N-[4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]phenyl]-4-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzenesulfonamide

C35H31F3N2O3S2 — CID 58126670

IUPACN-[4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]phenyl]-4-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)C2)cc1)c1ccc(-c2nc(-c3ccc(C(F)(F)F)cc3)cs2)cc1
InChIInChI=1S/C35H31F3N2O3S2/c36-35(37,38)29-14-10-25(11-15-29)32-22-44-34(39-32)27-12-18-31(19-13-27)45(42,43)40-30-16-7-23(8-17-30)20-24-6-9-28(21-24)33(41)26-4-2-1-3-5-26/h1-5,7-8,10-19,22,24,28,33,40-41H,6,9,20-21H2/t24-,28-,33+/m0/s1
InChIKeyJIJIBMWMCXVQTM-NILQEDIESA-N
MW648.77 g/mol
LogP8.99
Rot. Bonds9

About N-[4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]phenyl]-4-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzenesulfonamide

N-[4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]phenyl]-4-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzenesulfonamide (PubChem CID 58126670) has the molecular formula C35H31F3N2O3S2 and a molecular weight of 648.77 g/mol. Its IUPAC name is N-[4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]phenyl]-4-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]phenyl]-4-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzenesulfonamide
PubChem CID58126670
Molecular FormulaC35H31F3N2O3S2
Molecular Weight648.77 g/mol
Exact Mass648.17
IUPAC NameN-[4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]phenyl]-4-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)C2)cc1)c1ccc(-c2nc(-c3ccc(C(F)(F)F)cc3)cs2)cc1
InChIInChI=1S/C35H31F3N2O3S2/c36-35(37,38)29-14-10-25(11-15-29)32-22-44-34(39-32)27-12-18-31(19-13-27)45(42,43)40-30-16-7-23(8-17-30)20-24-6-9-28(21-24)33(41)26-4-2-1-3-5-26/h1-5,7-8,10-19,22,24,28,33,40-41H,6,9,20-21H2/t24-,28-,33+/m0/s1
InChIKeyJIJIBMWMCXVQTM-NILQEDIESA-N
XLogP8.99
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.77
LogP ≤ 58.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]phenyl]-4-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]phenyl]-4-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzenesulfonamide?
The IUPAC name of N-[4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]phenyl]-4-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzenesulfonamide (CID 58126670) is N-[4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]phenyl]-4-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzenesulfonamide.
What is the SMILES notation for N-[4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]phenyl]-4-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzenesulfonamide?
The canonical SMILES for N-[4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]phenyl]-4-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzenesulfonamide is O=S(=O)(Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)C2)cc1)c1ccc(-c2nc(-c3ccc(C(F)(F)F)cc3)cs2)cc1.
What is the InChIKey of N-[4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]phenyl]-4-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzenesulfonamide?
The InChIKey is JIJIBMWMCXVQTM-NILQEDIESA-N. The full InChI is InChI=1S/C35H31F3N2O3S2/c36-35(37,38)29-14-10-25(11-15-29)32-22-44-34(39-32)27-12-18-31(19-13-27)45(42,43)40-30-16-7-23(8-17-30)20-24-6-9-28(21-24)33(41)26-4-2-1-3-5-26/h1-5,7-8,10-19,22,24,28,33,40-41H,6,9,20-21H2/t24-,28-,33+/m0/s1.
What are the key properties of N-[4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]phenyl]-4-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzenesulfonamide?
N-[4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]phenyl]-4-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzenesulfonamide has a molecular weight of 648.77 g/mol, XLogP of 8.99, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]phenyl]-4-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzenesulfonamide is sourced from PubChem (CID 58126670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).