N-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-4-(hydroxymethyl)-N-methylbenzenesulfinamide

C25H33N3O3S — CID 143203873

IUPACN-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-4-(hydroxymethyl)-N-methylbenzenesulfinamide
SMILESCN(c1ccc2c(c1)nc(C(C)(C)C)n2CC1CCOCC1)S(=O)c1ccc(CO)cc1
InChIInChI=1S/C25H33N3O3S/c1-25(2,3)24-26-22-15-20(27(4)32(30)21-8-5-19(17-29)6-9-21)7-10-23(22)28(24)16-18-11-13-31-14-12-18/h5-10,15,18,29H,11-14,16-17H2,1-4H3
InChIKeyKXJNVXCTLYSCAP-UHFFFAOYSA-N
MW455.62 g/mol
LogP4.41
Rot. Bonds6

About N-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-4-(hydroxymethyl)-N-methylbenzenesulfinamide

N-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-4-(hydroxymethyl)-N-methylbenzenesulfinamide (PubChem CID 143203873) has the molecular formula C25H33N3O3S and a molecular weight of 455.62 g/mol. Its IUPAC name is N-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-4-(hydroxymethyl)-N-methylbenzenesulfinamide.

Molecular Properties

Compound NameN-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-4-(hydroxymethyl)-N-methylbenzenesulfinamide
PubChem CID143203873
Molecular FormulaC25H33N3O3S
Molecular Weight455.62 g/mol
Exact Mass455.22
IUPAC NameN-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-4-(hydroxymethyl)-N-methylbenzenesulfinamide
SMILESCN(c1ccc2c(c1)nc(C(C)(C)C)n2CC1CCOCC1)S(=O)c1ccc(CO)cc1
InChIInChI=1S/C25H33N3O3S/c1-25(2,3)24-26-22-15-20(27(4)32(30)21-8-5-19(17-29)6-9-21)7-10-23(22)28(24)16-18-11-13-31-14-12-18/h5-10,15,18,29H,11-14,16-17H2,1-4H3
InChIKeyKXJNVXCTLYSCAP-UHFFFAOYSA-N
XLogP4.41
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.62
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-tert-butyl-N-cyclohexyl-N-methyl-1-(oxan-4-ylmethyl)benzimidazole-5-sulfinamide
CID 143562037
N-methyl-N-[1-(oxan-4-ylmethyl)-2-propylbenzimidazol-5-yl]benzenesulfinamide
CID 143021986
N-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-N-methylbenzenesulfonamide
CID 11282152
4-[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylamino]sulfanylbenzoic acid
CID 143203889
1-[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylsulfamoyl]azetidine-3-carboxylic acid
CID 91460805
2-tert-butyl-N-methyl-N-[4-(morpholin-4-ylmethyl)phenyl]sulfanyl-1-(oxan-4-ylmethyl)benzimidazol-5-amine
CID 143203870
2-tert-butyl-1-(oxepan-4-ylmethyl)benzimidazole-5-carboxylic acid
CID 142972998
2-[methyl-[1-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzimidazol-5-yl]amino]oxy-2-oxoethanesulfonic acid
CID 150951193
[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-(1,2-oxazolidin-2-yl)methanone
CID 11257254
N-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-N-methyl-4-propanoylpiperazine-1-sulfonamide
CID 11691914
N-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-N-methyl-4-(1,2-oxazolidine-2-carbonyl)benzenesulfonamide
CID 11577453
(Z)-3-[[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylsulfamoyl]amino]prop-2-enimidamide
CID 163445966

Frequently Asked Questions

What is the IUPAC name of N-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-4-(hydroxymethyl)-N-methylbenzenesulfinamide?
The IUPAC name of N-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-4-(hydroxymethyl)-N-methylbenzenesulfinamide (CID 143203873) is N-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-4-(hydroxymethyl)-N-methylbenzenesulfinamide.
What is the SMILES notation for N-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-4-(hydroxymethyl)-N-methylbenzenesulfinamide?
The canonical SMILES for N-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-4-(hydroxymethyl)-N-methylbenzenesulfinamide is CN(c1ccc2c(c1)nc(C(C)(C)C)n2CC1CCOCC1)S(=O)c1ccc(CO)cc1.
What is the InChIKey of N-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-4-(hydroxymethyl)-N-methylbenzenesulfinamide?
The InChIKey is KXJNVXCTLYSCAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O3S/c1-25(2,3)24-26-22-15-20(27(4)32(30)21-8-5-19(17-29)6-9-21)7-10-23(22)28(24)16-18-11-13-31-14-12-18/h5-10,15,18,29H,11-14,16-17H2,1-4H3.
What are the key properties of N-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-4-(hydroxymethyl)-N-methylbenzenesulfinamide?
N-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-4-(hydroxymethyl)-N-methylbenzenesulfinamide has a molecular weight of 455.62 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-4-(hydroxymethyl)-N-methylbenzenesulfinamide is sourced from PubChem (CID 143203873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).