N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-N-(2-hydroxyethyl)-2-phenylbenzenesulfonamide

C32H32FN3O3S — CID 67201110

IUPACN-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-N-(2-hydroxyethyl)-2-phenylbenzenesulfonamide
SMILESC[C@H]1C2=CNN(c3ccc(F)cc3)C2=CC2=C1[C@@H](CN(CCO)S(=O)(=O)c1ccccc1-c1ccccc1)CC2
InChIInChI=1S/C32H32FN3O3S/c1-22-29-20-34-36(27-15-13-26(33)14-16-27)30(29)19-24-11-12-25(32(22)24)21-35(17-18-37)40(38,39)31-10-6-5-9-28(31)23-7-3-2-4-8-23/h2-10,13-16,19-20,22,25,34,37H,11-12,17-18,21H2,1H3/t22-,25+/m0/s1
InChIKeyBGJZQVCFTRJLBM-WIOPSUGQSA-N
MW557.69 g/mol
LogP5.62
Rot. Bonds8

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

N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-N-(2-hydroxyethyl)-2-phenylbenzenesulfonamide (PubChem CID 67201110) has the molecular formula C32H32FN3O3S and a molecular weight of 557.69 g/mol. Its IUPAC name is N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-N-(2-hydroxyethyl)-2-phenylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-N-(2-hydroxyethyl)-2-phenylbenzenesulfonamide
PubChem CID67201110
Molecular FormulaC32H32FN3O3S
Molecular Weight557.69 g/mol
Exact Mass557.21
IUPAC NameN-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-N-(2-hydroxyethyl)-2-phenylbenzenesulfonamide
SMILESC[C@H]1C2=CNN(c3ccc(F)cc3)C2=CC2=C1[C@@H](CN(CCO)S(=O)(=O)c1ccccc1-c1ccccc1)CC2
InChIInChI=1S/C32H32FN3O3S/c1-22-29-20-34-36(27-15-13-26(33)14-16-27)30(29)19-24-11-12-25(32(22)24)21-35(17-18-37)40(38,39)31-10-6-5-9-28(31)23-7-3-2-4-8-23/h2-10,13-16,19-20,22,25,34,37H,11-12,17-18,21H2,1H3/t22-,25+/m0/s1
InChIKeyBGJZQVCFTRJLBM-WIOPSUGQSA-N
XLogP5.62
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.69
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-N-(2-hydroxyethyl)-2-phenylbenzenesulfonamide?
The IUPAC name of N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-N-(2-hydroxyethyl)-2-phenylbenzenesulfonamide (CID 67201110) is N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-N-(2-hydroxyethyl)-2-phenylbenzenesulfonamide.
What is the SMILES notation for N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-N-(2-hydroxyethyl)-2-phenylbenzenesulfonamide?
The canonical SMILES for N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-N-(2-hydroxyethyl)-2-phenylbenzenesulfonamide is C[C@H]1C2=CNN(c3ccc(F)cc3)C2=CC2=C1[C@@H](CN(CCO)S(=O)(=O)c1ccccc1-c1ccccc1)CC2.
What is the InChIKey of N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-N-(2-hydroxyethyl)-2-phenylbenzenesulfonamide?
The InChIKey is BGJZQVCFTRJLBM-WIOPSUGQSA-N. The full InChI is InChI=1S/C32H32FN3O3S/c1-22-29-20-34-36(27-15-13-26(33)14-16-27)30(29)19-24-11-12-25(32(22)24)21-35(17-18-37)40(38,39)31-10-6-5-9-28(31)23-7-3-2-4-8-23/h2-10,13-16,19-20,22,25,34,37H,11-12,17-18,21H2,1H3/t22-,25+/m0/s1.
What are the key properties of N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-N-(2-hydroxyethyl)-2-phenylbenzenesulfonamide?
N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-N-(2-hydroxyethyl)-2-phenylbenzenesulfonamide has a molecular weight of 557.69 g/mol, XLogP of 5.62, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-N-(2-hydroxyethyl)-2-phenylbenzenesulfonamide is sourced from PubChem (CID 67201110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).