tert-butyl N-[3-(1-hydroxy-2-methylpropyl)-4-(3-methyl-4-methylsulfanylphenoxy)phenyl]sulfonylcarbamate;tert-butyl N-[4-(3-methyl-4-methylsulfanylphenoxy)-3-(2-methylpropanoyl)phenyl]sulfonylcarbamate;4-(3-methyl-4-methylsulfanylphenoxy)-3-(2-methylprop-1-enyl)benzenesulfonamide;4-(3-methyl-4-methylsulfanylphenoxy)-3-(2-methylpropyl)benzenesulfonamide;hydrochloride

C82H105ClN4O18S8 — CID 161062292

IUPACtert-butyl N-[3-(1-hydroxy-2-methylpropyl)-4-(3-methyl-4-methylsulfanylphenoxy)phenyl]sulfonylcarbamate;tert-butyl N-[4-(3-methyl-4-methylsulfanylphenoxy)-3-(2-methylpropanoyl)phenyl]sulfonylcarbamate;4-(3-methyl-4-methylsulfanylphenoxy)-3-(2-methylprop-1-enyl)benzenesulfonamide;4-(3-methyl-4-methylsulfanylphenoxy)-3-(2-methylpropyl)benzenesulfonamide;hydrochloride
SMILESCSc1ccc(Oc2ccc(S(=O)(=O)NC(=O)OC(C)(C)C)cc2C(=O)C(C)C)cc1C.CSc1ccc(Oc2ccc(S(=O)(=O)NC(=O)OC(C)(C)C)cc2C(O)C(C)C)cc1C.CSc1ccc(Oc2ccc(S(N)(=O)=O)cc2C=C(C)C)cc1C.CSc1ccc(Oc2ccc(S(N)(=O)=O)cc2CC(C)C)cc1C.Cl
InChIInChI=1S/C23H31NO6S2.C23H29NO6S2.C18H23NO3S2.C18H21NO3S2.ClH/c2*1-14(2)21(25)18-13-17(32(27,28)24-22(26)30-23(4,5)6)9-10-19(18)29-16-8-11-20(31-7)15(3)12-16;2*1-12(2)9-14-11-16(24(19,20)21)6-7-17(14)22-15-5-8-18(23-4)13(3)10-15;/h8-14,21,25H,1-7H3,(H,24,26);8-14H,1-7H3,(H,24,26);5-8,10-12H,9H2,1-4H3,(H2,19,20,21);5-11H,1-4H3,(H2,19,20,21);1H
InChIKeyUVYFTHNTIZRMMN-UHFFFAOYSA-N
MW1726.74 g/mol
LogP20.33
Rot. Bonds25

About tert-butyl N-[3-(1-hydroxy-2-methylpropyl)-4-(3-methyl-4-methylsulfanylphenoxy)phenyl]sulfonylcarbamate;tert-butyl N-[4-(3-methyl-4-methylsulfanylphenoxy)-3-(2-methylpropanoyl)phenyl]sulfonylcarbamate;4-(3-methyl-4-methylsulfanylphenoxy)-3-(2-methylprop-1-enyl)benzenesulfonamide;4-(3-methyl-4-methylsulfanylphenoxy)-3-(2-methylpropyl)benzenesulfonamide;hydrochloride

tert-butyl N-[3-(1-hydroxy-2-methylpropyl)-4-(3-methyl-4-methylsulfanylphenoxy)phenyl]sulfonylcarbamate;tert-butyl N-[4-(3-methyl-4-methylsulfanylphenoxy)-3-(2-methylpropanoyl)phenyl]sulfonylcarbamate;4-(3-methyl-4-methylsulfanylphenoxy)-3-(2-methylprop-1-enyl)benzenesulfonamide;4-(3-methyl-4-methylsulfanylphenoxy)-3-(2-methylpropyl)benzenesulfonamide;hydrochloride (PubChem CID 161062292) has the molecular formula C82H105ClN4O18S8 and a molecular weight of 1726.74 g/mol. Its IUPAC name is tert-butyl N-[3-(1-hydroxy-2-methylpropyl)-4-(3-methyl-4-methylsulfanylphenoxy)phenyl]sulfonylcarbamate;tert-butyl N-[4-(3-methyl-4-methylsulfanylphenoxy)-3-(2-methylpropanoyl)phenyl]sulfonylcarbamate;4-(3-methyl-4-methylsulfanylphenoxy)-3-(2-methylprop-1-enyl)benzenesulfonamide;4-(3-methyl-4-methylsulfanylphenoxy)-3-(2-methylpropyl)benzenesulfonamide;hydrochloride.

