2-[1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylazetidin-3-yl]acetic acid;2-[1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylazetidin-3-yl]-N-ethylacetamide

C46H67N7O9S2 — CID 161084826

IUPAC2-[1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylazetidin-3-yl]acetic acid;2-[1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylazetidin-3-yl]-N-ethylacetamide
SMILESCC(C)(C)c1nc2cc(S(=O)(=O)N3CC(CC(=O)O)C3)ccc2n1CC1CCOCC1.CCNC(=O)CC1CN(S(=O)(=O)c2ccc3c(c2)nc(C(C)(C)C)n3CC2CCOCC2)C1
InChIInChI=1S/C24H36N4O4S.C22H31N3O5S/c1-5-25-22(29)12-18-14-27(15-18)33(30,31)19-6-7-21-20(13-19)26-23(24(2,3)4)28(21)16-17-8-10-32-11-9-17;1-22(2,3)21-23-18-11-17(31(28,29)24-12-16(13-24)10-20(26)27)4-5-19(18)25(21)14-15-6-8-30-9-7-15/h6-7,13,17-18H,5,8-12,14-16H2,1-4H3,(H,25,29);4-5,11,15-16H,6-10,12-14H2,1-3H3,(H,26,27)
InChIKeyUGJDSARUBRHEBT-UHFFFAOYSA-N
MW926.22 g/mol
LogP5.76
Rot. Bonds13

About 2-[1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylazetidin-3-yl]acetic acid;2-[1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylazetidin-3-yl]-N-ethylacetamide

2-[1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylazetidin-3-yl]acetic acid;2-[1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylazetidin-3-yl]-N-ethylacetamide (PubChem CID 161084826) has the molecular formula C46H67N7O9S2 and a molecular weight of 926.22 g/mol. Its IUPAC name is 2-[1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylazetidin-3-yl]acetic acid;2-[1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylazetidin-3-yl]-N-ethylacetamide.

Molecular Properties

Compound Name2-[1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylazetidin-3-yl]acetic acid;2-[1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylazetidin-3-yl]-N-ethylacetamide
PubChem CID161084826
Molecular FormulaC46H67N7O9S2
Molecular Weight926.22 g/mol
Exact Mass925.44
IUPAC Name2-[1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylazetidin-3-yl]acetic acid;2-[1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylazetidin-3-yl]-N-ethylacetamide
SMILESCC(C)(C)c1nc2cc(S(=O)(=O)N3CC(CC(=O)O)C3)ccc2n1CC1CCOCC1.CCNC(=O)CC1CN(S(=O)(=O)c2ccc3c(c2)nc(C(C)(C)C)n3CC2CCOCC2)C1
InChIInChI=1S/C24H36N4O4S.C22H31N3O5S/c1-5-25-22(29)12-18-14-27(15-18)33(30,31)19-6-7-21-20(13-19)26-23(24(2,3)4)28(21)16-17-8-10-32-11-9-17;1-22(2,3)21-23-18-11-17(31(28,29)24-12-16(13-24)10-20(26)27)4-5-19(18)25(21)14-15-6-8-30-9-7-15/h6-7,13,17-18H,5,8-12,14-16H2,1-4H3,(H,25,29);4-5,11,15-16H,6-10,12-14H2,1-3H3,(H,26,27)
InChIKeyUGJDSARUBRHEBT-UHFFFAOYSA-N
XLogP5.76
TPSA195.26 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500926.22
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 2-[1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylazetidin-3-yl]acetic acid;2-[1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylazetidin-3-yl]-N-ethylacetamide with MolForge

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Related Compounds

2-tert-butyl-5-(3-methylpiperidin-1-yl)sulfonyl-1-(oxan-4-ylmethyl)benzimidazole
CID 23661000
1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-N-propan-2-ylpyrrolidine-3-carboxamide;1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylpyrrolidine-3-carboxylic acid
CID 160880672
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-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
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]sulfonylpyrazol-3-amine
CID 23659908
2-tert-butyl-5-(4-methylpyrazol-1-yl)sulfonyl-1-(oxan-4-ylmethyl)benzimidazole
CID 23659708
N-ethyl-1-[2-(2-methylbutan-2-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylpyrazole-4-carboxamide
CID 23660487
N-methyl-1-[2-(2-methylbutan-2-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylpyrrole-3-carboxamide
CID 23660663
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
4-[4-[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-ethylsulfamoyl]anilino]-4-oxobutanoic acid
CID 69261442

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylazetidin-3-yl]acetic acid;2-[1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylazetidin-3-yl]-N-ethylacetamide?
The IUPAC name of 2-[1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylazetidin-3-yl]acetic acid;2-[1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylazetidin-3-yl]-N-ethylacetamide (CID 161084826) is 2-[1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylazetidin-3-yl]acetic acid;2-[1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylazetidin-3-yl]-N-ethylacetamide.
What is the SMILES notation for 2-[1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylazetidin-3-yl]acetic acid;2-[1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylazetidin-3-yl]-N-ethylacetamide?
The canonical SMILES for 2-[1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylazetidin-3-yl]acetic acid;2-[1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylazetidin-3-yl]-N-ethylacetamide is CC(C)(C)c1nc2cc(S(=O)(=O)N3CC(CC(=O)O)C3)ccc2n1CC1CCOCC1.CCNC(=O)CC1CN(S(=O)(=O)c2ccc3c(c2)nc(C(C)(C)C)n3CC2CCOCC2)C1.
What is the InChIKey of 2-[1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylazetidin-3-yl]acetic acid;2-[1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylazetidin-3-yl]-N-ethylacetamide?
The InChIKey is UGJDSARUBRHEBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N4O4S.C22H31N3O5S/c1-5-25-22(29)12-18-14-27(15-18)33(30,31)19-6-7-21-20(13-19)26-23(24(2,3)4)28(21)16-17-8-10-32-11-9-17;1-22(2,3)21-23-18-11-17(31(28,29)24-12-16(13-24)10-20(26)27)4-5-19(18)25(21)14-15-6-8-30-9-7-15/h6-7,13,17-18H,5,8-12,14-16H2,1-4H3,(H,25,29);4-5,11,15-16H,6-10,12-14H2,1-3H3,(H,26,27).
What are the key properties of 2-[1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylazetidin-3-yl]acetic acid;2-[1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylazetidin-3-yl]-N-ethylacetamide?
2-[1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylazetidin-3-yl]acetic acid;2-[1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylazetidin-3-yl]-N-ethylacetamide has a molecular weight of 926.22 g/mol, XLogP of 5.76, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylazetidin-3-yl]acetic acid;2-[1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylazetidin-3-yl]-N-ethylacetamide is sourced from PubChem (CID 161084826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).