(1-butyl-5-sulfamoylbenzimidazol-2-yl)methyl 4-chloro-1H-pyrrole-2-carboxylate

C17H19ClN4O4S — CID 18123005

IUPAC(1-butyl-5-sulfamoylbenzimidazol-2-yl)methyl 4-chloro-1H-pyrrole-2-carboxylate
SMILESCCCCn1c(COC(=O)c2cc(Cl)c[nH]2)nc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C17H19ClN4O4S/c1-2-3-6-22-15-5-4-12(27(19,24)25)8-13(15)21-16(22)10-26-17(23)14-7-11(18)9-20-14/h4-5,7-9,20H,2-3,6,10H2,1H3,(H2,19,24,25)
InChIKeyWEZJKWCVJFFXQG-UHFFFAOYSA-N
MW410.88 g/mol
LogP2.82
Rot. Bonds7

About (1-butyl-5-sulfamoylbenzimidazol-2-yl)methyl 4-chloro-1H-pyrrole-2-carboxylate

(1-butyl-5-sulfamoylbenzimidazol-2-yl)methyl 4-chloro-1H-pyrrole-2-carboxylate (PubChem CID 18123005) has the molecular formula C17H19ClN4O4S and a molecular weight of 410.88 g/mol. Its IUPAC name is (1-butyl-5-sulfamoylbenzimidazol-2-yl)methyl 4-chloro-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name(1-butyl-5-sulfamoylbenzimidazol-2-yl)methyl 4-chloro-1H-pyrrole-2-carboxylate
PubChem CID18123005
Molecular FormulaC17H19ClN4O4S
Molecular Weight410.88 g/mol
Exact Mass410.08
IUPAC Name(1-butyl-5-sulfamoylbenzimidazol-2-yl)methyl 4-chloro-1H-pyrrole-2-carboxylate
SMILESCCCCn1c(COC(=O)c2cc(Cl)c[nH]2)nc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C17H19ClN4O4S/c1-2-3-6-22-15-5-4-12(27(19,24)25)8-13(15)21-16(22)10-26-17(23)14-7-11(18)9-20-14/h4-5,7-9,20H,2-3,6,10H2,1H3,(H2,19,24,25)
InChIKeyWEZJKWCVJFFXQG-UHFFFAOYSA-N
XLogP2.82
TPSA120.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.88
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(1-butyl-5-sulfamoylbenzimidazol-2-yl)methyl 2-chloro-4-nitrobenzoate
CID 29349929
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CID 40709893
(1-butyl-5-sulfamoylbenzimidazol-2-yl)methyl 1H-indazole-3-carboxylate
CID 29351454
(1-butyl-5-sulfamoylbenzimidazol-2-yl)methyl 3-(4-fluorophenyl)propanoate
CID 18225646
2-[(2-bromophenoxy)methyl]-1-butylbenzimidazole-5-sulfonamide
CID 38895198
(1-butyl-5-sulfamoylbenzimidazol-2-yl)methyl 9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 42918344
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 2-[(2-ethoxybenzoyl)amino]acetate
CID 43026046
1-butyl-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylbenzimidazole-5-sulfonamide
CID 25047932
[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

Frequently Asked Questions

What is the IUPAC name of (1-butyl-5-sulfamoylbenzimidazol-2-yl)methyl 4-chloro-1H-pyrrole-2-carboxylate?
The IUPAC name of (1-butyl-5-sulfamoylbenzimidazol-2-yl)methyl 4-chloro-1H-pyrrole-2-carboxylate (CID 18123005) is (1-butyl-5-sulfamoylbenzimidazol-2-yl)methyl 4-chloro-1H-pyrrole-2-carboxylate.
What is the SMILES notation for (1-butyl-5-sulfamoylbenzimidazol-2-yl)methyl 4-chloro-1H-pyrrole-2-carboxylate?
The canonical SMILES for (1-butyl-5-sulfamoylbenzimidazol-2-yl)methyl 4-chloro-1H-pyrrole-2-carboxylate is CCCCn1c(COC(=O)c2cc(Cl)c[nH]2)nc2cc(S(N)(=O)=O)ccc21.
What is the InChIKey of (1-butyl-5-sulfamoylbenzimidazol-2-yl)methyl 4-chloro-1H-pyrrole-2-carboxylate?
The InChIKey is WEZJKWCVJFFXQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN4O4S/c1-2-3-6-22-15-5-4-12(27(19,24)25)8-13(15)21-16(22)10-26-17(23)14-7-11(18)9-20-14/h4-5,7-9,20H,2-3,6,10H2,1H3,(H2,19,24,25).
What are the key properties of (1-butyl-5-sulfamoylbenzimidazol-2-yl)methyl 4-chloro-1H-pyrrole-2-carboxylate?
(1-butyl-5-sulfamoylbenzimidazol-2-yl)methyl 4-chloro-1H-pyrrole-2-carboxylate has a molecular weight of 410.88 g/mol, XLogP of 2.82, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-butyl-5-sulfamoylbenzimidazol-2-yl)methyl 4-chloro-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 18123005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).