3-tert-butyl-1-[[2-[(3-chlorophenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-1-[2-(dimethylamino)ethyl]urea

C23H36ClN5O3S — CID 83283050

IUPAC3-tert-butyl-1-[[2-[(3-chlorophenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-1-[2-(dimethylamino)ethyl]urea
SMILESCC(C)n1c(CN(CCN(C)C)C(=O)NC(C)(C)C)cnc1S(=O)(=O)Cc1cccc(Cl)c1
InChIInChI=1S/C23H36ClN5O3S/c1-17(2)29-20(15-28(12-11-27(6)7)21(30)26-23(3,4)5)14-25-22(29)33(31,32)16-18-9-8-10-19(24)13-18/h8-10,13-14,17H,11-12,15-16H2,1-7H3,(H,26,30)
InChIKeyBQFGXIGPBXELHN-UHFFFAOYSA-N
MW498.09 g/mol
LogP3.96
Rot. Bonds9

About 3-tert-butyl-1-[[2-[(3-chlorophenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-1-[2-(dimethylamino)ethyl]urea

3-tert-butyl-1-[[2-[(3-chlorophenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-1-[2-(dimethylamino)ethyl]urea (PubChem CID 83283050) has the molecular formula C23H36ClN5O3S and a molecular weight of 498.09 g/mol. Its IUPAC name is 3-tert-butyl-1-[[2-[(3-chlorophenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-1-[2-(dimethylamino)ethyl]urea.

Molecular Properties

Compound Name3-tert-butyl-1-[[2-[(3-chlorophenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-1-[2-(dimethylamino)ethyl]urea
PubChem CID83283050
Molecular FormulaC23H36ClN5O3S
Molecular Weight498.09 g/mol
Exact Mass497.22
IUPAC Name3-tert-butyl-1-[[2-[(3-chlorophenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-1-[2-(dimethylamino)ethyl]urea
SMILESCC(C)n1c(CN(CCN(C)C)C(=O)NC(C)(C)C)cnc1S(=O)(=O)Cc1cccc(Cl)c1
InChIInChI=1S/C23H36ClN5O3S/c1-17(2)29-20(15-28(12-11-27(6)7)21(30)26-23(3,4)5)14-25-22(29)33(31,32)16-18-9-8-10-19(24)13-18/h8-10,13-14,17H,11-12,15-16H2,1-7H3,(H,26,30)
InChIKeyBQFGXIGPBXELHN-UHFFFAOYSA-N
XLogP3.96
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.09
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[2-[(3-chlorophenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-3-methyl-N-[[(2R)-oxolan-2-yl]methyl]butanamide
CID 93149419
3-tert-butyl-1-(2-methoxyethyl)-1-[[2-[(3-methylphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]urea
CID 83287438
3-chloro-N-[[2-[(4-methylphenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-N-(2-methylpropyl)benzamide
CID 83287497
N-[[2-[(3-chlorophenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-3-methoxy-N-(2-morpholin-4-ylethyl)benzamide
CID 42826097
N-[[2-[(3-chlorophenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)-1,3-benzodioxole-5-carboxamide
CID 83272982
3-chloro-N-[[2-[(4-fluorophenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-N-prop-2-enylbenzamide
CID 83280762
N-[[2-[(3-chlorophenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-1-(oxolan-2-yl)methanamine
CID 42824244
N-[[2-[(3-chlorophenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-(2-methoxyethyl)-2-phenylacetamide
CID 42824301
N-[[2-[(2-chlorophenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-N-(2-methylpropyl)-2-phenylacetamide
CID 83280299
N-[[3-cyclohexyl-2-[(3-methylphenyl)methylsulfonyl]imidazol-4-yl]methyl]-N-[2-(dimethylamino)ethyl]-3-methylbutanamide
CID 42824440
N-[[2-[(2-chlorophenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-2-methyl-N-(2-methylpropyl)propanamide
CID 83280297
N-ethyl-N-[[2-[(4-fluorophenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]cyclopropanecarboxamide
CID 83280712

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-[[2-[(3-chlorophenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-1-[2-(dimethylamino)ethyl]urea?
The IUPAC name of 3-tert-butyl-1-[[2-[(3-chlorophenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-1-[2-(dimethylamino)ethyl]urea (CID 83283050) is 3-tert-butyl-1-[[2-[(3-chlorophenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-1-[2-(dimethylamino)ethyl]urea.
What is the SMILES notation for 3-tert-butyl-1-[[2-[(3-chlorophenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-1-[2-(dimethylamino)ethyl]urea?
The canonical SMILES for 3-tert-butyl-1-[[2-[(3-chlorophenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-1-[2-(dimethylamino)ethyl]urea is CC(C)n1c(CN(CCN(C)C)C(=O)NC(C)(C)C)cnc1S(=O)(=O)Cc1cccc(Cl)c1.
What is the InChIKey of 3-tert-butyl-1-[[2-[(3-chlorophenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-1-[2-(dimethylamino)ethyl]urea?
The InChIKey is BQFGXIGPBXELHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36ClN5O3S/c1-17(2)29-20(15-28(12-11-27(6)7)21(30)26-23(3,4)5)14-25-22(29)33(31,32)16-18-9-8-10-19(24)13-18/h8-10,13-14,17H,11-12,15-16H2,1-7H3,(H,26,30).
What are the key properties of 3-tert-butyl-1-[[2-[(3-chlorophenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-1-[2-(dimethylamino)ethyl]urea?
3-tert-butyl-1-[[2-[(3-chlorophenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-1-[2-(dimethylamino)ethyl]urea has a molecular weight of 498.09 g/mol, XLogP of 3.96, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-[[2-[(3-chlorophenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-1-[2-(dimethylamino)ethyl]urea is sourced from PubChem (CID 83283050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).