N-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-N-methyl-4-(1,2-oxazolidine-2-carbonyl)benzenesulfonamide

C28H36N4O5S — CID 11577453

IUPACN-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-N-methyl-4-(1,2-oxazolidine-2-carbonyl)benzenesulfonamide
SMILESCN(c1ccc2c(c1)nc(C(C)(C)C)n2CC1CCOCC1)S(=O)(=O)c1ccc(C(=O)N2CCCO2)cc1
InChIInChI=1S/C28H36N4O5S/c1-28(2,3)27-29-24-18-22(8-11-25(24)31(27)19-20-12-16-36-17-13-20)30(4)38(34,35)23-9-6-21(7-10-23)26(33)32-14-5-15-37-32/h6-11,18,20H,5,12-17,19H2,1-4H3
InChIKeyRJUTXQNKNUIZQP-UHFFFAOYSA-N
MW540.69 g/mol
LogP4.36
Rot. Bonds6

About N-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-N-methyl-4-(1,2-oxazolidine-2-carbonyl)benzenesulfonamide

N-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-N-methyl-4-(1,2-oxazolidine-2-carbonyl)benzenesulfonamide (PubChem CID 11577453) has the molecular formula C28H36N4O5S and a molecular weight of 540.69 g/mol. Its IUPAC name is N-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-N-methyl-4-(1,2-oxazolidine-2-carbonyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-N-methyl-4-(1,2-oxazolidine-2-carbonyl)benzenesulfonamide
PubChem CID11577453
Molecular FormulaC28H36N4O5S
Molecular Weight540.69 g/mol
Exact Mass540.24
IUPAC NameN-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-N-methyl-4-(1,2-oxazolidine-2-carbonyl)benzenesulfonamide
SMILESCN(c1ccc2c(c1)nc(C(C)(C)C)n2CC1CCOCC1)S(=O)(=O)c1ccc(C(=O)N2CCCO2)cc1
InChIInChI=1S/C28H36N4O5S/c1-28(2,3)27-29-24-18-22(8-11-25(24)31(27)19-20-12-16-36-17-13-20)30(4)38(34,35)23-9-6-21(7-10-23)26(33)32-14-5-15-37-32/h6-11,18,20H,5,12-17,19H2,1-4H3
InChIKeyRJUTXQNKNUIZQP-UHFFFAOYSA-N
XLogP4.36
TPSA93.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.69
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[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-methylbenzenesulfonamide
CID 11282152
4-amino-N-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-N-methylbenzenesulfonamide
CID 11408421
4-amino-N-[2-(2-methoxypropan-2-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-N-methylbenzenesulfonamide
CID 58836953
N-[2-(1,1-difluoroethyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-N-methylbenzenesulfonamide
CID 11385374
2-tert-butyl-1-(oxepan-4-ylmethyl)benzimidazole-5-carboxylic acid
CID 142972998
1-[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylsulfamoyl]azetidine-3-carboxylic acid
CID 91460805
N-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-N-methyl-4-propanoylpiperazine-1-sulfonamide
CID 11691914
4-[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylamino]sulfanylbenzoic acid
CID 143203889
4-[[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]-methylsulfamoyl]-N-(2-hydroxyethyl)benzamide
CID 11692587
4-[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylsulfamoyl]-N-(2-methylbutan-2-yl)piperazine-1-carboxamide
CID 143204220
N-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-N,4-dimethyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
CID 11168165

Frequently Asked Questions

What is the IUPAC name of N-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-N-methyl-4-(1,2-oxazolidine-2-carbonyl)benzenesulfonamide?
The IUPAC name of N-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-N-methyl-4-(1,2-oxazolidine-2-carbonyl)benzenesulfonamide (CID 11577453) is N-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-N-methyl-4-(1,2-oxazolidine-2-carbonyl)benzenesulfonamide.
What is the SMILES notation for N-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-N-methyl-4-(1,2-oxazolidine-2-carbonyl)benzenesulfonamide?
The canonical SMILES for N-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-N-methyl-4-(1,2-oxazolidine-2-carbonyl)benzenesulfonamide is CN(c1ccc2c(c1)nc(C(C)(C)C)n2CC1CCOCC1)S(=O)(=O)c1ccc(C(=O)N2CCCO2)cc1.
What is the InChIKey of N-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-N-methyl-4-(1,2-oxazolidine-2-carbonyl)benzenesulfonamide?
The InChIKey is RJUTXQNKNUIZQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O5S/c1-28(2,3)27-29-24-18-22(8-11-25(24)31(27)19-20-12-16-36-17-13-20)30(4)38(34,35)23-9-6-21(7-10-23)26(33)32-14-5-15-37-32/h6-11,18,20H,5,12-17,19H2,1-4H3.
What are the key properties of N-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-N-methyl-4-(1,2-oxazolidine-2-carbonyl)benzenesulfonamide?
N-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-N-methyl-4-(1,2-oxazolidine-2-carbonyl)benzenesulfonamide has a molecular weight of 540.69 g/mol, XLogP of 4.36, 6 rotatable bonds, 0 hydrogen bond donors, and 7 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-(1,2-oxazolidine-2-carbonyl)benzenesulfonamide is sourced from PubChem (CID 11577453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).