N-[4-[2-[[(2R)-2-pyridin-3-ylpropyl]amino]ethyl]phenyl]-4-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzenesulfonamide

C32H29F3N4O2S2 — CID 162604369

IUPACN-[4-[2-[[(2R)-2-pyridin-3-ylpropyl]amino]ethyl]phenyl]-4-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzenesulfonamide
SMILESC[C@@H](CNCCc1ccc(NS(=O)(=O)c2ccc(-c3nc(-c4ccc(C(F)(F)F)cc4)cs3)cc2)cc1)c1cccnc1
InChIInChI=1S/C32H29F3N4O2S2/c1-22(26-3-2-17-36-20-26)19-37-18-16-23-4-12-28(13-5-23)39-43(40,41)29-14-8-25(9-15-29)31-38-30(21-42-31)24-6-10-27(11-7-24)32(33,34)35/h2-15,17,20-22,37,39H,16,18-19H2,1H3/t22-/m0/s1
InChIKeyCGKJJXBBEXFJGA-QFIPXVFZSA-N
MW622.74 g/mol
LogP7.63
Rot. Bonds11

About N-[4-[2-[[(2R)-2-pyridin-3-ylpropyl]amino]ethyl]phenyl]-4-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzenesulfonamide

N-[4-[2-[[(2R)-2-pyridin-3-ylpropyl]amino]ethyl]phenyl]-4-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzenesulfonamide (PubChem CID 162604369) has the molecular formula C32H29F3N4O2S2 and a molecular weight of 622.74 g/mol. Its IUPAC name is N-[4-[2-[[(2R)-2-pyridin-3-ylpropyl]amino]ethyl]phenyl]-4-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[4-[2-[[(2R)-2-pyridin-3-ylpropyl]amino]ethyl]phenyl]-4-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzenesulfonamide
PubChem CID162604369
Molecular FormulaC32H29F3N4O2S2
Molecular Weight622.74 g/mol
Exact Mass622.17
IUPAC NameN-[4-[2-[[(2R)-2-pyridin-3-ylpropyl]amino]ethyl]phenyl]-4-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzenesulfonamide
SMILESC[C@@H](CNCCc1ccc(NS(=O)(=O)c2ccc(-c3nc(-c4ccc(C(F)(F)F)cc4)cs3)cc2)cc1)c1cccnc1
InChIInChI=1S/C32H29F3N4O2S2/c1-22(26-3-2-17-36-20-26)19-37-18-16-23-4-12-28(13-5-23)39-43(40,41)29-14-8-25(9-15-29)31-38-30(21-42-31)24-6-10-27(11-7-24)32(33,34)35/h2-15,17,20-22,37,39H,16,18-19H2,1H3/t22-/m0/s1
InChIKeyCGKJJXBBEXFJGA-QFIPXVFZSA-N
XLogP7.63
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.74
LogP ≤ 57.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[5-[difluoro(phenyl)methyl]-1,2,4-oxadiazol-3-yl]-N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]benzenesulfonamide
CID 19351453
N-[4-[[(2R,5R)-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]phenyl]-4-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzenesulfonamide
CID 53326197
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
(1R)-1-pyridin-3-yl-2-[2-[4-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]phenoxy]ethylamino]ethanol
CID 10116979
N-[3-(2-phenyl-1,3-thiazol-4-yl)phenyl]-4-(trifluoromethyl)benzenesulfonamide
CID 122286129
N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]-4-[5-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]benzenesulfonamide
CID 19351495
4-(5-anilino-1,2,4-oxadiazol-3-yl)-N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]benzenesulfonamide
CID 19351389
4-(2-heptyl-1,3-oxazol-4-yl)-N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]benzenesulfonamide
CID 19420495
N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]-4-(2-pentyl-1,3-thiazol-5-yl)benzenesulfonamide
CID 19420610
4-tert-butyl-N-[4-[2-[[(2S)-2-hydroxy-3-pyridin-3-yloxypropyl]amino]ethyl]phenyl]benzenesulfonamide
CID 59879609
N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]-4-[5-(2-naphthalen-1-yloxypropan-2-yl)-1,2,4-oxadiazol-3-yl]benzenesulfonamide
CID 70271628
4-[3-[(3,4-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzenesulfonamide
CID 15483880

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[[(2R)-2-pyridin-3-ylpropyl]amino]ethyl]phenyl]-4-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzenesulfonamide?
The IUPAC name of N-[4-[2-[[(2R)-2-pyridin-3-ylpropyl]amino]ethyl]phenyl]-4-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzenesulfonamide (CID 162604369) is N-[4-[2-[[(2R)-2-pyridin-3-ylpropyl]amino]ethyl]phenyl]-4-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzenesulfonamide.
What is the SMILES notation for N-[4-[2-[[(2R)-2-pyridin-3-ylpropyl]amino]ethyl]phenyl]-4-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzenesulfonamide?
The canonical SMILES for N-[4-[2-[[(2R)-2-pyridin-3-ylpropyl]amino]ethyl]phenyl]-4-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzenesulfonamide is C[C@@H](CNCCc1ccc(NS(=O)(=O)c2ccc(-c3nc(-c4ccc(C(F)(F)F)cc4)cs3)cc2)cc1)c1cccnc1.
What is the InChIKey of N-[4-[2-[[(2R)-2-pyridin-3-ylpropyl]amino]ethyl]phenyl]-4-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzenesulfonamide?
The InChIKey is CGKJJXBBEXFJGA-QFIPXVFZSA-N. The full InChI is InChI=1S/C32H29F3N4O2S2/c1-22(26-3-2-17-36-20-26)19-37-18-16-23-4-12-28(13-5-23)39-43(40,41)29-14-8-25(9-15-29)31-38-30(21-42-31)24-6-10-27(11-7-24)32(33,34)35/h2-15,17,20-22,37,39H,16,18-19H2,1H3/t22-/m0/s1.
What are the key properties of N-[4-[2-[[(2R)-2-pyridin-3-ylpropyl]amino]ethyl]phenyl]-4-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzenesulfonamide?
N-[4-[2-[[(2R)-2-pyridin-3-ylpropyl]amino]ethyl]phenyl]-4-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzenesulfonamide has a molecular weight of 622.74 g/mol, XLogP of 7.63, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[[(2R)-2-pyridin-3-ylpropyl]amino]ethyl]phenyl]-4-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzenesulfonamide is sourced from PubChem (CID 162604369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).