2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazole-5-sulfonyl chloride;1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylpyrrole-3-carboxylic acid

C39H50ClN5O8S2 — CID 162060141

About 2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazole-5-sulfonyl chloride;1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylpyrrole-3-carboxylic acid

2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazole-5-sulfonyl chloride;1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylpyrrole-3-carboxylic acid (PubChem CID 162060141) has the molecular formula C39H50ClN5O8S2 and a molecular weight of 816.44 g/mol. Its IUPAC name is 2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazole-5-sulfonyl chloride;1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylpyrrole-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazole-5-sulfonyl chloride;1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylpyrrole-3-carboxylic acid
• PubChem CID: 162060141
• Molecular Formula: C39H50ClN5O8S2
• Molecular Weight: 816.44 g/mol
• Exact Mass: 815.28
• IUPAC Name: 2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazole-5-sulfonyl chloride;1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylpyrrole-3-carboxylic acid
• SMILES: CC(C)(C)c1nc2cc(S(=O)(=O)Cl)ccc2n1CC1CCOCC1.CC(C)(C)c1nc2cc(S(=O)(=O)n3ccc(C(=O)O)c3)ccc2n1CC1CCOCC1
• InChI: InChI=1S/C22H27N3O5S.C17H23ClN2O3S/c1-22(2,3)21-23-18-12-17(31(28,29)24-9-6-16(14-24)20(26)27)4-5-19(18)25(21)13-15-7-10-30-11-8-15;1-17(2,3)16-19-14-10-13(24(18,21)22)4-5-15(14)20(16)11-12-6-8-23-9-7-12/h4-6,9,12,14-15H,7-8,10-11,13H2,1-3H3,(H,26,27);4-5,10,12H,6-9,11H2,1-3H3
• InChIKey: YZSKKELBQVYJBS-UHFFFAOYSA-N
• XLogP: 7.18
• TPSA: 164.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	816.44
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazole-5-sulfonyl chloride;1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylpyrrole-3-carboxylic acid?

The IUPAC name of 2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazole-5-sulfonyl chloride;1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylpyrrole-3-carboxylic acid (CID 162060141) is 2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazole-5-sulfonyl chloride;1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylpyrrole-3-carboxylic acid.

What is the SMILES notation for 2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazole-5-sulfonyl chloride;1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylpyrrole-3-carboxylic acid?

The canonical SMILES for 2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazole-5-sulfonyl chloride;1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylpyrrole-3-carboxylic acid is CC(C)(C)c1nc2cc(S(=O)(=O)Cl)ccc2n1CC1CCOCC1.CC(C)(C)c1nc2cc(S(=O)(=O)n3ccc(C(=O)O)c3)ccc2n1CC1CCOCC1.

What is the InChIKey of 2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazole-5-sulfonyl chloride;1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylpyrrole-3-carboxylic acid?

The InChIKey is YZSKKELBQVYJBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O5S.C17H23ClN2O3S/c1-22(2,3)21-23-18-12-17(31(28,29)24-9-6-16(14-24)20(26)27)4-5-19(18)25(21)13-15-7-10-30-11-8-15;1-17(2,3)16-19-14-10-13(24(18,21)22)4-5-15(14)20(16)11-12-6-8-23-9-7-12/h4-6,9,12,14-15H,7-8,10-11,13H2,1-3H3,(H,26,27);4-5,10,12H,6-9,11H2,1-3H3.

What are the key properties of 2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazole-5-sulfonyl chloride;1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylpyrrole-3-carboxylic acid?

2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazole-5-sulfonyl chloride;1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylpyrrole-3-carboxylic acid has a molecular weight of 816.44 g/mol, XLogP of 7.18, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazole-5-sulfonyl chloride;1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylpyrrole-3-carboxylic acid is sourced from PubChem (CID 162060141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).