(1-butyl-5-sulfamoylbenzimidazol-2-yl)methyl 1H-indazole-3-carboxylate

C20H21N5O4S — CID 29351454

IUPAC(1-butyl-5-sulfamoylbenzimidazol-2-yl)methyl 1H-indazole-3-carboxylate
SMILESCCCCn1c(COC(=O)c2n[nH]c3ccccc23)nc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C20H21N5O4S/c1-2-3-10-25-17-9-8-13(30(21,27)28)11-16(17)22-18(25)12-29-20(26)19-14-6-4-5-7-15(14)23-24-19/h4-9,11H,2-3,10,12H2,1H3,(H,23,24)(H2,21,27,28)
InChIKeyQSUHMCWNPBEZPH-UHFFFAOYSA-N
MW427.49 g/mol
LogP2.72
Rot. Bonds7

About (1-butyl-5-sulfamoylbenzimidazol-2-yl)methyl 1H-indazole-3-carboxylate

(1-butyl-5-sulfamoylbenzimidazol-2-yl)methyl 1H-indazole-3-carboxylate (PubChem CID 29351454) has the molecular formula C20H21N5O4S and a molecular weight of 427.49 g/mol. Its IUPAC name is (1-butyl-5-sulfamoylbenzimidazol-2-yl)methyl 1H-indazole-3-carboxylate.

Molecular Properties

Compound Name(1-butyl-5-sulfamoylbenzimidazol-2-yl)methyl 1H-indazole-3-carboxylate
PubChem CID29351454
Molecular FormulaC20H21N5O4S
Molecular Weight427.49 g/mol
Exact Mass427.13
IUPAC Name(1-butyl-5-sulfamoylbenzimidazol-2-yl)methyl 1H-indazole-3-carboxylate
SMILESCCCCn1c(COC(=O)c2n[nH]c3ccccc23)nc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C20H21N5O4S/c1-2-3-10-25-17-9-8-13(30(21,27)28)11-16(17)22-18(25)12-29-20(26)19-14-6-4-5-7-15(14)23-24-19/h4-9,11H,2-3,10,12H2,1H3,(H,23,24)(H2,21,27,28)
InChIKeyQSUHMCWNPBEZPH-UHFFFAOYSA-N
XLogP2.72
TPSA132.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.49
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(1-butyl-5-sulfamoylbenzimidazol-2-yl)methyl 2-hydroxy-3-methylbenzoate
CID 40709893
(1-butyl-5-sulfamoylbenzimidazol-2-yl)methyl 4-chloro-1H-pyrrole-2-carboxylate
CID 18123005
2-[(2-bromophenoxy)methyl]-1-butylbenzimidazole-5-sulfonamide
CID 38895198
(1-butyl-5-sulfamoylbenzimidazol-2-yl)methyl 3-(4-fluorophenyl)propanoate
CID 18225646
(1-butyl-5-sulfamoylbenzimidazol-2-yl)methyl 2-chloro-4-nitrobenzoate
CID 29349929
(1-butyl-5-sulfamoylbenzimidazol-2-yl)methyl 2-[(2-ethoxybenzoyl)amino]acetate
CID 43026046
1-butyl-2-[(2-cyanophenoxy)methyl]benzimidazole-5-sulfonamide
CID 4780765
(1-butyl-5-sulfamoylbenzimidazol-2-yl)methyl 3-[(2-methylbenzoyl)amino]propanoate
CID 32512230
(1-butyl-5-sulfamoylbenzimidazol-2-yl)methyl 9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 42918344
[5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl naphthalene-1-carboxylate
CID 46814027
1-butyl-2-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]benzimidazole-5-sulfonamide
CID 39777111
N-[3-(1H-benzimidazol-2-yl)propyl]-3-(1-propyl-5-sulfamoylbenzimidazol-2-yl)propanamide
CID 42150528

Frequently Asked Questions

What is the IUPAC name of (1-butyl-5-sulfamoylbenzimidazol-2-yl)methyl 1H-indazole-3-carboxylate?
The IUPAC name of (1-butyl-5-sulfamoylbenzimidazol-2-yl)methyl 1H-indazole-3-carboxylate (CID 29351454) is (1-butyl-5-sulfamoylbenzimidazol-2-yl)methyl 1H-indazole-3-carboxylate.
What is the SMILES notation for (1-butyl-5-sulfamoylbenzimidazol-2-yl)methyl 1H-indazole-3-carboxylate?
The canonical SMILES for (1-butyl-5-sulfamoylbenzimidazol-2-yl)methyl 1H-indazole-3-carboxylate is CCCCn1c(COC(=O)c2n[nH]c3ccccc23)nc2cc(S(N)(=O)=O)ccc21.
What is the InChIKey of (1-butyl-5-sulfamoylbenzimidazol-2-yl)methyl 1H-indazole-3-carboxylate?
The InChIKey is QSUHMCWNPBEZPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O4S/c1-2-3-10-25-17-9-8-13(30(21,27)28)11-16(17)22-18(25)12-29-20(26)19-14-6-4-5-7-15(14)23-24-19/h4-9,11H,2-3,10,12H2,1H3,(H,23,24)(H2,21,27,28).
What are the key properties of (1-butyl-5-sulfamoylbenzimidazol-2-yl)methyl 1H-indazole-3-carboxylate?
(1-butyl-5-sulfamoylbenzimidazol-2-yl)methyl 1H-indazole-3-carboxylate has a molecular weight of 427.49 g/mol, XLogP of 2.72, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-butyl-5-sulfamoylbenzimidazol-2-yl)methyl 1H-indazole-3-carboxylate is sourced from PubChem (CID 29351454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).