6-tert-butyl-2-[4-[(2,5-dimethylphenoxy)sulfinylamino]-3-methoxyphenyl]-5H-pyrazolo[1,5-b][1,2,4]triazole;2-(3,5-dichloro-4-hydroxyphenyl)sulfinamoyloxy-1,3,5-tri(propan-2-yl)benzene

C44H54Cl2N6O6S2 — CID 91167413

IUPAC6-tert-butyl-2-[4-[(2,5-dimethylphenoxy)sulfinylamino]-3-methoxyphenyl]-5H-pyrazolo[1,5-b][1,2,4]triazole;2-(3,5-dichloro-4-hydroxyphenyl)sulfinamoyloxy-1,3,5-tri(propan-2-yl)benzene
SMILESCC(C)c1cc(C(C)C)c(OS(=O)Nc2cc(Cl)c(O)c(Cl)c2)c(C(C)C)c1.COc1cc(-c2nc3cc(C(C)(C)C)[nH]n3n2)ccc1NS(=O)Oc1cc(C)ccc1C
InChIInChI=1S/C23H27N5O3S.C21H27Cl2NO3S/c1-14-7-8-15(2)18(11-14)31-32(29)27-17-10-9-16(12-19(17)30-6)22-24-21-13-20(23(3,4)5)25-28(21)26-22;1-11(2)14-7-16(12(3)4)21(17(8-14)13(5)6)27-28(26)24-15-9-18(22)20(25)19(23)10-15/h7-13,25,27H,1-6H3;7-13,24-25H,1-6H3
InChIKeyKXVFZXHKMFVOEV-UHFFFAOYSA-N
MW897.99 g/mol
LogP11.86
Rot. Bonds13

About 6-tert-butyl-2-[4-[(2,5-dimethylphenoxy)sulfinylamino]-3-methoxyphenyl]-5H-pyrazolo[1,5-b][1,2,4]triazole;2-(3,5-dichloro-4-hydroxyphenyl)sulfinamoyloxy-1,3,5-tri(propan-2-yl)benzene

6-tert-butyl-2-[4-[(2,5-dimethylphenoxy)sulfinylamino]-3-methoxyphenyl]-5H-pyrazolo[1,5-b][1,2,4]triazole;2-(3,5-dichloro-4-hydroxyphenyl)sulfinamoyloxy-1,3,5-tri(propan-2-yl)benzene (PubChem CID 91167413) has the molecular formula C44H54Cl2N6O6S2 and a molecular weight of 897.99 g/mol. Its IUPAC name is 6-tert-butyl-2-[4-[(2,5-dimethylphenoxy)sulfinylamino]-3-methoxyphenyl]-5H-pyrazolo[1,5-b][1,2,4]triazole;2-(3,5-dichloro-4-hydroxyphenyl)sulfinamoyloxy-1,3,5-tri(propan-2-yl)benzene.

