N-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-N-methyl-4-propanoylpiperazine-1-sulfonamide

C25H39N5O4S — CID 11691914

IUPACN-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-N-methyl-4-propanoylpiperazine-1-sulfonamide
SMILESCCC(=O)N1CCN(S(=O)(=O)N(C)c2ccc3c(c2)nc(C(C)(C)C)n3CC2CCOCC2)CC1
InChIInChI=1S/C25H39N5O4S/c1-6-23(31)28-11-13-29(14-12-28)35(32,33)27(5)20-7-8-22-21(17-20)26-24(25(2,3)4)30(22)18-19-9-15-34-16-10-19/h7-8,17,19H,6,9-16,18H2,1-5H3
InChIKeyCOCCNZVICBCTEO-UHFFFAOYSA-N
MW505.69 g/mol
LogP3.00
Rot. Bonds6

About N-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-N-methyl-4-propanoylpiperazine-1-sulfonamide

N-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-N-methyl-4-propanoylpiperazine-1-sulfonamide (PubChem CID 11691914) has the molecular formula C25H39N5O4S and a molecular weight of 505.69 g/mol. Its IUPAC name is N-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-N-methyl-4-propanoylpiperazine-1-sulfonamide.

Molecular Properties

Compound NameN-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-N-methyl-4-propanoylpiperazine-1-sulfonamide
PubChem CID11691914
Molecular FormulaC25H39N5O4S
Molecular Weight505.69 g/mol
Exact Mass505.27
IUPAC NameN-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-N-methyl-4-propanoylpiperazine-1-sulfonamide
SMILESCCC(=O)N1CCN(S(=O)(=O)N(C)c2ccc3c(c2)nc(C(C)(C)C)n3CC2CCOCC2)CC1
InChIInChI=1S/C25H39N5O4S/c1-6-23(31)28-11-13-29(14-12-28)35(32,33)27(5)20-7-8-22-21(17-20)26-24(25(2,3)4)30(22)18-19-9-15-34-16-10-19/h7-8,17,19H,6,9-16,18H2,1-5H3
InChIKeyCOCCNZVICBCTEO-UHFFFAOYSA-N
XLogP3.00
TPSA87.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.69
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylsulfamoyl]-N-(2-methylbutan-2-yl)piperazine-1-carboxamide
CID 143204220
1-[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylsulfamoyl]azetidine-3-carboxylic acid
CID 91460805
N-[1-[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylsulfamoyl]azetidin-3-yl]propanamide
CID 11511525
1-[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylsulfamoyl]-N-ethylpyrazole-3-carboxamide
CID 69348187
N-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-N-methylbenzenesulfonamide
CID 11282152
N-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-N-methyl-4-(1,2-oxazolidine-2-carbonyl)benzenesulfonamide
CID 11577453
1-[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylsulfamoyl]-N-cyclopropylimidazole-4-carboxamide
CID 69344338
4-[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylamino]sulfanylbenzoic acid
CID 143203889
(Z)-3-[[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylsulfamoyl]amino]prop-2-enimidamide
CID 163445966
2-tert-butyl-1-(oxepan-4-ylmethyl)benzimidazole-5-carboxylic acid
CID 142972998
N-[2-(1,1-difluoroethyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-N,3-dimethyl-2H-imidazole-1-sulfonamide
CID 162582513
N-[2-(1,1-difluoroethyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-N-methylbenzenesulfonamide
CID 11385374

Frequently Asked Questions

What is the IUPAC name of N-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-N-methyl-4-propanoylpiperazine-1-sulfonamide?
The IUPAC name of N-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-N-methyl-4-propanoylpiperazine-1-sulfonamide (CID 11691914) is N-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-N-methyl-4-propanoylpiperazine-1-sulfonamide.
What is the SMILES notation for N-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-N-methyl-4-propanoylpiperazine-1-sulfonamide?
The canonical SMILES for N-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-N-methyl-4-propanoylpiperazine-1-sulfonamide is CCC(=O)N1CCN(S(=O)(=O)N(C)c2ccc3c(c2)nc(C(C)(C)C)n3CC2CCOCC2)CC1.
What is the InChIKey of N-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-N-methyl-4-propanoylpiperazine-1-sulfonamide?
The InChIKey is COCCNZVICBCTEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N5O4S/c1-6-23(31)28-11-13-29(14-12-28)35(32,33)27(5)20-7-8-22-21(17-20)26-24(25(2,3)4)30(22)18-19-9-15-34-16-10-19/h7-8,17,19H,6,9-16,18H2,1-5H3.
What are the key properties of N-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-N-methyl-4-propanoylpiperazine-1-sulfonamide?
N-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-N-methyl-4-propanoylpiperazine-1-sulfonamide has a molecular weight of 505.69 g/mol, XLogP of 3.00, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-N-methyl-4-propanoylpiperazine-1-sulfonamide is sourced from PubChem (CID 11691914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).