[5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate

C25H29N5O4S — CID 46814470

IUPAC[5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
SMILESCCCn1c(COC(=O)c2c(C)nn(-c3ccccc3)c2C)nc2cc(S(=O)(=O)N(C)C)ccc21
InChIInChI=1S/C25H29N5O4S/c1-6-14-29-22-13-12-20(35(32,33)28(4)5)15-21(22)26-23(29)16-34-25(31)24-17(2)27-30(18(24)3)19-10-8-7-9-11-19/h7-13,15H,6,14,16H2,1-5H3
InChIKeyPRSQMKRJZLPFOO-UHFFFAOYSA-N
MW495.61 g/mol
LogP3.86
Rot. Bonds8

About [5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate

[5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate (PubChem CID 46814470) has the molecular formula C25H29N5O4S and a molecular weight of 495.61 g/mol. Its IUPAC name is [5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
PubChem CID46814470
Molecular FormulaC25H29N5O4S
Molecular Weight495.61 g/mol
Exact Mass495.19
IUPAC Name[5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
SMILESCCCn1c(COC(=O)c2c(C)nn(-c3ccccc3)c2C)nc2cc(S(=O)(=O)N(C)C)ccc21
InChIInChI=1S/C25H29N5O4S/c1-6-14-29-22-13-12-20(35(32,33)28(4)5)15-21(22)26-23(29)16-34-25(31)24-17(2)27-30(18(24)3)19-10-8-7-9-11-19/h7-13,15H,6,14,16H2,1-5H3
InChIKeyPRSQMKRJZLPFOO-UHFFFAOYSA-N
XLogP3.86
TPSA99.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.61
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 5-chloro-1,3-dimethylpyrazole-4-carboxylate
CID 46693573
[5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl naphthalene-1-carboxylate
CID 46814027
[5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 5-methylthiophene-2-carboxylate
CID 46813798
[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl 2,5,6-trimethyl-3-oxopyridazine-4-carboxylate
CID 55536998
[5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 2,5-dichlorobenzoate
CID 46814003
[5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 5-chlorothiophene-2-carboxylate
CID 46814002
[5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 1-phenylcyclopentane-1-carboxylate
CID 43028538
[5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 3-quinolin-2-ylpropanoate
CID 30025215
[5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 2-chloropyridine-4-carboxylate
CID 46660278
[5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 43028604
2-[(2-acetylphenoxy)methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide
CID 112819009
[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl pyridine-2-carboxylate
CID 18193380

Frequently Asked Questions

What is the IUPAC name of [5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate?
The IUPAC name of [5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate (CID 46814470) is [5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for [5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for [5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate is CCCn1c(COC(=O)c2c(C)nn(-c3ccccc3)c2C)nc2cc(S(=O)(=O)N(C)C)ccc21.
What is the InChIKey of [5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate?
The InChIKey is PRSQMKRJZLPFOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O4S/c1-6-14-29-22-13-12-20(35(32,33)28(4)5)15-21(22)26-23(29)16-34-25(31)24-17(2)27-30(18(24)3)19-10-8-7-9-11-19/h7-13,15H,6,14,16H2,1-5H3.
What are the key properties of [5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate?
[5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate has a molecular weight of 495.61 g/mol, XLogP of 3.86, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 46814470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).