1-[[2-benzylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]-3-propan-2-yl-1-prop-2-enylurea

C21H30N4O4S — CID 42824514

IUPAC1-[[2-benzylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]-3-propan-2-yl-1-prop-2-enylurea
SMILESC=CCN(Cc1cnc(S(=O)(=O)Cc2ccccc2)n1CCOC)C(=O)NC(C)C
InChIInChI=1S/C21H30N4O4S/c1-5-11-24(20(26)23-17(2)3)15-19-14-22-21(25(19)12-13-29-4)30(27,28)16-18-9-7-6-8-10-18/h5-10,14,17H,1,11-13,15-16H2,2-4H3,(H,23,26)
InChIKeyCWCXYNGUFCZWMQ-UHFFFAOYSA-N
MW434.56 g/mol
LogP2.61
Rot. Bonds11

About 1-[[2-benzylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]-3-propan-2-yl-1-prop-2-enylurea

1-[[2-benzylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]-3-propan-2-yl-1-prop-2-enylurea (PubChem CID 42824514) has the molecular formula C21H30N4O4S and a molecular weight of 434.56 g/mol. Its IUPAC name is 1-[[2-benzylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]-3-propan-2-yl-1-prop-2-enylurea.

Molecular Properties

Compound Name1-[[2-benzylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]-3-propan-2-yl-1-prop-2-enylurea
PubChem CID42824514
Molecular FormulaC21H30N4O4S
Molecular Weight434.56 g/mol
Exact Mass434.20
IUPAC Name1-[[2-benzylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]-3-propan-2-yl-1-prop-2-enylurea
SMILESC=CCN(Cc1cnc(S(=O)(=O)Cc2ccccc2)n1CCOC)C(=O)NC(C)C
InChIInChI=1S/C21H30N4O4S/c1-5-11-24(20(26)23-17(2)3)15-19-14-22-21(25(19)12-13-29-4)30(27,28)16-18-9-7-6-8-10-18/h5-10,14,17H,1,11-13,15-16H2,2-4H3,(H,23,26)
InChIKeyCWCXYNGUFCZWMQ-UHFFFAOYSA-N
XLogP2.61
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.56
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[[3-benzyl-2-[(4-fluorophenyl)methylsulfonyl]imidazol-4-yl]methyl]-1-ethyl-3-propan-2-ylurea
CID 42825518
N-[(2-benzylsulfonyl-3-prop-2-enylimidazol-4-yl)methyl]-N-[2-(dimethylamino)ethyl]-2-methoxyacetamide
CID 83283057
N-[[2-benzylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]-N-propan-2-yl-1,3-benzodioxole-5-carboxamide
CID 42824361
1-[[2-benzylsulfonyl-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-1-cyclopropyl-3-propan-2-ylurea
CID 93147362
N-[(2-benzylsulfonyl-3-prop-2-enylimidazol-4-yl)methyl]-3-fluoro-N-prop-2-enylbenzamide
CID 42824507
N-[(2-benzylsulfonyl-3-prop-2-enylimidazol-4-yl)methyl]-N-[2-(dimethylamino)ethyl]-2-phenylacetamide
CID 42824502
N-[[2-benzylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]-3-fluoro-N-(2-morpholin-4-ylethyl)benzamide
CID 42824354
1-[(2-benzylsulfonyl-3-prop-2-enylimidazol-4-yl)methyl]-1-[2-(dimethylamino)ethyl]-3-(4-methoxyphenyl)thiourea
CID 42824552
N-[[3-benzyl-2-[(4-methylphenyl)methylsulfonyl]imidazol-4-yl]methyl]-N-(2-methoxyethyl)cyclopropanecarboxamide
CID 83287531
N-[(3-benzyl-2-benzylsulfonylimidazol-4-yl)methyl]-3-fluoro-N-(2-methoxyethyl)benzamide
CID 42825484
N-[[2-[(3-chlorophenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-(2-methoxyethyl)-2-phenylacetamide
CID 42824301
3-tert-butyl-1-(2-methoxyethyl)-1-[[2-[(3-methylphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]urea
CID 83287438

Frequently Asked Questions

What is the IUPAC name of 1-[[2-benzylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]-3-propan-2-yl-1-prop-2-enylurea?
The IUPAC name of 1-[[2-benzylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]-3-propan-2-yl-1-prop-2-enylurea (CID 42824514) is 1-[[2-benzylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]-3-propan-2-yl-1-prop-2-enylurea.
What is the SMILES notation for 1-[[2-benzylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]-3-propan-2-yl-1-prop-2-enylurea?
The canonical SMILES for 1-[[2-benzylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]-3-propan-2-yl-1-prop-2-enylurea is C=CCN(Cc1cnc(S(=O)(=O)Cc2ccccc2)n1CCOC)C(=O)NC(C)C.
What is the InChIKey of 1-[[2-benzylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]-3-propan-2-yl-1-prop-2-enylurea?
The InChIKey is CWCXYNGUFCZWMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O4S/c1-5-11-24(20(26)23-17(2)3)15-19-14-22-21(25(19)12-13-29-4)30(27,28)16-18-9-7-6-8-10-18/h5-10,14,17H,1,11-13,15-16H2,2-4H3,(H,23,26).
What are the key properties of 1-[[2-benzylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]-3-propan-2-yl-1-prop-2-enylurea?
1-[[2-benzylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]-3-propan-2-yl-1-prop-2-enylurea has a molecular weight of 434.56 g/mol, XLogP of 2.61, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-benzylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]-3-propan-2-yl-1-prop-2-enylurea is sourced from PubChem (CID 42824514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).