[2-[2-(2,2-dimethylpropyl)-1-(2-methylbutyl)benzimidazol-5-yl]sulfonyl-2-methylpropyl]urea

C22H36N4O3S — CID 71168441

IUPAC[2-[2-(2,2-dimethylpropyl)-1-(2-methylbutyl)benzimidazol-5-yl]sulfonyl-2-methylpropyl]urea
SMILESCCC(C)Cn1c(CC(C)(C)C)nc2cc(S(=O)(=O)C(C)(C)CNC(N)=O)ccc21
InChIInChI=1S/C22H36N4O3S/c1-8-15(2)13-26-18-10-9-16(11-17(18)25-19(26)12-21(3,4)5)30(28,29)22(6,7)14-24-20(23)27/h9-11,15H,8,12-14H2,1-7H3,(H3,23,24,27)
InChIKeyLEVMPYJZBMRVNV-UHFFFAOYSA-N
MW436.62 g/mol
LogP3.89
Rot. Bonds8

About [2-[2-(2,2-dimethylpropyl)-1-(2-methylbutyl)benzimidazol-5-yl]sulfonyl-2-methylpropyl]urea

[2-[2-(2,2-dimethylpropyl)-1-(2-methylbutyl)benzimidazol-5-yl]sulfonyl-2-methylpropyl]urea (PubChem CID 71168441) has the molecular formula C22H36N4O3S and a molecular weight of 436.62 g/mol. Its IUPAC name is [2-[2-(2,2-dimethylpropyl)-1-(2-methylbutyl)benzimidazol-5-yl]sulfonyl-2-methylpropyl]urea.

Molecular Properties

Compound Name[2-[2-(2,2-dimethylpropyl)-1-(2-methylbutyl)benzimidazol-5-yl]sulfonyl-2-methylpropyl]urea
PubChem CID71168441
Molecular FormulaC22H36N4O3S
Molecular Weight436.62 g/mol
Exact Mass436.25
IUPAC Name[2-[2-(2,2-dimethylpropyl)-1-(2-methylbutyl)benzimidazol-5-yl]sulfonyl-2-methylpropyl]urea
SMILESCCC(C)Cn1c(CC(C)(C)C)nc2cc(S(=O)(=O)C(C)(C)CNC(N)=O)ccc21
InChIInChI=1S/C22H36N4O3S/c1-8-15(2)13-26-18-10-9-16(11-17(18)25-19(26)12-21(3,4)5)30(28,29)22(6,7)14-24-20(23)27/h9-11,15H,8,12-14H2,1-7H3,(H3,23,24,27)
InChIKeyLEVMPYJZBMRVNV-UHFFFAOYSA-N
XLogP3.89
TPSA107.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.62
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2,2-dimethylpropyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl 2-methylpropanoate
CID 87607486
3-[2-(2,2-dimethylpropyl)-1-(2-hydroxy-2-methylpropyl)benzimidazol-5-yl]sulfonylazetidine-1-carboxamide
CID 46851728
2-ethyl-N-[2-[1-(2-methylbutyl)benzimidazol-2-yl]ethyl]butanamide
CID 16974700
N-(2-methylpropyl)-3-(1-propyl-5-sulfamoylbenzimidazol-2-yl)propanamide
CID 24537181
3-methoxy-N-[[1-(2-methylbutyl)benzimidazol-2-yl]methyl]benzamide
CID 17007896
N-(2-amino-2-methylpropyl)-3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanamide
CID 119630335
2-[1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfonyl-N-[3-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-5-yl]-2-methylpropanamide
CID 45110371
(3S)-3-[1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfonylpyrrolidine-1-carboxamide
CID 46852208
2-ethyl-1-(4-hydroxy-2-methylbutyl)benzimidazole-5-carboxylic acid
CID 66107371
2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-propylpropanamide
CID 46624030
2-ethyl-1-(2-methyl-2-methylsulfonylpropyl)benzimidazol-5-amine
CID 79550091
(2S)-2-[[2-(cyclopentylmethyl)-1-(2-methylbutyl)benzimidazole-5-carbonyl]amino]-4-methylpentanoic acid
CID 90079569

Frequently Asked Questions

What is the IUPAC name of [2-[2-(2,2-dimethylpropyl)-1-(2-methylbutyl)benzimidazol-5-yl]sulfonyl-2-methylpropyl]urea?
The IUPAC name of [2-[2-(2,2-dimethylpropyl)-1-(2-methylbutyl)benzimidazol-5-yl]sulfonyl-2-methylpropyl]urea (CID 71168441) is [2-[2-(2,2-dimethylpropyl)-1-(2-methylbutyl)benzimidazol-5-yl]sulfonyl-2-methylpropyl]urea.
What is the SMILES notation for [2-[2-(2,2-dimethylpropyl)-1-(2-methylbutyl)benzimidazol-5-yl]sulfonyl-2-methylpropyl]urea?
The canonical SMILES for [2-[2-(2,2-dimethylpropyl)-1-(2-methylbutyl)benzimidazol-5-yl]sulfonyl-2-methylpropyl]urea is CCC(C)Cn1c(CC(C)(C)C)nc2cc(S(=O)(=O)C(C)(C)CNC(N)=O)ccc21.
What is the InChIKey of [2-[2-(2,2-dimethylpropyl)-1-(2-methylbutyl)benzimidazol-5-yl]sulfonyl-2-methylpropyl]urea?
The InChIKey is LEVMPYJZBMRVNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O3S/c1-8-15(2)13-26-18-10-9-16(11-17(18)25-19(26)12-21(3,4)5)30(28,29)22(6,7)14-24-20(23)27/h9-11,15H,8,12-14H2,1-7H3,(H3,23,24,27).
What are the key properties of [2-[2-(2,2-dimethylpropyl)-1-(2-methylbutyl)benzimidazol-5-yl]sulfonyl-2-methylpropyl]urea?
[2-[2-(2,2-dimethylpropyl)-1-(2-methylbutyl)benzimidazol-5-yl]sulfonyl-2-methylpropyl]urea has a molecular weight of 436.62 g/mol, XLogP of 3.89, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(2,2-dimethylpropyl)-1-(2-methylbutyl)benzimidazol-5-yl]sulfonyl-2-methylpropyl]urea is sourced from PubChem (CID 71168441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).