N,N,1-triethyl-2-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylbenzimidazole-5-sulfonamide

C24H34N4O4S2 — CID 16544112

IUPACN,N,1-triethyl-2-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylbenzimidazole-5-sulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SCC(=O)c1cc(C)n(CCOC)c1C)n2CC
InChIInChI=1S/C24H34N4O4S2/c1-7-26(8-2)34(30,31)19-10-11-22-21(15-19)25-24(27(22)9-3)33-16-23(29)20-14-17(4)28(18(20)5)12-13-32-6/h10-11,14-15H,7-9,12-13,16H2,1-6H3
InChIKeyPZBBBSGOAOKDLC-UHFFFAOYSA-N
MW506.69 g/mol
LogP4.13
Rot. Bonds12

About N,N,1-triethyl-2-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylbenzimidazole-5-sulfonamide

N,N,1-triethyl-2-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylbenzimidazole-5-sulfonamide (PubChem CID 16544112) has the molecular formula C24H34N4O4S2 and a molecular weight of 506.69 g/mol. Its IUPAC name is N,N,1-triethyl-2-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylbenzimidazole-5-sulfonamide.

Molecular Properties

Compound NameN,N,1-triethyl-2-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylbenzimidazole-5-sulfonamide
PubChem CID16544112
Molecular FormulaC24H34N4O4S2
Molecular Weight506.69 g/mol
Exact Mass506.20
IUPAC NameN,N,1-triethyl-2-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylbenzimidazole-5-sulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SCC(=O)c1cc(C)n(CCOC)c1C)n2CC
InChIInChI=1S/C24H34N4O4S2/c1-7-26(8-2)34(30,31)19-10-11-22-21(15-19)25-24(27(22)9-3)33-16-23(29)20-14-17(4)28(18(20)5)12-13-32-6/h10-11,14-15H,7-9,12-13,16H2,1-6H3
InChIKeyPZBBBSGOAOKDLC-UHFFFAOYSA-N
XLogP4.13
TPSA86.43 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.69
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

N,N,1-triethyl-2-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]sulfanylbenzimidazole-5-sulfonamide
CID 3948644
ethyl 2-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]sulfanyl-1-ethylbenzimidazole-5-carboxylate
CID 7845804
2-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]sulfanyl-N-propan-2-ylacetamide
CID 4816472
methyl 2-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]sulfanylpropanoate
CID 42971502
2-[2-(2-acetylphenoxy)ethylsulfanyl]-N,N,1-triethylbenzimidazole-5-sulfonamide
CID 16544139
2-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]sulfanyl-N-[(2R)-pentan-2-yl]acetamide
CID 26502134
7-chloro-3-(2-methoxyethyl)-2-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylquinazolin-4-one
CID 2611042
N-benzyl-N-tert-butyl-2-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]sulfanylacetamide
CID 16544116
2-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]sulfanyl-N-(2,4-dimethoxyphenyl)acetamide
CID 4676306
2-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]sulfanyl-N-[(1R)-1-phenylethyl]acetamide
CID 40589321
7-chloro-2-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)quinazolin-4-one
CID 2611191
3-[2-[di(propan-2-yl)amino]ethyl]-2-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylquinazolin-4-one
CID 55320778

Frequently Asked Questions

What is the IUPAC name of N,N,1-triethyl-2-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylbenzimidazole-5-sulfonamide?
The IUPAC name of N,N,1-triethyl-2-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylbenzimidazole-5-sulfonamide (CID 16544112) is N,N,1-triethyl-2-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylbenzimidazole-5-sulfonamide.
What is the SMILES notation for N,N,1-triethyl-2-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylbenzimidazole-5-sulfonamide?
The canonical SMILES for N,N,1-triethyl-2-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylbenzimidazole-5-sulfonamide is CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SCC(=O)c1cc(C)n(CCOC)c1C)n2CC.
What is the InChIKey of N,N,1-triethyl-2-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylbenzimidazole-5-sulfonamide?
The InChIKey is PZBBBSGOAOKDLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O4S2/c1-7-26(8-2)34(30,31)19-10-11-22-21(15-19)25-24(27(22)9-3)33-16-23(29)20-14-17(4)28(18(20)5)12-13-32-6/h10-11,14-15H,7-9,12-13,16H2,1-6H3.
What are the key properties of N,N,1-triethyl-2-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylbenzimidazole-5-sulfonamide?
N,N,1-triethyl-2-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylbenzimidazole-5-sulfonamide has a molecular weight of 506.69 g/mol, XLogP of 4.13, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,1-triethyl-2-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylbenzimidazole-5-sulfonamide is sourced from PubChem (CID 16544112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).