2-[4-[[2-butyl-4-(3,6-dimethylpyrazin-2-yl)imidazol-1-yl]methyl]-2-propylphenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide

C34H40N6O3S — CID 44556301

IUPAC2-[4-[[2-butyl-4-(3,6-dimethylpyrazin-2-yl)imidazol-1-yl]methyl]-2-propylphenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide
SMILESCCCCc1nc(-c2nc(C)cnc2C)cn1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2noc(C)c2C)c(CCC)c1
InChIInChI=1S/C34H40N6O3S/c1-7-9-15-32-37-30(33-24(5)35-19-22(3)36-33)21-40(32)20-26-16-17-28(27(18-26)12-8-2)29-13-10-11-14-31(29)44(41,42)39-34-23(4)25(6)43-38-34/h10-11,13-14,16-19,21H,7-9,12,15,20H2,1-6H3,(H,38,39)
InChIKeyIIUCVAKBCOLJJZ-UHFFFAOYSA-N
MW612.80 g/mol
LogP7.37
Rot. Bonds12

About 2-[4-[[2-butyl-4-(3,6-dimethylpyrazin-2-yl)imidazol-1-yl]methyl]-2-propylphenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide

2-[4-[[2-butyl-4-(3,6-dimethylpyrazin-2-yl)imidazol-1-yl]methyl]-2-propylphenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide (PubChem CID 44556301) has the molecular formula C34H40N6O3S and a molecular weight of 612.80 g/mol. Its IUPAC name is 2-[4-[[2-butyl-4-(3,6-dimethylpyrazin-2-yl)imidazol-1-yl]methyl]-2-propylphenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name2-[4-[[2-butyl-4-(3,6-dimethylpyrazin-2-yl)imidazol-1-yl]methyl]-2-propylphenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide
PubChem CID44556301
Molecular FormulaC34H40N6O3S
Molecular Weight612.80 g/mol
Exact Mass612.29
IUPAC Name2-[4-[[2-butyl-4-(3,6-dimethylpyrazin-2-yl)imidazol-1-yl]methyl]-2-propylphenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide
SMILESCCCCc1nc(-c2nc(C)cnc2C)cn1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2noc(C)c2C)c(CCC)c1
InChIInChI=1S/C34H40N6O3S/c1-7-9-15-32-37-30(33-24(5)35-19-22(3)36-33)21-40(32)20-26-16-17-28(27(18-26)12-8-2)29-13-10-11-14-31(29)44(41,42)39-34-23(4)25(6)43-38-34/h10-11,13-14,16-19,21H,7-9,12,15,20H2,1-6H3,(H,38,39)
InChIKeyIIUCVAKBCOLJJZ-UHFFFAOYSA-N
XLogP7.37
TPSA115.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.80
LogP ≤ 57.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[4-[[2-butyl-4-(3,6-dimethylpyrazin-2-yl)imidazol-1-yl]methyl]-2-propylphenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide with MolForge

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Related Compounds

4''-(1-Methyl-1H-imidazol-2-yl)-biphenyl-2-sulfonic acid (3,4-dimethyl-isoxazol-5-yl)-amide
CID 22103797
1-methyl-N-[1-[(1-methylimidazol-4-yl)methyl]-6-phenyl-3,4-dihydro-2H-quinolin-3-yl]-N-[(5-methyl-1,2-oxazol-4-yl)methyl]imidazole-4-sulfonamide
CID 44429566
N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-4-pyrimidin-2-ylphenyl]benzenesulfonamide
CID 18663186
N-(4,5-Dimethyl-3-isoxazolyl)-4'-(2-pyrimidinyl)-2'-[[3-(trifluoromethyl)-1H-pyrazol-1-yl]methyl][1,1'-biphenyl]-2-sulfonamide
CID 18663189
N-(4,5-dimethyl-3-isoxazolyl)-N-[(2-methoxyethoxy)methyl]-4'-(2-pyrimidinyl)-2'-[[3-(trifluoromethyl)-1H-pyrazol-1-yl]methyl][1,1'-biphenyl]-2-sulfonamide
CID 18663201
N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2-[(2,2,2-trifluoroethylamino)methyl]phenyl]benzenesulfonamide
CID 22574769
N-(4-fluoro-5-methyl-1,2-oxazol-3-yl)-2-[4-[[(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]-2-propylphenyl]benzenesulfonamide
CID 44555134
2-[4-[[2-butyl-4-(6-methylpyridazin-3-yl)imidazol-1-yl]methyl]phenyl]-N-(4-fluoro-5-methyl-1,2-oxazol-3-yl)benzenesulfonamide
CID 44556357
2-[2-(1,1-difluoropropyl)-4-[(4-oxo-2-propyl-5,6,7,8-tetrahydrocyclohepta[d]imidazol-3-yl)methyl]phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide
CID 53875741
N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-methyl-2-[4-pyrimidin-2-yl-2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]benzenesulfonamide
CID 67661634
N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2-[(2,2,2-trifluoroethylamino)methyl]phenyl]benzenesulfonamide
CID 69181852
N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[4-[(4-oxo-2-propyl-5,6,7,8-tetrahydrocyclohepta[d]imidazol-3-yl)methyl]-2-(3,3,3-trifluoropropyl)phenyl]benzenesulfonamide
CID 69182078

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-butyl-4-(3,6-dimethylpyrazin-2-yl)imidazol-1-yl]methyl]-2-propylphenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide?
The IUPAC name of 2-[4-[[2-butyl-4-(3,6-dimethylpyrazin-2-yl)imidazol-1-yl]methyl]-2-propylphenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide (CID 44556301) is 2-[4-[[2-butyl-4-(3,6-dimethylpyrazin-2-yl)imidazol-1-yl]methyl]-2-propylphenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide.
What is the SMILES notation for 2-[4-[[2-butyl-4-(3,6-dimethylpyrazin-2-yl)imidazol-1-yl]methyl]-2-propylphenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide?
The canonical SMILES for 2-[4-[[2-butyl-4-(3,6-dimethylpyrazin-2-yl)imidazol-1-yl]methyl]-2-propylphenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide is CCCCc1nc(-c2nc(C)cnc2C)cn1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2noc(C)c2C)c(CCC)c1.
What is the InChIKey of 2-[4-[[2-butyl-4-(3,6-dimethylpyrazin-2-yl)imidazol-1-yl]methyl]-2-propylphenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide?
The InChIKey is IIUCVAKBCOLJJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N6O3S/c1-7-9-15-32-37-30(33-24(5)35-19-22(3)36-33)21-40(32)20-26-16-17-28(27(18-26)12-8-2)29-13-10-11-14-31(29)44(41,42)39-34-23(4)25(6)43-38-34/h10-11,13-14,16-19,21H,7-9,12,15,20H2,1-6H3,(H,38,39).
What are the key properties of 2-[4-[[2-butyl-4-(3,6-dimethylpyrazin-2-yl)imidazol-1-yl]methyl]-2-propylphenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide?
2-[4-[[2-butyl-4-(3,6-dimethylpyrazin-2-yl)imidazol-1-yl]methyl]-2-propylphenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide has a molecular weight of 612.80 g/mol, XLogP of 7.37, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-butyl-4-(3,6-dimethylpyrazin-2-yl)imidazol-1-yl]methyl]-2-propylphenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide is sourced from PubChem (CID 44556301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).