N,N-dimethyl-3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazole-1-sulfonamide

C22H27N5O3S — CID 11396573

IUPACN,N-dimethyl-3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazole-1-sulfonamide
SMILESCC(C)CCn1c(Cn2c(=O)n(S(=O)(=O)N(C)C)c3ccccc32)nc2ccccc21
InChIInChI=1S/C22H27N5O3S/c1-16(2)13-14-25-18-10-6-5-9-17(18)23-21(25)15-26-19-11-7-8-12-20(19)27(22(26)28)31(29,30)24(3)4/h5-12,16H,13-15H2,1-4H3
InChIKeyKFNGMMAPJNGNHU-UHFFFAOYSA-N
MW441.56 g/mol
LogP2.90
Rot. Bonds7

About N,N-dimethyl-3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazole-1-sulfonamide

N,N-dimethyl-3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazole-1-sulfonamide (PubChem CID 11396573) has the molecular formula C22H27N5O3S and a molecular weight of 441.56 g/mol. Its IUPAC name is N,N-dimethyl-3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazole-1-sulfonamide.

Molecular Properties

Compound NameN,N-dimethyl-3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazole-1-sulfonamide
PubChem CID11396573
Molecular FormulaC22H27N5O3S
Molecular Weight441.56 g/mol
Exact Mass441.18
IUPAC NameN,N-dimethyl-3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazole-1-sulfonamide
SMILESCC(C)CCn1c(Cn2c(=O)n(S(=O)(=O)N(C)C)c3ccccc32)nc2ccccc21
InChIInChI=1S/C22H27N5O3S/c1-16(2)13-14-25-18-10-6-5-9-17(18)23-21(25)15-26-19-11-7-8-12-20(19)27(22(26)28)31(29,30)24(3)4/h5-12,16H,13-15H2,1-4H3
InChIKeyKFNGMMAPJNGNHU-UHFFFAOYSA-N
XLogP2.90
TPSA82.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.56
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

6-[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]hexanoic acid
CID 15956454
methyl 4-[[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoate
CID 23551558
sodium 3-[[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoate
CID 23551439
1-(3-methylbutyl)-2-[(2-oxo-3-propan-2-ylbenzimidazol-1-yl)methyl]benzimidazole-5-carboxamide
CID 20814021
1-benzyl-4-methyl-5-[(Z)-2-(methylamino)ethenyl]-3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]imidazol-2-one
CID 142101813
(3aS,6aS)-5-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one
CID 146043766
dimethyl (2S)-2-[[4-[[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoyl]amino]butanedioate
CID 59032628
1-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-3-(methylsulfanylmethyl)benzimidazol-2-one
CID 23551428
1-[[4-(hydroxymethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one
CID 20813981
2-[[1-(2-methylpropyl)benzimidazol-2-yl]methyl]benzotriazole
CID 5272036
1-methyl-3-(3-methylbutyl)benzimidazol-2-one
CID 115685391
4-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]piperazine-2-carboxylic acid
CID 56877047

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazole-1-sulfonamide?
The IUPAC name of N,N-dimethyl-3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazole-1-sulfonamide (CID 11396573) is N,N-dimethyl-3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazole-1-sulfonamide.
What is the SMILES notation for N,N-dimethyl-3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazole-1-sulfonamide?
The canonical SMILES for N,N-dimethyl-3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazole-1-sulfonamide is CC(C)CCn1c(Cn2c(=O)n(S(=O)(=O)N(C)C)c3ccccc32)nc2ccccc21.
What is the InChIKey of N,N-dimethyl-3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazole-1-sulfonamide?
The InChIKey is KFNGMMAPJNGNHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O3S/c1-16(2)13-14-25-18-10-6-5-9-17(18)23-21(25)15-26-19-11-7-8-12-20(19)27(22(26)28)31(29,30)24(3)4/h5-12,16H,13-15H2,1-4H3.
What are the key properties of N,N-dimethyl-3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazole-1-sulfonamide?
N,N-dimethyl-3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazole-1-sulfonamide has a molecular weight of 441.56 g/mol, XLogP of 2.90, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazole-1-sulfonamide is sourced from PubChem (CID 11396573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).