2-[(3-cyanophenyl)methylsulfanyl]-N,N-diethyl-1-propan-2-ylbenzimidazole-5-sulfonamide

C22H26N4O2S2 — CID 46097856

IUPAC2-[(3-cyanophenyl)methylsulfanyl]-N,N-diethyl-1-propan-2-ylbenzimidazole-5-sulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SCc1cccc(C#N)c1)n2C(C)C
InChIInChI=1S/C22H26N4O2S2/c1-5-25(6-2)30(27,28)19-10-11-21-20(13-19)24-22(26(21)16(3)4)29-15-18-9-7-8-17(12-18)14-23/h7-13,16H,5-6,15H2,1-4H3
InChIKeyCNMRASGLSQVJOA-UHFFFAOYSA-N
MW442.61 g/mol
LogP4.81
Rot. Bonds8

About 2-[(3-cyanophenyl)methylsulfanyl]-N,N-diethyl-1-propan-2-ylbenzimidazole-5-sulfonamide

2-[(3-cyanophenyl)methylsulfanyl]-N,N-diethyl-1-propan-2-ylbenzimidazole-5-sulfonamide (PubChem CID 46097856) has the molecular formula C22H26N4O2S2 and a molecular weight of 442.61 g/mol. Its IUPAC name is 2-[(3-cyanophenyl)methylsulfanyl]-N,N-diethyl-1-propan-2-ylbenzimidazole-5-sulfonamide.

Molecular Properties

Compound Name2-[(3-cyanophenyl)methylsulfanyl]-N,N-diethyl-1-propan-2-ylbenzimidazole-5-sulfonamide
PubChem CID46097856
Molecular FormulaC22H26N4O2S2
Molecular Weight442.61 g/mol
Exact Mass442.15
IUPAC Name2-[(3-cyanophenyl)methylsulfanyl]-N,N-diethyl-1-propan-2-ylbenzimidazole-5-sulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SCc1cccc(C#N)c1)n2C(C)C
InChIInChI=1S/C22H26N4O2S2/c1-5-25(6-2)30(27,28)19-10-11-21-20(13-19)24-22(26(21)16(3)4)29-15-18-9-7-8-17(12-18)14-23/h7-13,16H,5-6,15H2,1-4H3
InChIKeyCNMRASGLSQVJOA-UHFFFAOYSA-N
XLogP4.81
TPSA78.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.61
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N,N-diethyl-1-propan-2-yl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]benzimidazole-5-sulfonamide
CID 46097942
2-[(2,4-difluorophenyl)methylsulfanyl]-N,N-diethyl-1-propan-2-ylbenzimidazole-5-sulfonamide
CID 46097915
2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-N,N-diethyl-1-propan-2-ylbenzimidazole-5-sulfonamide
CID 46097946
3-[(5-morpholin-4-ylsulfonyl-1-propylbenzimidazol-2-yl)sulfanylmethyl]benzonitrile
CID 46096075
N,N-diethyl-1-(furan-2-ylmethyl)-2-[(3-methylphenyl)methylsulfanyl]benzimidazole-5-sulfonamide
CID 46097930
3-[(1-ethylbenzimidazol-2-yl)sulfanylmethyl]benzonitrile
CID 17017814
2-[(3-methylphenyl)methylsulfanyl]-1-propan-2-ylbenzimidazole
CID 10827803
2-[5-cyano-2-[(3-methoxycarbonylphenyl)methylsulfanyl]benzimidazol-1-yl]-3,3-dimethylbutanoic acid
CID 69316948
N,N-diethyl-1-(oxolan-2-ylmethyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]benzimidazole-5-sulfonamide
CID 46097891
3-[[1-(3-ethoxypropyl)-5-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzimidazol-2-yl]sulfanylmethyl]benzonitrile
CID 92773382
3-[[1-(3-ethoxypropyl)-5-(3-methylpiperidin-1-yl)sulfonylbenzimidazol-2-yl]sulfanylmethyl]benzonitrile
CID 46096297
methyl 2-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]sulfanylpropanoate
CID 42971502

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyanophenyl)methylsulfanyl]-N,N-diethyl-1-propan-2-ylbenzimidazole-5-sulfonamide?
The IUPAC name of 2-[(3-cyanophenyl)methylsulfanyl]-N,N-diethyl-1-propan-2-ylbenzimidazole-5-sulfonamide (CID 46097856) is 2-[(3-cyanophenyl)methylsulfanyl]-N,N-diethyl-1-propan-2-ylbenzimidazole-5-sulfonamide.
What is the SMILES notation for 2-[(3-cyanophenyl)methylsulfanyl]-N,N-diethyl-1-propan-2-ylbenzimidazole-5-sulfonamide?
The canonical SMILES for 2-[(3-cyanophenyl)methylsulfanyl]-N,N-diethyl-1-propan-2-ylbenzimidazole-5-sulfonamide is CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SCc1cccc(C#N)c1)n2C(C)C.
What is the InChIKey of 2-[(3-cyanophenyl)methylsulfanyl]-N,N-diethyl-1-propan-2-ylbenzimidazole-5-sulfonamide?
The InChIKey is CNMRASGLSQVJOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2S2/c1-5-25(6-2)30(27,28)19-10-11-21-20(13-19)24-22(26(21)16(3)4)29-15-18-9-7-8-17(12-18)14-23/h7-13,16H,5-6,15H2,1-4H3.
What are the key properties of 2-[(3-cyanophenyl)methylsulfanyl]-N,N-diethyl-1-propan-2-ylbenzimidazole-5-sulfonamide?
2-[(3-cyanophenyl)methylsulfanyl]-N,N-diethyl-1-propan-2-ylbenzimidazole-5-sulfonamide has a molecular weight of 442.61 g/mol, XLogP of 4.81, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyanophenyl)methylsulfanyl]-N,N-diethyl-1-propan-2-ylbenzimidazole-5-sulfonamide is sourced from PubChem (CID 46097856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).