3-methyl-N-[[2-[(3-methylphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-propan-2-ylbutanamide

C24H37N3O3S — CID 83287392

IUPAC3-methyl-N-[[2-[(3-methylphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-propan-2-ylbutanamide
SMILESCc1cccc(CS(=O)(=O)c2ncc(CN(C(=O)CC(C)C)C(C)C)n2CC(C)C)c1
InChIInChI=1S/C24H37N3O3S/c1-17(2)11-23(28)26(19(5)6)15-22-13-25-24(27(22)14-18(3)4)31(29,30)16-21-10-8-9-20(7)12-21/h8-10,12-13,17-19H,11,14-16H2,1-7H3
InChIKeyPLCXSCCIPDVYBF-UHFFFAOYSA-N
MW447.65 g/mol
LogP4.60
Rot. Bonds10

About 3-methyl-N-[[2-[(3-methylphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-propan-2-ylbutanamide

3-methyl-N-[[2-[(3-methylphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-propan-2-ylbutanamide (PubChem CID 83287392) has the molecular formula C24H37N3O3S and a molecular weight of 447.65 g/mol. Its IUPAC name is 3-methyl-N-[[2-[(3-methylphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-propan-2-ylbutanamide.

Molecular Properties

Compound Name3-methyl-N-[[2-[(3-methylphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-propan-2-ylbutanamide
PubChem CID83287392
Molecular FormulaC24H37N3O3S
Molecular Weight447.65 g/mol
Exact Mass447.26
IUPAC Name3-methyl-N-[[2-[(3-methylphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-propan-2-ylbutanamide
SMILESCc1cccc(CS(=O)(=O)c2ncc(CN(C(=O)CC(C)C)C(C)C)n2CC(C)C)c1
InChIInChI=1S/C24H37N3O3S/c1-17(2)11-23(28)26(19(5)6)15-22-13-25-24(27(22)14-18(3)4)31(29,30)16-21-10-8-9-20(7)12-21/h8-10,12-13,17-19H,11,14-16H2,1-7H3
InChIKeyPLCXSCCIPDVYBF-UHFFFAOYSA-N
XLogP4.60
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.65
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-(2,4-dimethylphenyl)imidazol-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)acetamide
CID 2997860
({1-benzyl-2-[(2-methoxyethyl)sulfonyl]-1H-imidazol-5-yl}methyl)isobutyl(methyl)amine
CID 26406980
4-{[2-(ethylsulfonyl)-1-(2-phenylethyl)-1H-imidazol-5-yl]methyl}thiomorpholine
CID 28405899
1-{[2-(ethylsulfonyl)-1-(2-phenylethyl)-1H-imidazol-5-yl]methyl}-4-methylpiperazine
CID 29086896
1-[1-benzyl-2-(ethylsulfonyl)-1H-imidazol-5-yl]-N,N-dimethylmethanamine
CID 42290131
2-(ethylsulfonyl)-1-(2-phenylethyl)-5-(1-pyrrolidinylmethyl)-1H-imidazole
CID 42520333
(4-ethylbenzyl){[2-(ethylsulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}methylamine
CID 42528686
({1-benzyl-2-[(2-methoxyethyl)sulfonyl]-1H-imidazol-5-yl}methyl)dimethylamine
CID 42529175
4-{[2-(benzylsulfonyl)-1-isobutyl-1H-imidazol-5-yl]methyl}thiomorpholine
CID 29084824
N-{[2-(cyclopentylsulfonyl)-1-(3-methoxypropyl)-1H-imidazol-5-yl]methyl}-N-methyl-2-phenylethanamine
CID 30852512
N-{[2-(ethylsulfonyl)-1-(3-phenylpropyl)-1H-imidazol-5-yl]methyl}-N-2-propyn-1-yl-2-propen-1-amine
CID 30852905
N-{[2-(benzylsulfonyl)-1-isobutyl-1H-imidazol-5-yl]methyl}-N-methyl-2-(tetrahydro-2H-pyran-2-yl)ethanamine
CID 45178965

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[[2-[(3-methylphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-propan-2-ylbutanamide?
The IUPAC name of 3-methyl-N-[[2-[(3-methylphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-propan-2-ylbutanamide (CID 83287392) is 3-methyl-N-[[2-[(3-methylphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-propan-2-ylbutanamide.
What is the SMILES notation for 3-methyl-N-[[2-[(3-methylphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-propan-2-ylbutanamide?
The canonical SMILES for 3-methyl-N-[[2-[(3-methylphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-propan-2-ylbutanamide is Cc1cccc(CS(=O)(=O)c2ncc(CN(C(=O)CC(C)C)C(C)C)n2CC(C)C)c1.
What is the InChIKey of 3-methyl-N-[[2-[(3-methylphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-propan-2-ylbutanamide?
The InChIKey is PLCXSCCIPDVYBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N3O3S/c1-17(2)11-23(28)26(19(5)6)15-22-13-25-24(27(22)14-18(3)4)31(29,30)16-21-10-8-9-20(7)12-21/h8-10,12-13,17-19H,11,14-16H2,1-7H3.
What are the key properties of 3-methyl-N-[[2-[(3-methylphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-propan-2-ylbutanamide?
3-methyl-N-[[2-[(3-methylphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-propan-2-ylbutanamide has a molecular weight of 447.65 g/mol, XLogP of 4.60, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[[2-[(3-methylphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-propan-2-ylbutanamide is sourced from PubChem (CID 83287392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).