2-tert-butyl-5-(3-cyclopropylpyrazol-1-yl)sulfonyl-1-(oxan-4-ylmethyl)benzimidazole;2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazole-5-sulfonyl chloride

C40H53ClN6O6S2 — CID 159072158

IUPAC2-tert-butyl-5-(3-cyclopropylpyrazol-1-yl)sulfonyl-1-(oxan-4-ylmethyl)benzimidazole;2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazole-5-sulfonyl chloride
SMILESCC(C)(C)c1nc2cc(S(=O)(=O)Cl)ccc2n1CC1CCOCC1.CC(C)(C)c1nc2cc(S(=O)(=O)n3ccc(C4CC4)n3)ccc2n1CC1CCOCC1
InChIInChI=1S/C23H30N4O3S.C17H23ClN2O3S/c1-23(2,3)22-24-20-14-18(31(28,29)27-11-8-19(25-27)17-4-5-17)6-7-21(20)26(22)15-16-9-12-30-13-10-16;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/h6-8,11,14,16-17H,4-5,9-10,12-13,15H2,1-3H3;4-5,10,12H,6-9,11H2,1-3H3
InChIKeyJZUFYFSOQHDIJA-UHFFFAOYSA-N
MW813.49 g/mol
LogP7.76
Rot. Bonds8

About 2-tert-butyl-5-(3-cyclopropylpyrazol-1-yl)sulfonyl-1-(oxan-4-ylmethyl)benzimidazole;2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazole-5-sulfonyl chloride

2-tert-butyl-5-(3-cyclopropylpyrazol-1-yl)sulfonyl-1-(oxan-4-ylmethyl)benzimidazole;2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazole-5-sulfonyl chloride (PubChem CID 159072158) has the molecular formula C40H53ClN6O6S2 and a molecular weight of 813.49 g/mol. Its IUPAC name is 2-tert-butyl-5-(3-cyclopropylpyrazol-1-yl)sulfonyl-1-(oxan-4-ylmethyl)benzimidazole;2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazole-5-sulfonyl chloride.

Molecular Properties

Compound Name2-tert-butyl-5-(3-cyclopropylpyrazol-1-yl)sulfonyl-1-(oxan-4-ylmethyl)benzimidazole;2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazole-5-sulfonyl chloride
PubChem CID159072158
Molecular FormulaC40H53ClN6O6S2
Molecular Weight813.49 g/mol
Exact Mass812.32
IUPAC Name2-tert-butyl-5-(3-cyclopropylpyrazol-1-yl)sulfonyl-1-(oxan-4-ylmethyl)benzimidazole;2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazole-5-sulfonyl chloride
SMILESCC(C)(C)c1nc2cc(S(=O)(=O)Cl)ccc2n1CC1CCOCC1.CC(C)(C)c1nc2cc(S(=O)(=O)n3ccc(C4CC4)n3)ccc2n1CC1CCOCC1
InChIInChI=1S/C23H30N4O3S.C17H23ClN2O3S/c1-23(2,3)22-24-20-14-18(31(28,29)27-11-8-19(25-27)17-4-5-17)6-7-21(20)26(22)15-16-9-12-30-13-10-16;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/h6-8,11,14,16-17H,4-5,9-10,12-13,15H2,1-3H3;4-5,10,12H,6-9,11H2,1-3H3
InChIKeyJZUFYFSOQHDIJA-UHFFFAOYSA-N
XLogP7.76
TPSA140.20 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500813.49
LogP ≤ 57.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Related Compounds

1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylpyrazol-3-amine
CID 23659908
2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazole-5-sulfonyl chloride;2-tert-butyl-1-(oxan-4-ylmethyl)-5-pyrrolidin-1-ylsulfonylbenzimidazole
CID 161299296
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
2-tert-butyl-5-(4-methylpyrazol-1-yl)sulfonyl-1-(oxan-4-ylmethyl)benzimidazole
CID 23659708
2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazole-5-sulfonyl chloride;1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-N-cyclopropylpyrazole-4-carboxamide
CID 161316992
2-tert-butyl-5-[(2-chloro-4-pyridinyl)sulfonyl]-1-(oxan-4-ylmethyl)benzimidazole
CID 24794677
2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazole-5-sulfonyl chloride;ethyl (3R)-1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylpiperidine-3-carboxylate
CID 159831875
4-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-1H-pyridin-2-one
CID 24794708
2-tert-butyl-5-(3-methylpiperidin-1-yl)sulfonyl-1-(oxan-4-ylmethyl)benzimidazole
CID 23661000
4-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-1-methylpyridin-2-one
CID 58010533
2-tert-butyl-5-(2-ethylpiperidin-1-yl)sulfonyl-1-(oxan-4-ylmethyl)benzimidazole
CID 23661174
1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-N-propan-2-ylpyrazole-4-carboxamide;1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylpyrazole-4-carboxylic acid
CID 160816801

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-(3-cyclopropylpyrazol-1-yl)sulfonyl-1-(oxan-4-ylmethyl)benzimidazole;2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazole-5-sulfonyl chloride?
The IUPAC name of 2-tert-butyl-5-(3-cyclopropylpyrazol-1-yl)sulfonyl-1-(oxan-4-ylmethyl)benzimidazole;2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazole-5-sulfonyl chloride (CID 159072158) is 2-tert-butyl-5-(3-cyclopropylpyrazol-1-yl)sulfonyl-1-(oxan-4-ylmethyl)benzimidazole;2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazole-5-sulfonyl chloride.
What is the SMILES notation for 2-tert-butyl-5-(3-cyclopropylpyrazol-1-yl)sulfonyl-1-(oxan-4-ylmethyl)benzimidazole;2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazole-5-sulfonyl chloride?
The canonical SMILES for 2-tert-butyl-5-(3-cyclopropylpyrazol-1-yl)sulfonyl-1-(oxan-4-ylmethyl)benzimidazole;2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazole-5-sulfonyl chloride is CC(C)(C)c1nc2cc(S(=O)(=O)Cl)ccc2n1CC1CCOCC1.CC(C)(C)c1nc2cc(S(=O)(=O)n3ccc(C4CC4)n3)ccc2n1CC1CCOCC1.
What is the InChIKey of 2-tert-butyl-5-(3-cyclopropylpyrazol-1-yl)sulfonyl-1-(oxan-4-ylmethyl)benzimidazole;2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazole-5-sulfonyl chloride?
The InChIKey is JZUFYFSOQHDIJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O3S.C17H23ClN2O3S/c1-23(2,3)22-24-20-14-18(31(28,29)27-11-8-19(25-27)17-4-5-17)6-7-21(20)26(22)15-16-9-12-30-13-10-16;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/h6-8,11,14,16-17H,4-5,9-10,12-13,15H2,1-3H3;4-5,10,12H,6-9,11H2,1-3H3.
What are the key properties of 2-tert-butyl-5-(3-cyclopropylpyrazol-1-yl)sulfonyl-1-(oxan-4-ylmethyl)benzimidazole;2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazole-5-sulfonyl chloride?
2-tert-butyl-5-(3-cyclopropylpyrazol-1-yl)sulfonyl-1-(oxan-4-ylmethyl)benzimidazole;2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazole-5-sulfonyl chloride has a molecular weight of 813.49 g/mol, XLogP of 7.76, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-(3-cyclopropylpyrazol-1-yl)sulfonyl-1-(oxan-4-ylmethyl)benzimidazole;2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazole-5-sulfonyl chloride is sourced from PubChem (CID 159072158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).