Molecular Properties

Compound Name6-tert-butyl-2-[4-[(2,5-dimethylphenoxy)sulfinylamino]-3-methoxyphenyl]-5H-pyrazolo[1,5-b][1,2,4]triazole;2-(3,5-dichloro-4-hydroxyphenyl)sulfinamoyloxy-1,3,5-tri(propan-2-yl)benzene
PubChem CID91167413
Molecular FormulaC44H54Cl2N6O6S2
Molecular Weight897.99 g/mol
Exact Mass896.29
IUPAC Name6-tert-butyl-2-[4-[(2,5-dimethylphenoxy)sulfinylamino]-3-methoxyphenyl]-5H-pyrazolo[1,5-b][1,2,4]triazole;2-(3,5-dichloro-4-hydroxyphenyl)sulfinamoyloxy-1,3,5-tri(propan-2-yl)benzene
SMILESCC(C)c1cc(C(C)C)c(OS(=O)Nc2cc(Cl)c(O)c(Cl)c2)c(C(C)C)c1.COc1cc(-c2nc3cc(C(C)(C)C)[nH]n3n2)ccc1NS(=O)Oc1cc(C)ccc1C
InChIInChI=1S/C23H27N5O3S.C21H27Cl2NO3S/c1-14-7-8-15(2)18(11-14)31-32(29)27-17-10-9-16(12-19(17)30-6)22-24-21-13-20(23(3,4)5)25-28(21)26-22;1-11(2)14-7-16(12(3)4)21(17(8-14)13(5)6)27-28(26)24-15-9-18(22)20(25)19(23)10-15/h7-13,25,27H,1-6H3;7-13,24-25H,1-6H3
InChIKeyKXVFZXHKMFVOEV-UHFFFAOYSA-N
XLogP11.86
TPSA152.10 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500897.99
LogP ≤ 511.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 6-tert-butyl-2-[4-[(2,5-dimethylphenoxy)sulfinylamino]-3-methoxyphenyl]-5H-pyrazolo[1,5-b][1,2,4]triazole;2-(3,5-dichloro-4-hydroxyphenyl)sulfinamoyloxy-1,3,5-tri(propan-2-yl)benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-butoxy-N-[2-[(2-butoxy-5-methylbenzoyl)amino]-4-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]-5-methylbenzamide
CID 54449661
1-chloro-2-hydroxy-4,5-dimethoxy-3-[(2-methoxy-4-methylphenoxy)sulfinylamino]benzene
CID 20665642
dimethyl 5-[3-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethylsulfinamoyloxy]-4-methylphenyl]sulfinamoyloxybenzene-1,3-dicarboxylate
CID 18731301
2-[4-[(2,5-dimethylphenoxy)sulfinylamino]phenyl]-6-(2-methoxyphenoxy)-3H-pyrazolo[1,5-b][1,2,4]triazole;3-[4-(hydroxymethyl)-2,2-dimethyl-6-nitroso-3,4-dihydroquinolin-1-yl]propan-1-ol
CID 91401571
3-[3,5-bis(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-4-chloro-N,N-dioctylbenzenesulfonamide
CID 20707496
N-(5-chloro-2,4-dimethoxyphenyl)-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 1020008
6-tert-butyl-7-chloro-3-[1-[[2-methyl-5-[(4-methylphenoxy)sulfinylamino]phenoxy]sulfinylamino]propyl]-5H-pyrazolo[5,1-c][1,2,4]triazole;6-tert-butyl-3-[1-[[5-[(2,5-dichlorophenoxy)sulfinylamino]-2-methylphenoxy]sulfinylamino]ethyl]-5H-pyrazolo[5,1-c][1,2,4]triazole;6-tert-butyl-3-[1-[[2-methyl-5-[(2,4,5-trichlorophenoxy)sulfinylamino]phenoxy]sulfinylamino]propan-2-yl]-5H-pyrazolo[5,1-c][1,2,4]triazole;octyl 4-[3-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethylsulfinamoyloxy]-4-methylphenyl]sulfinamoyloxybenzoate
CID 91543899
N-(4-chloro-2-methoxy-5-methylphenyl)-2-(2,5-dimethylphenoxy)propanamide
CID 53267001
2-methoxy-4-methyl-N-[(3-propan-2-ylimidazol-4-yl)methyl]aniline
CID 66164345
2,6-dichloro-4-[1-(4-hydroxy-3-methoxyphenyl)ethylamino]phenol
CID 107679206
dodecyl 4-[3-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-(4-dodecoxysulfinylbutanoylamino)anilino]-4-oxobutane-1-sulfinate
CID 18731236
hexasodium;2-[3-[3-[(2,5-dimethylphenoxy)sulfinylamino]-4-methoxyphenyl]-1H-1,2,4-triazol-5-yl]acetate;2-[5-(2-ethoxy-2-oxoethyl)-1H-1,2,4-triazol-3-yl]propanoate;2-[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]acetate;2-[3-(4-methyl-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]acetate;2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]acetate;2-(5-methyl-1H-1,2,4-triazol-3-yl)acetate
CID 158753674

