N-(3,3-dimethyl-1-methylsulfonylbutan-2-yl)-3-(3-hydroxybutyl)-2-oxobenzimidazole-1-carboxamide;ethane

C21H35N3O5S — CID 143291433

IUPACN-(3,3-dimethyl-1-methylsulfonylbutan-2-yl)-3-(3-hydroxybutyl)-2-oxobenzimidazole-1-carboxamide;ethane
SMILESCC.CC(O)CCn1c(=O)n(C(=O)NC(CS(C)(=O)=O)C(C)(C)C)c2ccccc21
InChIInChI=1S/C19H29N3O5S.C2H6/c1-13(23)10-11-21-14-8-6-7-9-15(14)22(18(21)25)17(24)20-16(19(2,3)4)12-28(5,26)27;1-2/h6-9,13,16,23H,10-12H2,1-5H3,(H,20,24);1-2H3
InChIKeyWKPCFUWWIKHRJX-UHFFFAOYSA-N
MW441.59 g/mol
LogP2.62
Rot. Bonds6

About N-(3,3-dimethyl-1-methylsulfonylbutan-2-yl)-3-(3-hydroxybutyl)-2-oxobenzimidazole-1-carboxamide;ethane

N-(3,3-dimethyl-1-methylsulfonylbutan-2-yl)-3-(3-hydroxybutyl)-2-oxobenzimidazole-1-carboxamide;ethane (PubChem CID 143291433) has the molecular formula C21H35N3O5S and a molecular weight of 441.59 g/mol. Its IUPAC name is N-(3,3-dimethyl-1-methylsulfonylbutan-2-yl)-3-(3-hydroxybutyl)-2-oxobenzimidazole-1-carboxamide;ethane.

Molecular Properties

Compound NameN-(3,3-dimethyl-1-methylsulfonylbutan-2-yl)-3-(3-hydroxybutyl)-2-oxobenzimidazole-1-carboxamide;ethane
PubChem CID143291433
Molecular FormulaC21H35N3O5S
Molecular Weight441.59 g/mol
Exact Mass441.23
IUPAC NameN-(3,3-dimethyl-1-methylsulfonylbutan-2-yl)-3-(3-hydroxybutyl)-2-oxobenzimidazole-1-carboxamide;ethane
SMILESCC.CC(O)CCn1c(=O)n(C(=O)NC(CS(C)(=O)=O)C(C)(C)C)c2ccccc21
InChIInChI=1S/C19H29N3O5S.C2H6/c1-13(23)10-11-21-14-8-6-7-9-15(14)22(18(21)25)17(24)20-16(19(2,3)4)12-28(5,26)27;1-2/h6-9,13,16,23H,10-12H2,1-5H3,(H,20,24);1-2H3
InChIKeyWKPCFUWWIKHRJX-UHFFFAOYSA-N
XLogP2.62
TPSA110.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.59
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(3,3-dimethyl-1-methylsulfonylbutan-2-yl)-3-(3-hydroxybutyl)-2-oxobenzimidazole-1-carboxamide;ethane?
The IUPAC name of N-(3,3-dimethyl-1-methylsulfonylbutan-2-yl)-3-(3-hydroxybutyl)-2-oxobenzimidazole-1-carboxamide;ethane (CID 143291433) is N-(3,3-dimethyl-1-methylsulfonylbutan-2-yl)-3-(3-hydroxybutyl)-2-oxobenzimidazole-1-carboxamide;ethane.
What is the SMILES notation for N-(3,3-dimethyl-1-methylsulfonylbutan-2-yl)-3-(3-hydroxybutyl)-2-oxobenzimidazole-1-carboxamide;ethane?
The canonical SMILES for N-(3,3-dimethyl-1-methylsulfonylbutan-2-yl)-3-(3-hydroxybutyl)-2-oxobenzimidazole-1-carboxamide;ethane is CC.CC(O)CCn1c(=O)n(C(=O)NC(CS(C)(=O)=O)C(C)(C)C)c2ccccc21.
What is the InChIKey of N-(3,3-dimethyl-1-methylsulfonylbutan-2-yl)-3-(3-hydroxybutyl)-2-oxobenzimidazole-1-carboxamide;ethane?
The InChIKey is WKPCFUWWIKHRJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O5S.C2H6/c1-13(23)10-11-21-14-8-6-7-9-15(14)22(18(21)25)17(24)20-16(19(2,3)4)12-28(5,26)27;1-2/h6-9,13,16,23H,10-12H2,1-5H3,(H,20,24);1-2H3.
What are the key properties of N-(3,3-dimethyl-1-methylsulfonylbutan-2-yl)-3-(3-hydroxybutyl)-2-oxobenzimidazole-1-carboxamide;ethane?
N-(3,3-dimethyl-1-methylsulfonylbutan-2-yl)-3-(3-hydroxybutyl)-2-oxobenzimidazole-1-carboxamide;ethane has a molecular weight of 441.59 g/mol, XLogP of 2.62, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-dimethyl-1-methylsulfonylbutan-2-yl)-3-(3-hydroxybutyl)-2-oxobenzimidazole-1-carboxamide;ethane is sourced from PubChem (CID 143291433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).