(1-butyl-5-sulfamoylbenzimidazol-2-yl)methyl 2-chloro-4-nitrobenzoate

C19H19ClN4O6S — CID 29349929

IUPAC(1-butyl-5-sulfamoylbenzimidazol-2-yl)methyl 2-chloro-4-nitrobenzoate
SMILESCCCCn1c(COC(=O)c2ccc([N+](=O)[O-])cc2Cl)nc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C19H19ClN4O6S/c1-2-3-8-23-17-7-5-13(31(21,28)29)10-16(17)22-18(23)11-30-19(25)14-6-4-12(24(26)27)9-15(14)20/h4-7,9-10H,2-3,8,11H2,1H3,(H2,21,28,29)
InChIKeyHIJZFBPFOMAOIY-UHFFFAOYSA-N
MW466.90 g/mol
LogP3.40
Rot. Bonds8

About (1-butyl-5-sulfamoylbenzimidazol-2-yl)methyl 2-chloro-4-nitrobenzoate

(1-butyl-5-sulfamoylbenzimidazol-2-yl)methyl 2-chloro-4-nitrobenzoate (PubChem CID 29349929) has the molecular formula C19H19ClN4O6S and a molecular weight of 466.90 g/mol. Its IUPAC name is (1-butyl-5-sulfamoylbenzimidazol-2-yl)methyl 2-chloro-4-nitrobenzoate.

Molecular Properties

Compound Name(1-butyl-5-sulfamoylbenzimidazol-2-yl)methyl 2-chloro-4-nitrobenzoate
PubChem CID29349929
Molecular FormulaC19H19ClN4O6S
Molecular Weight466.90 g/mol
Exact Mass466.07
IUPAC Name(1-butyl-5-sulfamoylbenzimidazol-2-yl)methyl 2-chloro-4-nitrobenzoate
SMILESCCCCn1c(COC(=O)c2ccc([N+](=O)[O-])cc2Cl)nc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C19H19ClN4O6S/c1-2-3-8-23-17-7-5-13(31(21,28)29)10-16(17)22-18(23)11-30-19(25)14-6-4-12(24(26)27)9-15(14)20/h4-7,9-10H,2-3,8,11H2,1H3,(H2,21,28,29)
InChIKeyHIJZFBPFOMAOIY-UHFFFAOYSA-N
XLogP3.40
TPSA147.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.90
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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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
(1-butyl-5-sulfamoylbenzimidazol-2-yl)methyl 1H-indazole-3-carboxylate
CID 29351454
2-[(2-bromophenoxy)methyl]-1-butylbenzimidazole-5-sulfonamide
CID 38895198
[5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 2,5-dichlorobenzoate
CID 46814003
(1-butyl-5-sulfamoylbenzimidazol-2-yl)methyl 3-(4-fluorophenyl)propanoate
CID 18225646
(1-butyl-5-sulfamoylbenzimidazol-2-yl)methyl 9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 42918344
(1-butyl-5-sulfamoylbenzimidazol-2-yl)methyl 3-[(2-methylbenzoyl)amino]propanoate
CID 32512230
(1-butyl-5-sulfamoylbenzimidazol-2-yl)methyl 2-[(2-ethoxybenzoyl)amino]acetate
CID 43026046
[5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 5-methylsulfanyl-2-nitrobenzoate
CID 27005148
[5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 2-chloropyridine-4-carboxylate
CID 46660278
[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl 2-amino-4-chlorobenzoate
CID 30018010

Frequently Asked Questions

What is the IUPAC name of (1-butyl-5-sulfamoylbenzimidazol-2-yl)methyl 2-chloro-4-nitrobenzoate?
The IUPAC name of (1-butyl-5-sulfamoylbenzimidazol-2-yl)methyl 2-chloro-4-nitrobenzoate (CID 29349929) is (1-butyl-5-sulfamoylbenzimidazol-2-yl)methyl 2-chloro-4-nitrobenzoate.
What is the SMILES notation for (1-butyl-5-sulfamoylbenzimidazol-2-yl)methyl 2-chloro-4-nitrobenzoate?
The canonical SMILES for (1-butyl-5-sulfamoylbenzimidazol-2-yl)methyl 2-chloro-4-nitrobenzoate is CCCCn1c(COC(=O)c2ccc([N+](=O)[O-])cc2Cl)nc2cc(S(N)(=O)=O)ccc21.
What is the InChIKey of (1-butyl-5-sulfamoylbenzimidazol-2-yl)methyl 2-chloro-4-nitrobenzoate?
The InChIKey is HIJZFBPFOMAOIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O6S/c1-2-3-8-23-17-7-5-13(31(21,28)29)10-16(17)22-18(23)11-30-19(25)14-6-4-12(24(26)27)9-15(14)20/h4-7,9-10H,2-3,8,11H2,1H3,(H2,21,28,29).
What are the key properties of (1-butyl-5-sulfamoylbenzimidazol-2-yl)methyl 2-chloro-4-nitrobenzoate?
(1-butyl-5-sulfamoylbenzimidazol-2-yl)methyl 2-chloro-4-nitrobenzoate has a molecular weight of 466.90 g/mol, XLogP of 3.40, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1-butyl-5-sulfamoylbenzimidazol-2-yl)methyl 2-chloro-4-nitrobenzoate is sourced from PubChem (CID 29349929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).