4-amino-N-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-4-yl]-N-ethylbenzenesulfonamide

C25H34N4O3S — CID 91606512

IUPAC4-amino-N-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-4-yl]-N-ethylbenzenesulfonamide
SMILESCCN(c1cccc2c1nc(C(C)(C)C)n2CC1CCOCC1)S(=O)(=O)c1ccc(N)cc1
InChIInChI=1S/C25H34N4O3S/c1-5-29(33(30,31)20-11-9-19(26)10-12-20)22-8-6-7-21-23(22)27-24(25(2,3)4)28(21)17-18-13-15-32-16-14-18/h6-12,18H,5,13-17,26H2,1-4H3
InChIKeyKDCXOZMKXDITGS-UHFFFAOYSA-N
MW470.64 g/mol
LogP4.56
Rot. Bonds6

About 4-amino-N-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-4-yl]-N-ethylbenzenesulfonamide

4-amino-N-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-4-yl]-N-ethylbenzenesulfonamide (PubChem CID 91606512) has the molecular formula C25H34N4O3S and a molecular weight of 470.64 g/mol. Its IUPAC name is 4-amino-N-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-4-yl]-N-ethylbenzenesulfonamide.

Molecular Properties

Compound Name4-amino-N-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-4-yl]-N-ethylbenzenesulfonamide
PubChem CID91606512
Molecular FormulaC25H34N4O3S
Molecular Weight470.64 g/mol
Exact Mass470.24
IUPAC Name4-amino-N-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-4-yl]-N-ethylbenzenesulfonamide
SMILESCCN(c1cccc2c1nc(C(C)(C)C)n2CC1CCOCC1)S(=O)(=O)c1ccc(N)cc1
InChIInChI=1S/C25H34N4O3S/c1-5-29(33(30,31)20-11-9-19(26)10-12-20)22-8-6-7-21-23(22)27-24(25(2,3)4)28(21)17-18-13-15-32-16-14-18/h6-12,18H,5,13-17,26H2,1-4H3
InChIKeyKDCXOZMKXDITGS-UHFFFAOYSA-N
XLogP4.56
TPSA90.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.64
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-N-methylbenzenesulfonamide
CID 11282152
4-[4-[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-ethylsulfamoyl]anilino]-4-oxobutanoic acid
CID 69261442
4-amino-N-[2-(2-methoxypropan-2-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-N-methylbenzenesulfonamide
CID 58836953
4-amino-N-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-N-methylbenzenesulfonamide
CID 11408421
1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylpyrazol-3-amine
CID 23659908
2-tert-butyl-5-[(2-chloro-4-pyridinyl)sulfonyl]-1-(oxan-4-ylmethyl)benzimidazole
CID 24794677
4-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-1H-pyridin-2-one
CID 24794708
2-tert-butyl-1-(cyclobutylmethyl)benzimidazole-4-carboxylic acid
CID 115543040
2-tert-butyl-5-(2-ethylpiperidin-1-yl)sulfonyl-1-(oxan-4-ylmethyl)benzimidazole
CID 23661174
N-[2-(1,1-difluoroethyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-N-methylbenzenesulfonamide
CID 11385374
4-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-1-methylpyridin-2-one
CID 58010533
N-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-N-methyl-4-(1,2-oxazolidine-2-carbonyl)benzenesulfonamide
CID 11577453

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-4-yl]-N-ethylbenzenesulfonamide?
The IUPAC name of 4-amino-N-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-4-yl]-N-ethylbenzenesulfonamide (CID 91606512) is 4-amino-N-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-4-yl]-N-ethylbenzenesulfonamide.
What is the SMILES notation for 4-amino-N-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-4-yl]-N-ethylbenzenesulfonamide?
The canonical SMILES for 4-amino-N-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-4-yl]-N-ethylbenzenesulfonamide is CCN(c1cccc2c1nc(C(C)(C)C)n2CC1CCOCC1)S(=O)(=O)c1ccc(N)cc1.
What is the InChIKey of 4-amino-N-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-4-yl]-N-ethylbenzenesulfonamide?
The InChIKey is KDCXOZMKXDITGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O3S/c1-5-29(33(30,31)20-11-9-19(26)10-12-20)22-8-6-7-21-23(22)27-24(25(2,3)4)28(21)17-18-13-15-32-16-14-18/h6-12,18H,5,13-17,26H2,1-4H3.
What are the key properties of 4-amino-N-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-4-yl]-N-ethylbenzenesulfonamide?
4-amino-N-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-4-yl]-N-ethylbenzenesulfonamide has a molecular weight of 470.64 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-4-yl]-N-ethylbenzenesulfonamide is sourced from PubChem (CID 91606512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).