[1-[5-chloro-6-(3-methoxyphenyl)sulfonyl-1H-benzimidazol-2-yl]pyrazol-4-yl] hydrogen carbonate

C18H13ClN4O6S — CID 90329393

IUPAC[1-[5-chloro-6-(3-methoxyphenyl)sulfonyl-1H-benzimidazol-2-yl]pyrazol-4-yl] hydrogen carbonate
SMILESCOc1cccc(S(=O)(=O)c2cc3[nH]c(-n4cc(OC(=O)O)cn4)nc3cc2Cl)c1
InChIInChI=1S/C18H13ClN4O6S/c1-28-10-3-2-4-12(5-10)30(26,27)16-7-15-14(6-13(16)19)21-17(22-15)23-9-11(8-20-23)29-18(24)25/h2-9H,1H3,(H,21,22)(H,24,25)
InChIKeyNXGCBMLQUSWWLV-UHFFFAOYSA-N
MW448.84 g/mol
LogP3.30
Rot. Bonds5

About [1-[5-chloro-6-(3-methoxyphenyl)sulfonyl-1H-benzimidazol-2-yl]pyrazol-4-yl] hydrogen carbonate

[1-[5-chloro-6-(3-methoxyphenyl)sulfonyl-1H-benzimidazol-2-yl]pyrazol-4-yl] hydrogen carbonate (PubChem CID 90329393) has the molecular formula C18H13ClN4O6S and a molecular weight of 448.84 g/mol. Its IUPAC name is [1-[5-chloro-6-(3-methoxyphenyl)sulfonyl-1H-benzimidazol-2-yl]pyrazol-4-yl] hydrogen carbonate.

Molecular Properties

Compound Name[1-[5-chloro-6-(3-methoxyphenyl)sulfonyl-1H-benzimidazol-2-yl]pyrazol-4-yl] hydrogen carbonate
PubChem CID90329393
Molecular FormulaC18H13ClN4O6S
Molecular Weight448.84 g/mol
Exact Mass448.02
IUPAC Name[1-[5-chloro-6-(3-methoxyphenyl)sulfonyl-1H-benzimidazol-2-yl]pyrazol-4-yl] hydrogen carbonate
SMILESCOc1cccc(S(=O)(=O)c2cc3[nH]c(-n4cc(OC(=O)O)cn4)nc3cc2Cl)c1
InChIInChI=1S/C18H13ClN4O6S/c1-28-10-3-2-4-12(5-10)30(26,27)16-7-15-14(6-13(16)19)21-17(22-15)23-9-11(8-20-23)29-18(24)25/h2-9H,1H3,(H,21,22)(H,24,25)
InChIKeyNXGCBMLQUSWWLV-UHFFFAOYSA-N
XLogP3.30
TPSA136.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.84
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[1-(3-methoxyphenyl)pyrazol-4-yl] hydrogen carbonate
CID 117230396
[1-[6-chloro-5-[(4-fluorophenyl)methylsulfanyl]-1H-benzimidazol-2-yl]pyrazol-4-yl] hydrogen carbonate
CID 90329339
[1-[6-(2,3-dichlorophenoxy)-4-oxo-3H-quinazolin-2-yl]pyrazol-4-yl] hydrogen carbonate
CID 136950174
[1-(6-tert-butyl-4-oxo-3H-quinazolin-2-yl)pyrazol-4-yl] hydrogen carbonate
CID 136950168
[1-[7-(3-methylphenyl)-4-oxo-3H-quinazolin-2-yl]pyrazol-4-yl] hydrogen carbonate
CID 136950228
[1-[6-(2,5-dichlorophenoxy)-7-fluoro-4-oxo-3H-quinazolin-2-yl]pyrazol-4-yl] hydrogen carbonate
CID 136950238
ethyl 1-(6-chloro-5-phenoxy-1H-benzimidazol-2-yl)pyrazole-4-carboxylate
CID 66937474
[1-(3-fluorophenyl)pyrazol-4-yl] hydrogen carbonate
CID 117230392
1-(7-chloro-6-methylsulfonyl-4-oxo-3H-quinazolin-2-yl)pyrazole-4-carboxylic acid
CID 142764582
7-fluoro-3-(3-methoxyphenyl)sulfonylquinoline
CID 91316778
2-(4-chlorophenyl)-6-fluoro-3-(3-methoxyphenyl)sulfonylquinoline
CID 90727189
(4E)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(5,6-difluoro-1H-benzimidazol-2-yl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108700265

Frequently Asked Questions

What is the IUPAC name of [1-[5-chloro-6-(3-methoxyphenyl)sulfonyl-1H-benzimidazol-2-yl]pyrazol-4-yl] hydrogen carbonate?
The IUPAC name of [1-[5-chloro-6-(3-methoxyphenyl)sulfonyl-1H-benzimidazol-2-yl]pyrazol-4-yl] hydrogen carbonate (CID 90329393) is [1-[5-chloro-6-(3-methoxyphenyl)sulfonyl-1H-benzimidazol-2-yl]pyrazol-4-yl] hydrogen carbonate.
What is the SMILES notation for [1-[5-chloro-6-(3-methoxyphenyl)sulfonyl-1H-benzimidazol-2-yl]pyrazol-4-yl] hydrogen carbonate?
The canonical SMILES for [1-[5-chloro-6-(3-methoxyphenyl)sulfonyl-1H-benzimidazol-2-yl]pyrazol-4-yl] hydrogen carbonate is COc1cccc(S(=O)(=O)c2cc3[nH]c(-n4cc(OC(=O)O)cn4)nc3cc2Cl)c1.
What is the InChIKey of [1-[5-chloro-6-(3-methoxyphenyl)sulfonyl-1H-benzimidazol-2-yl]pyrazol-4-yl] hydrogen carbonate?
The InChIKey is NXGCBMLQUSWWLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN4O6S/c1-28-10-3-2-4-12(5-10)30(26,27)16-7-15-14(6-13(16)19)21-17(22-15)23-9-11(8-20-23)29-18(24)25/h2-9H,1H3,(H,21,22)(H,24,25).
What are the key properties of [1-[5-chloro-6-(3-methoxyphenyl)sulfonyl-1H-benzimidazol-2-yl]pyrazol-4-yl] hydrogen carbonate?
[1-[5-chloro-6-(3-methoxyphenyl)sulfonyl-1H-benzimidazol-2-yl]pyrazol-4-yl] hydrogen carbonate has a molecular weight of 448.84 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-chloro-6-(3-methoxyphenyl)sulfonyl-1H-benzimidazol-2-yl]pyrazol-4-yl] hydrogen carbonate is sourced from PubChem (CID 90329393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).