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

C33H33F2N3O2S — CID 67196842

IUPAC2-fluoro-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-N-[2-(4-methylphenyl)ethyl]benzenesulfonamide
SMILESCc1ccc(CCN(C[C@H]2CCC3=C2[C@@H](C)C2=CNN(c4ccc(F)cc4)C2=C3)S(=O)(=O)c2ccccc2F)cc1
InChIInChI=1S/C33H33F2N3O2S/c1-22-7-9-24(10-8-22)17-18-37(41(39,40)32-6-4-3-5-30(32)35)21-26-12-11-25-19-31-29(23(2)33(25)26)20-36-38(31)28-15-13-27(34)14-16-28/h3-10,13-16,19-20,23,26,36H,11-12,17-18,21H2,1-2H3/t23-,26+/m0/s1
InChIKeyBAPBSZPHKOTQCV-JYFHCDHNSA-N
MW573.71 g/mol
LogP6.66
Rot. Bonds8

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

2-fluoro-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-N-[2-(4-methylphenyl)ethyl]benzenesulfonamide (PubChem CID 67196842) 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-[2-(4-methylphenyl)ethyl]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-[2-(4-methylphenyl)ethyl]benzenesulfonamide
PubChem CID67196842
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-[2-(4-methylphenyl)ethyl]benzenesulfonamide
SMILESCc1ccc(CCN(C[C@H]2CCC3=C2[C@@H](C)C2=CNN(c4ccc(F)cc4)C2=C3)S(=O)(=O)c2ccccc2F)cc1
InChIInChI=1S/C33H33F2N3O2S/c1-22-7-9-24(10-8-22)17-18-37(41(39,40)32-6-4-3-5-30(32)35)21-26-12-11-25-19-31-29(23(2)33(25)26)20-36-38(31)28-15-13-27(34)14-16-28/h3-10,13-16,19-20,23,26,36H,11-12,17-18,21H2,1-2H3/t23-,26+/m0/s1
InChIKeyBAPBSZPHKOTQCV-JYFHCDHNSA-N
XLogP6.66
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.71
LogP ≤ 56.66
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-[2-(4-methylphenyl)ethyl]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-[2-(4-methylphenyl)ethyl]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-[2-(4-methylphenyl)ethyl]benzenesulfonamide (CID 67196842) is 2-fluoro-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-N-[2-(4-methylphenyl)ethyl]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-[2-(4-methylphenyl)ethyl]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-[2-(4-methylphenyl)ethyl]benzenesulfonamide is Cc1ccc(CCN(C[C@H]2CCC3=C2[C@@H](C)C2=CNN(c4ccc(F)cc4)C2=C3)S(=O)(=O)c2ccccc2F)cc1.
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-[2-(4-methylphenyl)ethyl]benzenesulfonamide?
The InChIKey is BAPBSZPHKOTQCV-JYFHCDHNSA-N. The full InChI is InChI=1S/C33H33F2N3O2S/c1-22-7-9-24(10-8-22)17-18-37(41(39,40)32-6-4-3-5-30(32)35)21-26-12-11-25-19-31-29(23(2)33(25)26)20-36-38(31)28-15-13-27(34)14-16-28/h3-10,13-16,19-20,23,26,36H,11-12,17-18,21H2,1-2H3/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-[2-(4-methylphenyl)ethyl]benzenesulfonamide?
2-fluoro-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-N-[2-(4-methylphenyl)ethyl]benzenesulfonamide has a molecular weight of 573.71 g/mol, XLogP of 6.66, 8 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-[2-(4-methylphenyl)ethyl]benzenesulfonamide is sourced from PubChem (CID 67196842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).