Molecular Properties

Compound Nametert-butyl N-[3-(1-hydroxy-2-methylpropyl)-4-(3-methyl-4-methylsulfanylphenoxy)phenyl]sulfonylcarbamate;tert-butyl N-[4-(3-methyl-4-methylsulfanylphenoxy)-3-(2-methylpropanoyl)phenyl]sulfonylcarbamate;4-(3-methyl-4-methylsulfanylphenoxy)-3-(2-methylprop-1-enyl)benzenesulfonamide;4-(3-methyl-4-methylsulfanylphenoxy)-3-(2-methylpropyl)benzenesulfonamide;hydrochloride
PubChem CID161062292
Molecular FormulaC82H105ClN4O18S8
Molecular Weight1726.74 g/mol
Exact Mass1724.49
IUPAC Nametert-butyl N-[3-(1-hydroxy-2-methylpropyl)-4-(3-methyl-4-methylsulfanylphenoxy)phenyl]sulfonylcarbamate;tert-butyl N-[4-(3-methyl-4-methylsulfanylphenoxy)-3-(2-methylpropanoyl)phenyl]sulfonylcarbamate;4-(3-methyl-4-methylsulfanylphenoxy)-3-(2-methylprop-1-enyl)benzenesulfonamide;4-(3-methyl-4-methylsulfanylphenoxy)-3-(2-methylpropyl)benzenesulfonamide;hydrochloride
SMILESCSc1ccc(Oc2ccc(S(=O)(=O)NC(=O)OC(C)(C)C)cc2C(=O)C(C)C)cc1C.CSc1ccc(Oc2ccc(S(=O)(=O)NC(=O)OC(C)(C)C)cc2C(O)C(C)C)cc1C.CSc1ccc(Oc2ccc(S(N)(=O)=O)cc2C=C(C)C)cc1C.CSc1ccc(Oc2ccc(S(N)(=O)=O)cc2CC(C)C)cc1C.Cl
InChIInChI=1S/C23H31NO6S2.C23H29NO6S2.C18H23NO3S2.C18H21NO3S2.ClH/c2*1-14(2)21(25)18-13-17(32(27,28)24-22(26)30-23(4,5)6)9-10-19(18)29-16-8-11-20(31-7)15(3)12-16;2*1-12(2)9-14-11-16(24(19,20)21)6-7-17(14)22-15-5-8-18(23-4)13(3)10-15;/h8-14,21,25H,1-7H3,(H,24,26);8-14H,1-7H3,(H,24,26);5-8,10-12H,9H2,1-4H3,(H2,19,20,21);5-11H,1-4H3,(H2,19,20,21);1H
InChIKeyUVYFTHNTIZRMMN-UHFFFAOYSA-N
XLogP20.33
TPSA339.48 Ų
H-Bond Donors5
H-Bond Acceptors22
Rotatable Bonds25
Heavy Atoms113
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001726.74
LogP ≤ 520.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1022

Analyze tert-butyl N-[3-(1-hydroxy-2-methylpropyl)-4-(3-methyl-4-methylsulfanylphenoxy)phenyl]sulfonylcarbamate;tert-butyl N-[4-(3-methyl-4-methylsulfanylphenoxy)-3-(2-methylpropanoyl)phenyl]sulfonylcarbamate;4-(3-methyl-4-methylsulfanylphenoxy)-3-(2-methylprop-1-enyl)benzenesulfonamide;4-(3-methyl-4-methylsulfanylphenoxy)-3-(2-methylpropyl)benzenesulfonamide;hydrochloride with MolForge

