4-[[(2R)-4-[methyl(2-pentoxyethyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfanyl)benzenethiol

C25H35F3N2OS3 — CID 167194484

IUPAC4-[[(2R)-4-[methyl(2-pentoxyethyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfanyl)benzenethiol
SMILESCCCCCOCCN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S)cc1SC(F)(F)F
InChIInChI=1S/C25H35F3N2OS3/c1-3-4-8-16-31-17-15-30(2)14-13-20(19-33-22-9-6-5-7-10-22)29-23-12-11-21(32)18-24(23)34-25(26,27)28/h5-7,9-12,18,20,29,32H,3-4,8,13-17,19H2,1-2H3/t20-/m1/s1
InChIKeyPQDDYIRMZSFZKE-HXUWFJFHSA-N
MW532.76 g/mol
LogP7.69
Rot. Bonds16

About 4-[[(2R)-4-[methyl(2-pentoxyethyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfanyl)benzenethiol

4-[[(2R)-4-[methyl(2-pentoxyethyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfanyl)benzenethiol (PubChem CID 167194484) has the molecular formula C25H35F3N2OS3 and a molecular weight of 532.76 g/mol. Its IUPAC name is 4-[[(2R)-4-[methyl(2-pentoxyethyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfanyl)benzenethiol.

Molecular Properties

Compound Name4-[[(2R)-4-[methyl(2-pentoxyethyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfanyl)benzenethiol
PubChem CID167194484
Molecular FormulaC25H35F3N2OS3
Molecular Weight532.76 g/mol
Exact Mass532.19
IUPAC Name4-[[(2R)-4-[methyl(2-pentoxyethyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfanyl)benzenethiol
SMILESCCCCCOCCN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S)cc1SC(F)(F)F
InChIInChI=1S/C25H35F3N2OS3/c1-3-4-8-16-31-17-15-30(2)14-13-20(19-33-22-9-6-5-7-10-22)29-23-12-11-21(32)18-24(23)34-25(26,27)28/h5-7,9-12,18,20,29,32H,3-4,8,13-17,19H2,1-2H3/t20-/m1/s1
InChIKeyPQDDYIRMZSFZKE-HXUWFJFHSA-N
XLogP7.69
TPSA24.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.76
LogP ≤ 57.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 4-[[(2R)-4-[methyl(2-pentoxyethyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfanyl)benzenethiol with MolForge

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Related Compounds

4-[[(1R)-3-(4-Morpholinyl)-1-[(phenylthio)methyl]propyl]amino]-3-[(trifluoromethyl)sulfonyl]benzenesulfonamide
CID 25058454
S-[4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]thiohydroxylamine
CID 178102203
4-[[(2R)-4-[(3R)-3-ethylmorpholin-4-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide
CID 58080177
4-[[(2R)-4-[(3S)-3-ethylmorpholin-4-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide
CID 58080200
O-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfanyloxyhydroxylamine
CID 59224807
4-((R)-4-((S)-3-((diethylamino)methyl)morpholino)-1-(phenylthio)butan-2-ylamino)-3-(trifluoromethylsulfonyl)benzenesulfonamide
CID 66723492
4-[[4-[3-(Diethylaminomethyl)morpholin-4-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide
CID 66723493
4-[[(1R)-3-(4-Morpholinyl)-1-[(phenylthio)methyl]propyl]amino]-3-trifluoromethylsulfonyl-benzenesulfonamide
CID 66723667
4-[[(2R)-4-[(2R)-2-(diethylaminomethyl)morpholin-4-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide
CID 66723675
4-[[(2R)-4-[(2S)-2-(diethylaminomethyl)morpholin-4-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide
CID 66723676
4-[[4-[2-(Diethylaminomethyl)morpholin-4-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide
CID 66723677
4-((2R)-4-(2-((diethylamino)methyl)morpholino)-1-(phenylthio)butan-2-ylamino)-3-(trifluoromethylsulfonyl)benzenesulfonamide
CID 66723879

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-4-[methyl(2-pentoxyethyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfanyl)benzenethiol?
The IUPAC name of 4-[[(2R)-4-[methyl(2-pentoxyethyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfanyl)benzenethiol (CID 167194484) is 4-[[(2R)-4-[methyl(2-pentoxyethyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfanyl)benzenethiol.
What is the SMILES notation for 4-[[(2R)-4-[methyl(2-pentoxyethyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfanyl)benzenethiol?
The canonical SMILES for 4-[[(2R)-4-[methyl(2-pentoxyethyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfanyl)benzenethiol is CCCCCOCCN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S)cc1SC(F)(F)F.
What is the InChIKey of 4-[[(2R)-4-[methyl(2-pentoxyethyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfanyl)benzenethiol?
The InChIKey is PQDDYIRMZSFZKE-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H35F3N2OS3/c1-3-4-8-16-31-17-15-30(2)14-13-20(19-33-22-9-6-5-7-10-22)29-23-12-11-21(32)18-24(23)34-25(26,27)28/h5-7,9-12,18,20,29,32H,3-4,8,13-17,19H2,1-2H3/t20-/m1/s1.
What are the key properties of 4-[[(2R)-4-[methyl(2-pentoxyethyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfanyl)benzenethiol?
4-[[(2R)-4-[methyl(2-pentoxyethyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfanyl)benzenethiol has a molecular weight of 532.76 g/mol, XLogP of 7.69, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R)-4-[methyl(2-pentoxyethyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfanyl)benzenethiol is sourced from PubChem (CID 167194484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).