N-[2-tert-butyl-1-[(2-methyloxan-2-yl)methyl]benzimidazol-5-yl]-N-methylbenzenesulfonamide

C25H33N3O3S — CID 71067106

IUPACN-[2-tert-butyl-1-[(2-methyloxan-2-yl)methyl]benzimidazol-5-yl]-N-methylbenzenesulfonamide
SMILESCN(c1ccc2c(c1)nc(C(C)(C)C)n2CC1(C)CCCCO1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C25H33N3O3S/c1-24(2,3)23-26-21-17-19(27(5)32(29,30)20-11-7-6-8-12-20)13-14-22(21)28(23)18-25(4)15-9-10-16-31-25/h6-8,11-14,17H,9-10,15-16,18H2,1-5H3
InChIKeyHIADICIBBJDNHV-UHFFFAOYSA-N
MW455.62 g/mol
LogP5.12
Rot. Bonds5

About N-[2-tert-butyl-1-[(2-methyloxan-2-yl)methyl]benzimidazol-5-yl]-N-methylbenzenesulfonamide

N-[2-tert-butyl-1-[(2-methyloxan-2-yl)methyl]benzimidazol-5-yl]-N-methylbenzenesulfonamide (PubChem CID 71067106) has the molecular formula C25H33N3O3S and a molecular weight of 455.62 g/mol. Its IUPAC name is N-[2-tert-butyl-1-[(2-methyloxan-2-yl)methyl]benzimidazol-5-yl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-tert-butyl-1-[(2-methyloxan-2-yl)methyl]benzimidazol-5-yl]-N-methylbenzenesulfonamide
PubChem CID71067106
Molecular FormulaC25H33N3O3S
Molecular Weight455.62 g/mol
Exact Mass455.22
IUPAC NameN-[2-tert-butyl-1-[(2-methyloxan-2-yl)methyl]benzimidazol-5-yl]-N-methylbenzenesulfonamide
SMILESCN(c1ccc2c(c1)nc(C(C)(C)C)n2CC1(C)CCCCO1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C25H33N3O3S/c1-24(2,3)23-26-21-17-19(27(5)32(29,30)20-11-7-6-8-12-20)13-14-22(21)28(23)18-25(4)15-9-10-16-31-25/h6-8,11-14,17H,9-10,15-16,18H2,1-5H3
InChIKeyHIADICIBBJDNHV-UHFFFAOYSA-N
XLogP5.12
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.62
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-tert-butyl-1-[(2-methyloxan-2-yl)methyl]benzimidazol-5-yl]-N-methylbenzenesulfonamide?
The IUPAC name of N-[2-tert-butyl-1-[(2-methyloxan-2-yl)methyl]benzimidazol-5-yl]-N-methylbenzenesulfonamide (CID 71067106) is N-[2-tert-butyl-1-[(2-methyloxan-2-yl)methyl]benzimidazol-5-yl]-N-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-tert-butyl-1-[(2-methyloxan-2-yl)methyl]benzimidazol-5-yl]-N-methylbenzenesulfonamide?
The canonical SMILES for N-[2-tert-butyl-1-[(2-methyloxan-2-yl)methyl]benzimidazol-5-yl]-N-methylbenzenesulfonamide is CN(c1ccc2c(c1)nc(C(C)(C)C)n2CC1(C)CCCCO1)S(=O)(=O)c1ccccc1.
What is the InChIKey of N-[2-tert-butyl-1-[(2-methyloxan-2-yl)methyl]benzimidazol-5-yl]-N-methylbenzenesulfonamide?
The InChIKey is HIADICIBBJDNHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O3S/c1-24(2,3)23-26-21-17-19(27(5)32(29,30)20-11-7-6-8-12-20)13-14-22(21)28(23)18-25(4)15-9-10-16-31-25/h6-8,11-14,17H,9-10,15-16,18H2,1-5H3.
What are the key properties of N-[2-tert-butyl-1-[(2-methyloxan-2-yl)methyl]benzimidazol-5-yl]-N-methylbenzenesulfonamide?
N-[2-tert-butyl-1-[(2-methyloxan-2-yl)methyl]benzimidazol-5-yl]-N-methylbenzenesulfonamide has a molecular weight of 455.62 g/mol, XLogP of 5.12, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-tert-butyl-1-[(2-methyloxan-2-yl)methyl]benzimidazol-5-yl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 71067106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).