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Related Compounds

3-[[[(2S)-2-hydroxypropyl]amino]methyl]-4-(3-methyl-4-methylsulfanylphenoxy)benzenesulfonamide
CID 44609220
3-(methoxymethyl)-4-(3-methyl-4-methylsulfanylphenoxy)benzenesulfonamide
CID 44609060
3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-4-(3-methyl-4-methylsulfanylphenoxy)benzenesulfonamide
CID 44609221
4-(3-methyl-4-methylsulfanylphenoxy)-3-(pyrrolidin-1-ylmethyl)benzenesulfonamide
CID 59143904
3-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-4-(3-methyl-4-methylsulfanylphenoxy)benzenesulfonamide
CID 44609848
sodium;diacetyloxyboranyl acetate;hydride;3-[(2-hydroxyethylamino)methyl]-4-(3-methyl-4-methylsulfanylphenoxy)benzenesulfonamide;3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(3-methyl-4-methylsulfanylphenoxy)benzenesulfonamide
CID 159174221
2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]benzoic acid
CID 118136677
4-(3,4-dimethylphenoxy)-3-(methylaminomethyl)benzenesulfonamide
CID 44609064
tert-butyl N-[2,3-dihydroxy-3-(3-sulfamoylphenyl)propyl]carbamate
CID 170832544
tert-butyl N-[3-(2-cyano-3-methyl-4-methylsulfanylanilino)phenyl]sulfonylcarbamate
CID 140546213
3-fluoro-4-(2-methylpropanoyl)benzenesulfonamide
CID 70968674
tert-butyl 2-fluoro-5-sulfamoylbenzoate
CID 65380016

