4-tert-butyl-N-[6-(4-chlorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzamide

C26H26ClN3O2S — CID 35397459

IUPAC4-tert-butyl-N-[6-(4-chlorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzamide
SMILESCn1c(=O)n(C)c2cc(Sc3ccc(Cl)cc3)c(NC(=O)c3ccc(C(C)(C)C)cc3)cc21
InChIInChI=1S/C26H26ClN3O2S/c1-26(2,3)17-8-6-16(7-9-17)24(31)28-20-14-21-22(30(5)25(32)29(21)4)15-23(20)33-19-12-10-18(27)11-13-19/h6-15H,1-5H3,(H,28,31)
InChIKeyNUZMTZAPTONCQJ-UHFFFAOYSA-N
MW480.03 g/mol
LogP6.23
Rot. Bonds4

About 4-tert-butyl-N-[6-(4-chlorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzamide

4-tert-butyl-N-[6-(4-chlorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzamide (PubChem CID 35397459) has the molecular formula C26H26ClN3O2S and a molecular weight of 480.03 g/mol. Its IUPAC name is 4-tert-butyl-N-[6-(4-chlorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[6-(4-chlorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzamide
PubChem CID35397459
Molecular FormulaC26H26ClN3O2S
Molecular Weight480.03 g/mol
Exact Mass479.14
IUPAC Name4-tert-butyl-N-[6-(4-chlorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzamide
SMILESCn1c(=O)n(C)c2cc(Sc3ccc(Cl)cc3)c(NC(=O)c3ccc(C(C)(C)C)cc3)cc21
InChIInChI=1S/C26H26ClN3O2S/c1-26(2,3)17-8-6-16(7-9-17)24(31)28-20-14-21-22(30(5)25(32)29(21)4)15-23(20)33-19-12-10-18(27)11-13-19/h6-15H,1-5H3,(H,28,31)
InChIKeyNUZMTZAPTONCQJ-UHFFFAOYSA-N
XLogP6.23
TPSA56.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.03
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1,3-dimethyl-6-(4-methylphenyl)sulfanyl-2-oxobenzimidazol-5-yl]-4-fluorobenzamide
CID 50773255
2-chloro-N-[1,3-dimethyl-6-(4-methylphenyl)sulfanyl-2-oxobenzimidazol-5-yl]benzamide
CID 50773210
2-(4-chlorophenyl)-N-[6-(4-methoxyphenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]acetamide
CID 35397747
4-chloro-N-(1,3-dimethyl-2-oxo-6-propan-2-ylsulfonylbenzimidazol-5-yl)benzamide
CID 50824182
3-methoxy-N-[6-(4-methoxyphenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzamide
CID 35397739
4-tert-butyl-N-(2,4-dichlorophenyl)benzamide
CID 773784
4-tert-butyl-N-[7-(dimethylamino)-1,4-dimethyl-2,3-dioxoquinoxalin-6-yl]benzamide
CID 17252033
4-tert-butyl-N-(4-chloro-2-iodophenyl)benzamide
CID 107640588
N-(2-amino-4-chlorophenyl)-4-tert-butylbenzamide
CID 16777469
1-(4-chlorophenyl)-N-[6-(4-fluorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]methanesulfonamide
CID 50772884
4-chloro-N-(6-cyclohexylsulfonyl-1,3-dimethyl-2-oxobenzimidazol-5-yl)benzamide
CID 50824181
4-chloro-N-[6-(4-methoxyphenyl)sulfonyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzamide
CID 50824244

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[6-(4-chlorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzamide?
The IUPAC name of 4-tert-butyl-N-[6-(4-chlorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzamide (CID 35397459) is 4-tert-butyl-N-[6-(4-chlorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[6-(4-chlorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[6-(4-chlorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzamide is Cn1c(=O)n(C)c2cc(Sc3ccc(Cl)cc3)c(NC(=O)c3ccc(C(C)(C)C)cc3)cc21.
What is the InChIKey of 4-tert-butyl-N-[6-(4-chlorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzamide?
The InChIKey is NUZMTZAPTONCQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN3O2S/c1-26(2,3)17-8-6-16(7-9-17)24(31)28-20-14-21-22(30(5)25(32)29(21)4)15-23(20)33-19-12-10-18(27)11-13-19/h6-15H,1-5H3,(H,28,31).
What are the key properties of 4-tert-butyl-N-[6-(4-chlorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzamide?
4-tert-butyl-N-[6-(4-chlorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzamide has a molecular weight of 480.03 g/mol, XLogP of 6.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[6-(4-chlorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzamide is sourced from PubChem (CID 35397459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).