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-[4-[(2,5-dimethylphenoxy)sulfinylamino]-3-methoxyphenyl]-5H-pyrazolo[1,5-b][1,2,4]triazole;2-(3,5-dichloro-4-hydroxyphenyl)sulfinamoyloxy-1,3,5-tri(propan-2-yl)benzene?
The IUPAC name of 6-tert-butyl-2-[4-[(2,5-dimethylphenoxy)sulfinylamino]-3-methoxyphenyl]-5H-pyrazolo[1,5-b][1,2,4]triazole;2-(3,5-dichloro-4-hydroxyphenyl)sulfinamoyloxy-1,3,5-tri(propan-2-yl)benzene (CID 91167413) is 6-tert-butyl-2-[4-[(2,5-dimethylphenoxy)sulfinylamino]-3-methoxyphenyl]-5H-pyrazolo[1,5-b][1,2,4]triazole;2-(3,5-dichloro-4-hydroxyphenyl)sulfinamoyloxy-1,3,5-tri(propan-2-yl)benzene.
What is the SMILES notation for 6-tert-butyl-2-[4-[(2,5-dimethylphenoxy)sulfinylamino]-3-methoxyphenyl]-5H-pyrazolo[1,5-b][1,2,4]triazole;2-(3,5-dichloro-4-hydroxyphenyl)sulfinamoyloxy-1,3,5-tri(propan-2-yl)benzene?
The canonical SMILES for 6-tert-butyl-2-[4-[(2,5-dimethylphenoxy)sulfinylamino]-3-methoxyphenyl]-5H-pyrazolo[1,5-b][1,2,4]triazole;2-(3,5-dichloro-4-hydroxyphenyl)sulfinamoyloxy-1,3,5-tri(propan-2-yl)benzene is CC(C)c1cc(C(C)C)c(OS(=O)Nc2cc(Cl)c(O)c(Cl)c2)c(C(C)C)c1.COc1cc(-c2nc3cc(C(C)(C)C)[nH]n3n2)ccc1NS(=O)Oc1cc(C)ccc1C.
What is the InChIKey of 6-tert-butyl-2-[4-[(2,5-dimethylphenoxy)sulfinylamino]-3-methoxyphenyl]-5H-pyrazolo[1,5-b][1,2,4]triazole;2-(3,5-dichloro-4-hydroxyphenyl)sulfinamoyloxy-1,3,5-tri(propan-2-yl)benzene?
The InChIKey is KXVFZXHKMFVOEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O3S.C21H27Cl2NO3S/c1-14-7-8-15(2)18(11-14)31-32(29)27-17-10-9-16(12-19(17)30-6)22-24-21-13-20(23(3,4)5)25-28(21)26-22;1-11(2)14-7-16(12(3)4)21(17(8-14)13(5)6)27-28(26)24-15-9-18(22)20(25)19(23)10-15/h7-13,25,27H,1-6H3;7-13,24-25H,1-6H3.
What are the key properties of 6-tert-butyl-2-[4-[(2,5-dimethylphenoxy)sulfinylamino]-3-methoxyphenyl]-5H-pyrazolo[1,5-b][1,2,4]triazole;2-(3,5-dichloro-4-hydroxyphenyl)sulfinamoyloxy-1,3,5-tri(propan-2-yl)benzene?
6-tert-butyl-2-[4-[(2,5-dimethylphenoxy)sulfinylamino]-3-methoxyphenyl]-5H-pyrazolo[1,5-b][1,2,4]triazole;2-(3,5-dichloro-4-hydroxyphenyl)sulfinamoyloxy-1,3,5-tri(propan-2-yl)benzene has a molecular weight of 897.99 g/mol, XLogP of 11.86, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-[4-[(2,5-dimethylphenoxy)sulfinylamino]-3-methoxyphenyl]-5H-pyrazolo[1,5-b][1,2,4]triazole;2-(3,5-dichloro-4-hydroxyphenyl)sulfinamoyloxy-1,3,5-tri(propan-2-yl)benzene is sourced from PubChem (CID 91167413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).