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(1-hydroxy-2-methylpropyl)-4-(3-methyl-4-methylsulfanylphenoxy)phenyl]sulfonylcarbamate;tert-butyl N-[4-(3-methyl-4-methylsulfanylphenoxy)-3-(2-methylpropanoyl)phenyl]sulfonylcarbamate;4-(3-methyl-4-methylsulfanylphenoxy)-3-(2-methylprop-1-enyl)benzenesulfonamide;4-(3-methyl-4-methylsulfanylphenoxy)-3-(2-methylpropyl)benzenesulfonamide;hydrochloride?
The IUPAC name of tert-butyl N-[3-(1-hydroxy-2-methylpropyl)-4-(3-methyl-4-methylsulfanylphenoxy)phenyl]sulfonylcarbamate;tert-butyl N-[4-(3-methyl-4-methylsulfanylphenoxy)-3-(2-methylpropanoyl)phenyl]sulfonylcarbamate;4-(3-methyl-4-methylsulfanylphenoxy)-3-(2-methylprop-1-enyl)benzenesulfonamide;4-(3-methyl-4-methylsulfanylphenoxy)-3-(2-methylpropyl)benzenesulfonamide;hydrochloride (CID 161062292) is tert-butyl N-[3-(1-hydroxy-2-methylpropyl)-4-(3-methyl-4-methylsulfanylphenoxy)phenyl]sulfonylcarbamate;tert-butyl N-[4-(3-methyl-4-methylsulfanylphenoxy)-3-(2-methylpropanoyl)phenyl]sulfonylcarbamate;4-(3-methyl-4-methylsulfanylphenoxy)-3-(2-methylprop-1-enyl)benzenesulfonamide;4-(3-methyl-4-methylsulfanylphenoxy)-3-(2-methylpropyl)benzenesulfonamide;hydrochloride.
What is the SMILES notation for tert-butyl N-[3-(1-hydroxy-2-methylpropyl)-4-(3-methyl-4-methylsulfanylphenoxy)phenyl]sulfonylcarbamate;tert-butyl N-[4-(3-methyl-4-methylsulfanylphenoxy)-3-(2-methylpropanoyl)phenyl]sulfonylcarbamate;4-(3-methyl-4-methylsulfanylphenoxy)-3-(2-methylprop-1-enyl)benzenesulfonamide;4-(3-methyl-4-methylsulfanylphenoxy)-3-(2-methylpropyl)benzenesulfonamide;hydrochloride?
The canonical SMILES for tert-butyl N-[3-(1-hydroxy-2-methylpropyl)-4-(3-methyl-4-methylsulfanylphenoxy)phenyl]sulfonylcarbamate;tert-butyl N-[4-(3-methyl-4-methylsulfanylphenoxy)-3-(2-methylpropanoyl)phenyl]sulfonylcarbamate;4-(3-methyl-4-methylsulfanylphenoxy)-3-(2-methylprop-1-enyl)benzenesulfonamide;4-(3-methyl-4-methylsulfanylphenoxy)-3-(2-methylpropyl)benzenesulfonamide;hydrochloride is CSc1ccc(Oc2ccc(S(=O)(=O)NC(=O)OC(C)(C)C)cc2C(=O)C(C)C)cc1C.CSc1ccc(Oc2ccc(S(=O)(=O)NC(=O)OC(C)(C)C)cc2C(O)C(C)C)cc1C.CSc1ccc(Oc2ccc(S(N)(=O)=O)cc2C=C(C)C)cc1C.CSc1ccc(Oc2ccc(S(N)(=O)=O)cc2CC(C)C)cc1C.Cl.
What is the InChIKey of tert-butyl N-[3-(1-hydroxy-2-methylpropyl)-4-(3-methyl-4-methylsulfanylphenoxy)phenyl]sulfonylcarbamate;tert-butyl N-[4-(3-methyl-4-methylsulfanylphenoxy)-3-(2-methylpropanoyl)phenyl]sulfonylcarbamate;4-(3-methyl-4-methylsulfanylphenoxy)-3-(2-methylprop-1-enyl)benzenesulfonamide;4-(3-methyl-4-methylsulfanylphenoxy)-3-(2-methylpropyl)benzenesulfonamide;hydrochloride?
The InChIKey is UVYFTHNTIZRMMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO6S2.C23H29NO6S2.C18H23NO3S2.C18H21NO3S2.ClH/c2*1-14(2)21(25)18-13-17(32(27,28)24-22(26)30-23(4,5)6)9-10-19(18)29-16-8-11-20(31-7)15(3)12-16;2*1-12(2)9-14-11-16(24(19,20)21)6-7-17(14)22-15-5-8-18(23-4)13(3)10-15;/h8-14,21,25H,1-7H3,(H,24,26);8-14H,1-7H3,(H,24,26);5-8,10-12H,9H2,1-4H3,(H2,19,20,21);5-11H,1-4H3,(H2,19,20,21);1H.
What are the key properties of tert-butyl N-[3-(1-hydroxy-2-methylpropyl)-4-(3-methyl-4-methylsulfanylphenoxy)phenyl]sulfonylcarbamate;tert-butyl N-[4-(3-methyl-4-methylsulfanylphenoxy)-3-(2-methylpropanoyl)phenyl]sulfonylcarbamate;4-(3-methyl-4-methylsulfanylphenoxy)-3-(2-methylprop-1-enyl)benzenesulfonamide;4-(3-methyl-4-methylsulfanylphenoxy)-3-(2-methylpropyl)benzenesulfonamide;hydrochloride?
tert-butyl N-[3-(1-hydroxy-2-methylpropyl)-4-(3-methyl-4-methylsulfanylphenoxy)phenyl]sulfonylcarbamate;tert-butyl N-[4-(3-methyl-4-methylsulfanylphenoxy)-3-(2-methylpropanoyl)phenyl]sulfonylcarbamate;4-(3-methyl-4-methylsulfanylphenoxy)-3-(2-methylprop-1-enyl)benzenesulfonamide;4-(3-methyl-4-methylsulfanylphenoxy)-3-(2-methylpropyl)benzenesulfonamide;hydrochloride has a molecular weight of 1726.74 g/mol, XLogP of 20.33, 25 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(1-hydroxy-2-methylpropyl)-4-(3-methyl-4-methylsulfanylphenoxy)phenyl]sulfonylcarbamate;tert-butyl N-[4-(3-methyl-4-methylsulfanylphenoxy)-3-(2-methylpropanoyl)phenyl]sulfonylcarbamate;4-(3-methyl-4-methylsulfanylphenoxy)-3-(2-methylprop-1-enyl)benzenesulfonamide;4-(3-methyl-4-methylsulfanylphenoxy)-3-(2-methylpropyl)benzenesulfonamide;hydrochloride is sourced from PubChem (CID 161062292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).