl)benzenesulfonamide.
What is the SMILES notation for 2-fluoro-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-N-(3-phenylpropyl)benzenesulfonamide?
The canonical SMILES for 2-fluoro-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-N-(3-phenylpropyl)benzenesulfonamide is C[C@H]1C2=CNN(c3ccc(F)cc3)C2=CC2=C1[C@@H](CN(CCCc1ccccc1)S(=O)(=O)c1ccccc1F)CC2.
What is the InChIKey of 2-fluoro-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-N-(3-phenylpropyl)benzenesulfonamide?
The InChIKey is PPRSIGMHXMJGLS-JYFHCDHNSA-N. The full InChI is InChI=1S/C33H33F2N3O2S/c1-23-29-21-36-38(28-17-15-27(34)16-18-28)31(29)20-25-13-14-26(33(23)25)22-37(19-7-10-24-8-3-2-4-9-24)41(39,40)32-12-6-5-11-30(32)35/h2-6,8-9,11-12,15-18,20-21,23,26,36H,7,10,13-14,19,22H2,1H3/t23-,26+/m0/s1.
What are the key properties of 2-fluoro-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-N-(3-phenylpropyl)benzenesulfonamide?
2-fluoro-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-N-(3-phenylpropyl)benzenesulfonamide has a molecular weight of 573.71 g/mol, XLogP of 6.74, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-N-(3-phenylpropyl)benzenesulfonamide is sourced from PubChem (CID 67199303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).