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

C27H26ClF4N3O3S — CID 67199857

IUPAC2-chloro-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-N-(2-hydroxyethyl)-5-(trifluoromethyl)benzenesulfonamide
SMILESC[C@H]1C2=CNN(c3ccc(F)cc3)C2=CC2=C1[C@@H](CN(CCO)S(=O)(=O)c1cc(C(F)(F)F)ccc1Cl)CC2
InChIInChI=1S/C27H26ClF4N3O3S/c1-16-22-14-33-35(21-7-5-20(29)6-8-21)24(22)12-17-2-3-18(26(16)17)15-34(10-11-36)39(37,38)25-13-19(27(30,31)32)4-9-23(25)28/h4-9,12-14,16,18,33,36H,2-3,10-11,15H2,1H3/t16-,18+/m0/s1
InChIKeyCRUQEKXCEIBIRO-FUHWJXTLSA-N
MW584.04 g/mol
LogP5.63
Rot. Bonds7

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

2-chloro-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-N-(2-hydroxyethyl)-5-(trifluoromethyl)benzenesulfonamide (PubChem CID 67199857) has the molecular formula C27H26ClF4N3O3S and a molecular weight of 584.04 g/mol. Its IUPAC name is 2-chloro-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-N-(2-hydroxyethyl)-5-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-N-(2-hydroxyethyl)-5-(trifluoromethyl)benzenesulfonamide
PubChem CID67199857
Molecular FormulaC27H26ClF4N3O3S
Molecular Weight584.04 g/mol
Exact Mass583.13
IUPAC Name2-chloro-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-N-(2-hydroxyethyl)-5-(trifluoromethyl)benzenesulfonamide
SMILESC[C@H]1C2=CNN(c3ccc(F)cc3)C2=CC2=C1[C@@H](CN(CCO)S(=O)(=O)c1cc(C(F)(F)F)ccc1Cl)CC2
InChIInChI=1S/C27H26ClF4N3O3S/c1-16-22-14-33-35(21-7-5-20(29)6-8-21)24(22)12-17-2-3-18(26(16)17)15-34(10-11-36)39(37,38)25-13-19(27(30,31)32)4-9-23(25)28/h4-9,12-14,16,18,33,36H,2-3,10-11,15H2,1H3/t16-,18+/m0/s1
InChIKeyCRUQEKXCEIBIRO-FUHWJXTLSA-N
XLogP5.63
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.04
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-N-(2-hydroxyethyl)-2-(trifluoromethyl)benzenesulfonamide
CID 67197530
N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-N-(2-hydroxyethyl)-4-phenoxybenzenesulfonamide
CID 67197957
2,2,2-trifluoro-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-N-[(2S)-2-hydroxypropyl]ethanesulfonamide
CID 67198950
N-(3,3-difluoro-2-hydroxypropyl)-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-sulfonamide
CID 87306612
2-chloro-N-(2-hydroxyethyl)-N-pentyl-5-(trifluoromethyl)benzenesulfonamide
CID 74229500
2-chloro-N-(cyclopropylmethyl)-N-propyl-5-(trifluoromethyl)benzenesulfonamide
CID 55353365
2-cyclohexyl-N-[1-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]pentan-2-yl]acetamide
CID 68758237
N-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]-3-phenylpropanamide
CID 68793510
2-chloro-5-fluoro-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 107483813
2-chloro-N-[2-(diethylamino)ethyl]-N-ethyl-5-(trifluoromethyl)benzenesulfonamide
CID 3528675
1-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]-3-[(4-methoxyphenyl)methyl]urea
CID 68789760
2-chloro-N-(1-hydroxy-2-methylpropan-2-yl)-N-methyl-5-(trifluoromethyl)benzenesulfonamide
CID 115902653

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-N-(2-hydroxyethyl)-5-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 2-chloro-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-N-(2-hydroxyethyl)-5-(trifluoromethyl)benzenesulfonamide (CID 67199857) is 2-chloro-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-N-(2-hydroxyethyl)-5-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 2-chloro-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-N-(2-hydroxyethyl)-5-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 2-chloro-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-N-(2-hydroxyethyl)-5-(trifluoromethyl)benzenesulfonamide is C[C@H]1C2=CNN(c3ccc(F)cc3)C2=CC2=C1[C@@H](CN(CCO)S(=O)(=O)c1cc(C(F)(F)F)ccc1Cl)CC2.
What is the InChIKey of 2-chloro-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-N-(2-hydroxyethyl)-5-(trifluoromethyl)benzenesulfonamide?
The InChIKey is CRUQEKXCEIBIRO-FUHWJXTLSA-N. The full InChI is InChI=1S/C27H26ClF4N3O3S/c1-16-22-14-33-35(21-7-5-20(29)6-8-21)24(22)12-17-2-3-18(26(16)17)15-34(10-11-36)39(37,38)25-13-19(27(30,31)32)4-9-23(25)28/h4-9,12-14,16,18,33,36H,2-3,10-11,15H2,1H3/t16-,18+/m0/s1.
What are the key properties of 2-chloro-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-N-(2-hydroxyethyl)-5-(trifluoromethyl)benzenesulfonamide?
2-chloro-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-N-(2-hydroxyethyl)-5-(trifluoromethyl)benzenesulfonamide has a molecular weight of 584.04 g/mol, XLogP of 5.63, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-N-(2-hydroxyethyl)-5-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 67199857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).