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

C19H24ClN5O4S — CID 46693573

IUPAC[5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 5-chloro-1,3-dimethylpyrazole-4-carboxylate
SMILESCCCn1c(COC(=O)c2c(C)nn(C)c2Cl)nc2cc(S(=O)(=O)N(C)C)ccc21
InChIInChI=1S/C19H24ClN5O4S/c1-6-9-25-15-8-7-13(30(27,28)23(3)4)10-14(15)21-16(25)11-29-19(26)17-12(2)22-24(5)18(17)20/h7-8,10H,6,9,11H2,1-5H3
InChIKeyROZAIVCQMKPMJR-UHFFFAOYSA-N
MW453.95 g/mol
LogP2.75
Rot. Bonds7

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

[5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 5-chloro-1,3-dimethylpyrazole-4-carboxylate (PubChem CID 46693573) has the molecular formula C19H24ClN5O4S and a molecular weight of 453.95 g/mol. Its IUPAC name is [5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 5-chloro-1,3-dimethylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 5-chloro-1,3-dimethylpyrazole-4-carboxylate
PubChem CID46693573
Molecular FormulaC19H24ClN5O4S
Molecular Weight453.95 g/mol
Exact Mass453.12
IUPAC Name[5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 5-chloro-1,3-dimethylpyrazole-4-carboxylate
SMILESCCCn1c(COC(=O)c2c(C)nn(C)c2Cl)nc2cc(S(=O)(=O)N(C)C)ccc21
InChIInChI=1S/C19H24ClN5O4S/c1-6-9-25-15-8-7-13(30(27,28)23(3)4)10-14(15)21-16(25)11-29-19(26)17-12(2)22-24(5)18(17)20/h7-8,10H,6,9,11H2,1-5H3
InChIKeyROZAIVCQMKPMJR-UHFFFAOYSA-N
XLogP2.75
TPSA99.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.95
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 46814470
[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-ethylbenzimidazol-2-yl]methyl 2,5,6-trimethyl-3-oxopyridazine-4-carboxylate
CID 55536998
[5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 2-chloropyridine-4-carboxylate
CID 46660278
[5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 5-methylthiophene-2-carboxylate
CID 46813798
[5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl naphthalene-1-carboxylate
CID 46814027
[5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 43028604
[5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 43028697
[5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 5-methylsulfanyl-2-nitrobenzoate
CID 27005148
[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl 2-amino-4-chlorobenzoate
CID 30018010
[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl 4-methylsulfonylbenzoate
CID 30000662

Frequently Asked Questions

What is the IUPAC name of [5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 5-chloro-1,3-dimethylpyrazole-4-carboxylate?
The IUPAC name of [5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 5-chloro-1,3-dimethylpyrazole-4-carboxylate (CID 46693573) is [5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 5-chloro-1,3-dimethylpyrazole-4-carboxylate.
What is the SMILES notation for [5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 5-chloro-1,3-dimethylpyrazole-4-carboxylate?
The canonical SMILES for [5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 5-chloro-1,3-dimethylpyrazole-4-carboxylate is CCCn1c(COC(=O)c2c(C)nn(C)c2Cl)nc2cc(S(=O)(=O)N(C)C)ccc21.
What is the InChIKey of [5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 5-chloro-1,3-dimethylpyrazole-4-carboxylate?
The InChIKey is ROZAIVCQMKPMJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN5O4S/c1-6-9-25-15-8-7-13(30(27,28)23(3)4)10-14(15)21-16(25)11-29-19(26)17-12(2)22-24(5)18(17)20/h7-8,10H,6,9,11H2,1-5H3.
What are the key properties of [5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 5-chloro-1,3-dimethylpyrazole-4-carboxylate?
[5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 5-chloro-1,3-dimethylpyrazole-4-carboxylate has a molecular weight of 453.95 g/mol, XLogP of 2.75, 7 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 5-chloro-1,3-dimethylpyrazole-4-carboxylate is sourced from PubChem (CID 46693573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).