1-butyl-2-(4-methylpentylsulfonyl)-5-(pyrrolidin-1-ylmethyl)imidazole

C18H33N3O2S — CID 42460981

IUPAC1-butyl-2-(4-methylpentylsulfonyl)-5-(pyrrolidin-1-ylmethyl)imidazole
SMILESCCCCn1c(CN2CCCC2)cnc1S(=O)(=O)CCCC(C)C
InChIInChI=1S/C18H33N3O2S/c1-4-5-12-21-17(15-20-10-6-7-11-20)14-19-18(21)24(22,23)13-8-9-16(2)3/h14,16H,4-13,15H2,1-3H3
InChIKeyUTBKBVITENRFEV-UHFFFAOYSA-N
MW355.55 g/mol
LogP3.49
Rot. Bonds10

About 1-butyl-2-(4-methylpentylsulfonyl)-5-(pyrrolidin-1-ylmethyl)imidazole

1-butyl-2-(4-methylpentylsulfonyl)-5-(pyrrolidin-1-ylmethyl)imidazole (PubChem CID 42460981) has the molecular formula C18H33N3O2S and a molecular weight of 355.55 g/mol. Its IUPAC name is 1-butyl-2-(4-methylpentylsulfonyl)-5-(pyrrolidin-1-ylmethyl)imidazole.

Molecular Properties

Compound Name1-butyl-2-(4-methylpentylsulfonyl)-5-(pyrrolidin-1-ylmethyl)imidazole
PubChem CID42460981
Molecular FormulaC18H33N3O2S
Molecular Weight355.55 g/mol
Exact Mass355.23
IUPAC Name1-butyl-2-(4-methylpentylsulfonyl)-5-(pyrrolidin-1-ylmethyl)imidazole
SMILESCCCCn1c(CN2CCCC2)cnc1S(=O)(=O)CCCC(C)C
InChIInChI=1S/C18H33N3O2S/c1-4-5-12-21-17(15-20-10-6-7-11-20)14-19-18(21)24(22,23)13-8-9-16(2)3/h14,16H,4-13,15H2,1-3H3
InChIKeyUTBKBVITENRFEV-UHFFFAOYSA-N
XLogP3.49
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.55
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-{[2-[(cyclohexylmethyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}isoxazolidine
CID 42594408
2-{[1-(cyclohexylmethyl)-2-(methylsulfonyl)-1H-imidazol-5-yl]methyl}octahydropyrrolo[1,2-a]pyrazine
CID 45183265
1-[[3-(cyclohexylmethyl)-2-methylsulfonylimidazol-4-yl]methyl]-N,N-dimethylpyrrolidin-3-amine
CID 45220137
({1-(cyclohexylmethyl)-2-[(cyclopropylmethyl)sulfonyl]-1H-imidazol-5-yl}methyl)methyl[(1-methyl-1H-imidazol-2-yl)methyl]amine
CID 25287503
2-(1-Ethylsulfonylpyrrolidin-3-yl)-5-methyl-1-propan-2-ylimidazole
CID 110203828
1-[(1-methyl-1H-imidazol-5-yl)methyl]-3-[(methylsulfonyl)methyl]piperidine
CID 77080723
4-[(1-isobutyl-1H-imidazol-5-yl)methyl]thiomorpholine 1,1-dioxide
CID 91844196
5-[(7,7-dimethyl-1,1-dioxo-1,4-thiazepan-4-yl)methyl]-N,N,1-trimethylimidazol-2-amine
CID 136548920
N-{[1-butyl-2-(ethylsulfonyl)-1H-imidazol-5-yl]methyl}-N-2-propyn-1-ylcyclohexanamine
CID 28739725
N-ethyl-2-methylsulfonyl-N-[[3-methyl-2-(trifluoromethylsulfanyl)imidazol-4-yl]methyl]ethanamine
CID 126841708
1-(cyclohexylmethyl)-2-(methylsulfonyl)-5-(1-pyrrolidinylmethyl)-1H-imidazole
CID 25273953
({1-butyl-2-[(4-methylpentyl)sulfonyl]-1H-imidazol-5-yl}methyl)ethyl(methyl)amine
CID 25273955

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-(4-methylpentylsulfonyl)-5-(pyrrolidin-1-ylmethyl)imidazole?
The IUPAC name of 1-butyl-2-(4-methylpentylsulfonyl)-5-(pyrrolidin-1-ylmethyl)imidazole (CID 42460981) is 1-butyl-2-(4-methylpentylsulfonyl)-5-(pyrrolidin-1-ylmethyl)imidazole.
What is the SMILES notation for 1-butyl-2-(4-methylpentylsulfonyl)-5-(pyrrolidin-1-ylmethyl)imidazole?
The canonical SMILES for 1-butyl-2-(4-methylpentylsulfonyl)-5-(pyrrolidin-1-ylmethyl)imidazole is CCCCn1c(CN2CCCC2)cnc1S(=O)(=O)CCCC(C)C.
What is the InChIKey of 1-butyl-2-(4-methylpentylsulfonyl)-5-(pyrrolidin-1-ylmethyl)imidazole?
The InChIKey is UTBKBVITENRFEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N3O2S/c1-4-5-12-21-17(15-20-10-6-7-11-20)14-19-18(21)24(22,23)13-8-9-16(2)3/h14,16H,4-13,15H2,1-3H3.
What are the key properties of 1-butyl-2-(4-methylpentylsulfonyl)-5-(pyrrolidin-1-ylmethyl)imidazole?
1-butyl-2-(4-methylpentylsulfonyl)-5-(pyrrolidin-1-ylmethyl)imidazole has a molecular weight of 355.55 g/mol, XLogP of 3.49, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-(4-methylpentylsulfonyl)-5-(pyrrolidin-1-ylmethyl)imidazole is sourced from PubChem (CID 42460981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).