2-bromo-N-(1,3-diethyl-2-oxo-6-phenylsulfanylbenzimidazol-5-yl)benzamide

C24H22BrN3O2S — CID 50773135

IUPAC2-bromo-N-(1,3-diethyl-2-oxo-6-phenylsulfanylbenzimidazol-5-yl)benzamide
SMILESCCn1c(=O)n(CC)c2cc(Sc3ccccc3)c(NC(=O)c3ccccc3Br)cc21
InChIInChI=1S/C24H22BrN3O2S/c1-3-27-20-14-19(26-23(29)17-12-8-9-13-18(17)25)22(31-16-10-6-5-7-11-16)15-21(20)28(4-2)24(27)30/h5-15H,3-4H2,1-2H3,(H,26,29)
InChIKeyKXBXFPJDQYNJQZ-UHFFFAOYSA-N
MW496.43 g/mol
LogP6.01
Rot. Bonds6

About 2-bromo-N-(1,3-diethyl-2-oxo-6-phenylsulfanylbenzimidazol-5-yl)benzamide

2-bromo-N-(1,3-diethyl-2-oxo-6-phenylsulfanylbenzimidazol-5-yl)benzamide (PubChem CID 50773135) has the molecular formula C24H22BrN3O2S and a molecular weight of 496.43 g/mol. Its IUPAC name is 2-bromo-N-(1,3-diethyl-2-oxo-6-phenylsulfanylbenzimidazol-5-yl)benzamide.

Molecular Properties

Compound Name2-bromo-N-(1,3-diethyl-2-oxo-6-phenylsulfanylbenzimidazol-5-yl)benzamide
PubChem CID50773135
Molecular FormulaC24H22BrN3O2S
Molecular Weight496.43 g/mol
Exact Mass495.06
IUPAC Name2-bromo-N-(1,3-diethyl-2-oxo-6-phenylsulfanylbenzimidazol-5-yl)benzamide
SMILESCCn1c(=O)n(CC)c2cc(Sc3ccccc3)c(NC(=O)c3ccccc3Br)cc21
InChIInChI=1S/C24H22BrN3O2S/c1-3-27-20-14-19(26-23(29)17-12-8-9-13-18(17)25)22(31-16-10-6-5-7-11-16)15-21(20)28(4-2)24(27)30/h5-15H,3-4H2,1-2H3,(H,26,29)
InChIKeyKXBXFPJDQYNJQZ-UHFFFAOYSA-N
XLogP6.01
TPSA56.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.43
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-N-(1,4-diethyl-7-methyl-2,3-dioxoquinoxalin-6-yl)benzamide
CID 50793038
2-bromo-N-(2-bromo-4-ethylphenyl)benzamide
CID 53268216
2-bromo-N-[2-[(1S)-1-hydroxypropyl]phenyl]benzamide
CID 7337857
4-bromo-1-ethyl-N-(2-phenylsulfanylphenyl)pyrazole-5-carboxamide
CID 4518276
N-(1,3-dimethyl-2-oxo-6-phenylsulfanylbenzimidazol-5-yl)-1,3-benzodioxole-5-carboxamide
CID 35397571
N-(4-methyl-2-phenylsulfanylphenyl)benzamide
CID 164683157
2-bromo-N-[2-(4-ethylpiperazin-1-yl)phenyl]benzamide
CID 39737929
N-(1,3-diethyl-2-oxobenzimidazol-5-yl)-2-nitrobenzamide
CID 2973476
2-bromo-N-(1,4-dimethyl-2,3-dioxo-7-pyrrolidin-1-ylquinoxalin-6-yl)benzamide
CID 50791980
methyl 2-[(2-bromobenzoyl)amino]benzoate
CID 723592
2-[(2-bromobenzoyl)amino]-N-(1-phenylethyl)benzamide
CID 4935078
2-[(2-bromobenzoyl)amino]-N-(4-ethylphenyl)benzamide
CID 1313742

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(1,3-diethyl-2-oxo-6-phenylsulfanylbenzimidazol-5-yl)benzamide?
The IUPAC name of 2-bromo-N-(1,3-diethyl-2-oxo-6-phenylsulfanylbenzimidazol-5-yl)benzamide (CID 50773135) is 2-bromo-N-(1,3-diethyl-2-oxo-6-phenylsulfanylbenzimidazol-5-yl)benzamide.
What is the SMILES notation for 2-bromo-N-(1,3-diethyl-2-oxo-6-phenylsulfanylbenzimidazol-5-yl)benzamide?
The canonical SMILES for 2-bromo-N-(1,3-diethyl-2-oxo-6-phenylsulfanylbenzimidazol-5-yl)benzamide is CCn1c(=O)n(CC)c2cc(Sc3ccccc3)c(NC(=O)c3ccccc3Br)cc21.
What is the InChIKey of 2-bromo-N-(1,3-diethyl-2-oxo-6-phenylsulfanylbenzimidazol-5-yl)benzamide?
The InChIKey is KXBXFPJDQYNJQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrN3O2S/c1-3-27-20-14-19(26-23(29)17-12-8-9-13-18(17)25)22(31-16-10-6-5-7-11-16)15-21(20)28(4-2)24(27)30/h5-15H,3-4H2,1-2H3,(H,26,29).
What are the key properties of 2-bromo-N-(1,3-diethyl-2-oxo-6-phenylsulfanylbenzimidazol-5-yl)benzamide?
2-bromo-N-(1,3-diethyl-2-oxo-6-phenylsulfanylbenzimidazol-5-yl)benzamide has a molecular weight of 496.43 g/mol, XLogP of 6.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(1,3-diethyl-2-oxo-6-phenylsulfanylbenzimidazol-5-yl)benzamide is sourced from PubChem (CID 50773135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).