2-tert-butyl-N-cyclohexyl-N-methyl-1-(oxan-4-ylmethyl)benzimidazole-5-sulfinamide

C24H37N3O2S — CID 143562037

IUPAC2-tert-butyl-N-cyclohexyl-N-methyl-1-(oxan-4-ylmethyl)benzimidazole-5-sulfinamide
SMILESCN(C1CCCCC1)S(=O)c1ccc2c(c1)nc(C(C)(C)C)n2CC1CCOCC1
InChIInChI=1S/C24H37N3O2S/c1-24(2,3)23-25-21-16-20(30(28)26(4)19-8-6-5-7-9-19)10-11-22(21)27(23)17-18-12-14-29-15-13-18/h10-11,16,18-19H,5-9,12-15,17H2,1-4H3
InChIKeyAQXJTMCQRQQDRW-UHFFFAOYSA-N
MW431.65 g/mol
LogP5.05
Rot. Bonds5

About 2-tert-butyl-N-cyclohexyl-N-methyl-1-(oxan-4-ylmethyl)benzimidazole-5-sulfinamide

2-tert-butyl-N-cyclohexyl-N-methyl-1-(oxan-4-ylmethyl)benzimidazole-5-sulfinamide (PubChem CID 143562037) has the molecular formula C24H37N3O2S and a molecular weight of 431.65 g/mol. Its IUPAC name is 2-tert-butyl-N-cyclohexyl-N-methyl-1-(oxan-4-ylmethyl)benzimidazole-5-sulfinamide.

Molecular Properties

Compound Name2-tert-butyl-N-cyclohexyl-N-methyl-1-(oxan-4-ylmethyl)benzimidazole-5-sulfinamide
PubChem CID143562037
Molecular FormulaC24H37N3O2S
Molecular Weight431.65 g/mol
Exact Mass431.26
IUPAC Name2-tert-butyl-N-cyclohexyl-N-methyl-1-(oxan-4-ylmethyl)benzimidazole-5-sulfinamide
SMILESCN(C1CCCCC1)S(=O)c1ccc2c(c1)nc(C(C)(C)C)n2CC1CCOCC1
InChIInChI=1S/C24H37N3O2S/c1-24(2,3)23-25-21-16-20(30(28)26(4)19-8-6-5-7-9-19)10-11-22(21)27(23)17-18-12-14-29-15-13-18/h10-11,16,18-19H,5-9,12-15,17H2,1-4H3
InChIKeyAQXJTMCQRQQDRW-UHFFFAOYSA-N
XLogP5.05
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.65
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-4-(hydroxymethyl)-N-methylbenzenesulfinamide
CID 143203873
N-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-N-methylbenzenesulfonamide
CID 11282152
2-tert-butyl-1-(oxepan-4-ylmethyl)benzimidazole-5-carboxylic acid
CID 142972998
2-tert-butyl-1-(cyclohexylmethyl)-5-(1-hydroxypyridin-1-ium-4-yl)sulfinylbenzimidazole
CID 162155045
1-[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylsulfamoyl]azetidine-3-carboxylic acid
CID 91460805
2-tert-butyl-1-(oxan-4-ylmethyl)-5-piperidin-1-ylsulfanylbenzimidazole;ethane
CID 143562057
N-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-N,1,2-trimethylimidazole-4-sulfonamide
CID 11465273
4-[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylamino]sulfanylbenzoic acid
CID 143203889
N-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-N,2,2-trimethylpropanamide
CID 11338075
N-[2-(1,1-difluoroethyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-N-methylbenzenesulfonamide
CID 11385374
4-amino-N-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-N-methylbenzenesulfonamide
CID 11408421
[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-(1,2-oxazolidin-2-yl)methanone
CID 11257254

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-N-cyclohexyl-N-methyl-1-(oxan-4-ylmethyl)benzimidazole-5-sulfinamide?
The IUPAC name of 2-tert-butyl-N-cyclohexyl-N-methyl-1-(oxan-4-ylmethyl)benzimidazole-5-sulfinamide (CID 143562037) is 2-tert-butyl-N-cyclohexyl-N-methyl-1-(oxan-4-ylmethyl)benzimidazole-5-sulfinamide.
What is the SMILES notation for 2-tert-butyl-N-cyclohexyl-N-methyl-1-(oxan-4-ylmethyl)benzimidazole-5-sulfinamide?
The canonical SMILES for 2-tert-butyl-N-cyclohexyl-N-methyl-1-(oxan-4-ylmethyl)benzimidazole-5-sulfinamide is CN(C1CCCCC1)S(=O)c1ccc2c(c1)nc(C(C)(C)C)n2CC1CCOCC1.
What is the InChIKey of 2-tert-butyl-N-cyclohexyl-N-methyl-1-(oxan-4-ylmethyl)benzimidazole-5-sulfinamide?
The InChIKey is AQXJTMCQRQQDRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N3O2S/c1-24(2,3)23-25-21-16-20(30(28)26(4)19-8-6-5-7-9-19)10-11-22(21)27(23)17-18-12-14-29-15-13-18/h10-11,16,18-19H,5-9,12-15,17H2,1-4H3.
What are the key properties of 2-tert-butyl-N-cyclohexyl-N-methyl-1-(oxan-4-ylmethyl)benzimidazole-5-sulfinamide?
2-tert-butyl-N-cyclohexyl-N-methyl-1-(oxan-4-ylmethyl)benzimidazole-5-sulfinamide has a molecular weight of 431.65 g/mol, XLogP of 5.05, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-N-cyclohexyl-N-methyl-1-(oxan-4-ylmethyl)benzimidazole-5-sulfinamide is sourced from PubChem (CID 143562037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).