2-fluoro-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]-N-[2-(2-hydroxyphenyl)ethyl]benzenesulfonamide

C32H31F2N3O3S — CID 67200381

IUPAC2-fluoro-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]-N-[2-(2-hydroxyphenyl)ethyl]benzenesulfonamide
SMILESC[C@@H]1C2=C(CC[C@@H]2CN(CCc2ccccc2O)S(=O)(=O)c2ccccc2F)Cc2c1cnn2-c1ccc(F)cc1
InChIInChI=1S/C32H31F2N3O3S/c1-21-27-19-35-37(26-14-12-25(33)13-15-26)29(27)18-23-10-11-24(32(21)23)20-36(17-16-22-6-2-4-8-30(22)38)41(39,40)31-9-5-3-7-28(31)34/h2-9,12-15,19,21,24,38H,10-11,16-18,20H2,1H3/t21-,24+/m0/s1
InChIKeyAWRIUIUOQVEYAK-XUZZJYLKSA-N
MW575.68 g/mol
LogP6.16
Rot. Bonds8

About 2-fluoro-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]-N-[2-(2-hydroxyphenyl)ethyl]benzenesulfonamide

2-fluoro-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]-N-[2-(2-hydroxyphenyl)ethyl]benzenesulfonamide (PubChem CID 67200381) has the molecular formula C32H31F2N3O3S and a molecular weight of 575.68 g/mol. Its IUPAC name is 2-fluoro-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]-N-[2-(2-hydroxyphenyl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name2-fluoro-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]-N-[2-(2-hydroxyphenyl)ethyl]benzenesulfonamide
PubChem CID67200381
Molecular FormulaC32H31F2N3O3S
Molecular Weight575.68 g/mol
Exact Mass575.21
IUPAC Name2-fluoro-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]-N-[2-(2-hydroxyphenyl)ethyl]benzenesulfonamide
SMILESC[C@@H]1C2=C(CC[C@@H]2CN(CCc2ccccc2O)S(=O)(=O)c2ccccc2F)Cc2c1cnn2-c1ccc(F)cc1
InChIInChI=1S/C32H31F2N3O3S/c1-21-27-19-35-37(26-14-12-25(33)13-15-26)29(27)18-23-10-11-24(32(21)23)20-36(17-16-22-6-2-4-8-30(22)38)41(39,40)31-9-5-3-7-28(31)34/h2-9,12-15,19,21,24,38H,10-11,16-18,20H2,1H3/t21-,24+/m0/s1
InChIKeyAWRIUIUOQVEYAK-XUZZJYLKSA-N
XLogP6.16
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.68
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-fluoro-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]-N-[2-(2-hydroxyphenyl)ethyl]benzenesulfonamide with MolForge

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Related Compounds

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CID 145967467
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CID 177375300
CID 135656488
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CID 163234078
CID 163234078
CID 100831323
CID 100831323
CID 19041284
CID 19041284
CID 19041336
CID 19041336
CID 19041379
CID 19041379
CID 19041425
CID 19041425
CID 19041498
CID 19041498
CID 58242843
CID 58242843

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]-N-[2-(2-hydroxyphenyl)ethyl]benzenesulfonamide?
The IUPAC name of 2-fluoro-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]-N-[2-(2-hydroxyphenyl)ethyl]benzenesulfonamide (CID 67200381) is 2-fluoro-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]-N-[2-(2-hydroxyphenyl)ethyl]benzenesulfonamide.
What is the SMILES notation for 2-fluoro-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]-N-[2-(2-hydroxyphenyl)ethyl]benzenesulfonamide?
The canonical SMILES for 2-fluoro-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]-N-[2-(2-hydroxyphenyl)ethyl]benzenesulfonamide is C[C@@H]1C2=C(CC[C@@H]2CN(CCc2ccccc2O)S(=O)(=O)c2ccccc2F)Cc2c1cnn2-c1ccc(F)cc1.
What is the InChIKey of 2-fluoro-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]-N-[2-(2-hydroxyphenyl)ethyl]benzenesulfonamide?
The InChIKey is AWRIUIUOQVEYAK-XUZZJYLKSA-N. The full InChI is InChI=1S/C32H31F2N3O3S/c1-21-27-19-35-37(26-14-12-25(33)13-15-26)29(27)18-23-10-11-24(32(21)23)20-36(17-16-22-6-2-4-8-30(22)38)41(39,40)31-9-5-3-7-28(31)34/h2-9,12-15,19,21,24,38H,10-11,16-18,20H2,1H3/t21-,24+/m0/s1.
What are the key properties of 2-fluoro-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]-N-[2-(2-hydroxyphenyl)ethyl]benzenesulfonamide?
2-fluoro-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]-N-[2-(2-hydroxyphenyl)ethyl]benzenesulfonamide has a molecular weight of 575.68 g/mol, XLogP of 6.16, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]-N-[2-(2-hydroxyphenyl)ethyl]benzenesulfonamide is sourced from PubChem (CID 67200381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).