4-amino-N-[2-(2-methoxypropan-2-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-N-methylbenzenesulfonamide

C24H32N4O4S — CID 58836953

IUPAC4-amino-N-[2-(2-methoxypropan-2-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-N-methylbenzenesulfonamide
SMILESCOC(C)(C)c1nc2cc(N(C)S(=O)(=O)c3ccc(N)cc3)ccc2n1CC1CCOCC1
InChIInChI=1S/C24H32N4O4S/c1-24(2,31-4)23-26-21-15-19(27(3)33(29,30)20-8-5-18(25)6-9-20)7-10-22(21)28(23)16-17-11-13-32-14-12-17/h5-10,15,17H,11-14,16,25H2,1-4H3
InChIKeyDWOOJUCLMYVZRO-UHFFFAOYSA-N
MW472.61 g/mol
LogP3.75
Rot. Bonds7

About 4-amino-N-[2-(2-methoxypropan-2-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-N-methylbenzenesulfonamide

4-amino-N-[2-(2-methoxypropan-2-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-N-methylbenzenesulfonamide (PubChem CID 58836953) has the molecular formula C24H32N4O4S and a molecular weight of 472.61 g/mol. Its IUPAC name is 4-amino-N-[2-(2-methoxypropan-2-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-amino-N-[2-(2-methoxypropan-2-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-N-methylbenzenesulfonamide
PubChem CID58836953
Molecular FormulaC24H32N4O4S
Molecular Weight472.61 g/mol
Exact Mass472.21
IUPAC Name4-amino-N-[2-(2-methoxypropan-2-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-N-methylbenzenesulfonamide
SMILESCOC(C)(C)c1nc2cc(N(C)S(=O)(=O)c3ccc(N)cc3)ccc2n1CC1CCOCC1
InChIInChI=1S/C24H32N4O4S/c1-24(2,31-4)23-26-21-15-19(27(3)33(29,30)20-8-5-18(25)6-9-20)7-10-22(21)28(23)16-17-11-13-32-14-12-17/h5-10,15,17H,11-14,16,25H2,1-4H3
InChIKeyDWOOJUCLMYVZRO-UHFFFAOYSA-N
XLogP3.75
TPSA99.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.61
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[4-[[2-(2-methoxypropan-2-yl)-1-[2-(oxan-4-yl)ethyl]benzimidazol-5-yl]-methylsulfamoyl]phenyl]acetamide
CID 163690323
4-amino-N-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-N-methylbenzenesulfonamide
CID 11408421
N-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-N-methylbenzenesulfonamide
CID 11282152
N-[2-(1,1-difluoroethyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-N-methylbenzenesulfonamide
CID 11385374
N-[3-hydroxy-4-[[2-(2-methoxypropan-2-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylsulfamoyl]phenyl]acetamide
CID 11478105
4-amino-N-[2-(1,1-difluoroethyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-N-methylbenzenesulfonamide;N-[4-[[2-(1,1-difluoroethyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylsulfamoyl]phenyl]-3-methylbutanamide
CID 157189595
N-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-N-methyl-4-(1,2-oxazolidine-2-carbonyl)benzenesulfonamide
CID 11577453
N-ethyl-2-(2-methoxypropan-2-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-amine;N-ethyl-N-[2-(2-methoxypropan-2-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-4-nitrobenzenesulfonamide
CID 159508593
[2-[methyl-[1-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzimidazol-5-yl]sulfamoyl]phenyl]urea
CID 90921357
4-amino-N-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-N-methylbenzenesulfonamide;2-bromo-N-[4-[[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-methylsulfamoyl]phenyl]acetamide
CID 160927804
(Z)-3-[[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylsulfamoyl]amino]prop-2-enimidamide
CID 163445966
1-[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylsulfamoyl]azetidine-3-carboxylic acid
CID 91460805

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[2-(2-methoxypropan-2-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-N-methylbenzenesulfonamide?
The IUPAC name of 4-amino-N-[2-(2-methoxypropan-2-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-N-methylbenzenesulfonamide (CID 58836953) is 4-amino-N-[2-(2-methoxypropan-2-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-amino-N-[2-(2-methoxypropan-2-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-N-methylbenzenesulfonamide?
The canonical SMILES for 4-amino-N-[2-(2-methoxypropan-2-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-N-methylbenzenesulfonamide is COC(C)(C)c1nc2cc(N(C)S(=O)(=O)c3ccc(N)cc3)ccc2n1CC1CCOCC1.
What is the InChIKey of 4-amino-N-[2-(2-methoxypropan-2-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-N-methylbenzenesulfonamide?
The InChIKey is DWOOJUCLMYVZRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O4S/c1-24(2,31-4)23-26-21-15-19(27(3)33(29,30)20-8-5-18(25)6-9-20)7-10-22(21)28(23)16-17-11-13-32-14-12-17/h5-10,15,17H,11-14,16,25H2,1-4H3.
What are the key properties of 4-amino-N-[2-(2-methoxypropan-2-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-N-methylbenzenesulfonamide?
4-amino-N-[2-(2-methoxypropan-2-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-N-methylbenzenesulfonamide has a molecular weight of 472.61 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[2-(2-methoxypropan-2-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 58836953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).