1-ethyl-N,N-dimethyl-2-[(1-prop-2-enylbenzimidazol-2-yl)sulfanylmethyl]benzimidazole-5-sulfonamide

C22H25N5O2S2 — CID 4804937

IUPAC1-ethyl-N,N-dimethyl-2-[(1-prop-2-enylbenzimidazol-2-yl)sulfanylmethyl]benzimidazole-5-sulfonamide
SMILESC=CCn1c(SCc2nc3cc(S(=O)(=O)N(C)C)ccc3n2CC)nc2ccccc21
InChIInChI=1S/C22H25N5O2S2/c1-5-13-27-19-10-8-7-9-17(19)24-22(27)30-15-21-23-18-14-16(31(28,29)25(3)4)11-12-20(18)26(21)6-2/h5,7-12,14H,1,6,13,15H2,2-4H3
InChIKeyMEYFYFXDJFABGL-UHFFFAOYSA-N
MW455.61 g/mol
LogP4.13
Rot. Bonds8

About 1-ethyl-N,N-dimethyl-2-[(1-prop-2-enylbenzimidazol-2-yl)sulfanylmethyl]benzimidazole-5-sulfonamide

1-ethyl-N,N-dimethyl-2-[(1-prop-2-enylbenzimidazol-2-yl)sulfanylmethyl]benzimidazole-5-sulfonamide (PubChem CID 4804937) has the molecular formula C22H25N5O2S2 and a molecular weight of 455.61 g/mol. Its IUPAC name is 1-ethyl-N,N-dimethyl-2-[(1-prop-2-enylbenzimidazol-2-yl)sulfanylmethyl]benzimidazole-5-sulfonamide.

Molecular Properties

Compound Name1-ethyl-N,N-dimethyl-2-[(1-prop-2-enylbenzimidazol-2-yl)sulfanylmethyl]benzimidazole-5-sulfonamide
PubChem CID4804937
Molecular FormulaC22H25N5O2S2
Molecular Weight455.61 g/mol
Exact Mass455.14
IUPAC Name1-ethyl-N,N-dimethyl-2-[(1-prop-2-enylbenzimidazol-2-yl)sulfanylmethyl]benzimidazole-5-sulfonamide
SMILESC=CCn1c(SCc2nc3cc(S(=O)(=O)N(C)C)ccc3n2CC)nc2ccccc21
InChIInChI=1S/C22H25N5O2S2/c1-5-13-27-19-10-8-7-9-17(19)24-22(27)30-15-21-23-18-14-16(31(28,29)25(3)4)11-12-20(18)26(21)6-2/h5,7-12,14H,1,6,13,15H2,2-4H3
InChIKeyMEYFYFXDJFABGL-UHFFFAOYSA-N
XLogP4.13
TPSA73.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.61
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-benzothiazol-2-ylsulfanylmethyl)-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide
CID 4820977
1-ethyl-N,N-dimethyl-2-(quinolin-4-ylsulfanylmethyl)benzimidazole-5-sulfonamide
CID 56583559
1-ethyl-N,N-dimethyl-2-[[1-(2-methylphenyl)imidazol-2-yl]sulfanylmethyl]benzimidazole-5-sulfonamide
CID 16611705
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide
CID 4875935
2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide
CID 16610611
2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide
CID 17420641
2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanylmethyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide
CID 55531803
1-ethyl-2-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-N,N-dimethylbenzimidazole-5-sulfonamide
CID 17412948
[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl N,N-diethylcarbamodithioate
CID 8818959
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide
CID 4875659
1-ethyl-N,N-dimethyl-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzimidazole-5-sulfonamide
CID 24618579
N,N-dimethyl-2-[(4-methylphenyl)sulfanylmethyl]-1-propylbenzimidazole-5-sulfonamide
CID 29114607

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N,N-dimethyl-2-[(1-prop-2-enylbenzimidazol-2-yl)sulfanylmethyl]benzimidazole-5-sulfonamide?
The IUPAC name of 1-ethyl-N,N-dimethyl-2-[(1-prop-2-enylbenzimidazol-2-yl)sulfanylmethyl]benzimidazole-5-sulfonamide (CID 4804937) is 1-ethyl-N,N-dimethyl-2-[(1-prop-2-enylbenzimidazol-2-yl)sulfanylmethyl]benzimidazole-5-sulfonamide.
What is the SMILES notation for 1-ethyl-N,N-dimethyl-2-[(1-prop-2-enylbenzimidazol-2-yl)sulfanylmethyl]benzimidazole-5-sulfonamide?
The canonical SMILES for 1-ethyl-N,N-dimethyl-2-[(1-prop-2-enylbenzimidazol-2-yl)sulfanylmethyl]benzimidazole-5-sulfonamide is C=CCn1c(SCc2nc3cc(S(=O)(=O)N(C)C)ccc3n2CC)nc2ccccc21.
What is the InChIKey of 1-ethyl-N,N-dimethyl-2-[(1-prop-2-enylbenzimidazol-2-yl)sulfanylmethyl]benzimidazole-5-sulfonamide?
The InChIKey is MEYFYFXDJFABGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O2S2/c1-5-13-27-19-10-8-7-9-17(19)24-22(27)30-15-21-23-18-14-16(31(28,29)25(3)4)11-12-20(18)26(21)6-2/h5,7-12,14H,1,6,13,15H2,2-4H3.
What are the key properties of 1-ethyl-N,N-dimethyl-2-[(1-prop-2-enylbenzimidazol-2-yl)sulfanylmethyl]benzimidazole-5-sulfonamide?
1-ethyl-N,N-dimethyl-2-[(1-prop-2-enylbenzimidazol-2-yl)sulfanylmethyl]benzimidazole-5-sulfonamide has a molecular weight of 455.61 g/mol, XLogP of 4.13, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N,N-dimethyl-2-[(1-prop-2-enylbenzimidazol-2-yl)sulfanylmethyl]benzimidazole-5-sulfonamide is sourced from PubChem (CID 4804937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).