1-[[3-benzyl-2-[(4-fluorophenyl)methylsulfonyl]imidazol-4-yl]methyl]-1-ethyl-3-propan-2-ylurea

C24H29FN4O3S — CID 42825518

IUPAC1-[[3-benzyl-2-[(4-fluorophenyl)methylsulfonyl]imidazol-4-yl]methyl]-1-ethyl-3-propan-2-ylurea
SMILESCCN(Cc1cnc(S(=O)(=O)Cc2ccc(F)cc2)n1Cc1ccccc1)C(=O)NC(C)C
InChIInChI=1S/C24H29FN4O3S/c1-4-28(23(30)27-18(2)3)16-22-14-26-24(29(22)15-19-8-6-5-7-9-19)33(31,32)17-20-10-12-21(25)13-11-20/h5-14,18H,4,15-17H2,1-3H3,(H,27,30)
InChIKeyVIZDTJSOYQAXTA-UHFFFAOYSA-N
MW472.59 g/mol
LogP3.98
Rot. Bonds9

About 1-[[3-benzyl-2-[(4-fluorophenyl)methylsulfonyl]imidazol-4-yl]methyl]-1-ethyl-3-propan-2-ylurea

1-[[3-benzyl-2-[(4-fluorophenyl)methylsulfonyl]imidazol-4-yl]methyl]-1-ethyl-3-propan-2-ylurea (PubChem CID 42825518) has the molecular formula C24H29FN4O3S and a molecular weight of 472.59 g/mol. Its IUPAC name is 1-[[3-benzyl-2-[(4-fluorophenyl)methylsulfonyl]imidazol-4-yl]methyl]-1-ethyl-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[[3-benzyl-2-[(4-fluorophenyl)methylsulfonyl]imidazol-4-yl]methyl]-1-ethyl-3-propan-2-ylurea
PubChem CID42825518
Molecular FormulaC24H29FN4O3S
Molecular Weight472.59 g/mol
Exact Mass472.19
IUPAC Name1-[[3-benzyl-2-[(4-fluorophenyl)methylsulfonyl]imidazol-4-yl]methyl]-1-ethyl-3-propan-2-ylurea
SMILESCCN(Cc1cnc(S(=O)(=O)Cc2ccc(F)cc2)n1Cc1ccccc1)C(=O)NC(C)C
InChIInChI=1S/C24H29FN4O3S/c1-4-28(23(30)27-18(2)3)16-22-14-26-24(29(22)15-19-8-6-5-7-9-19)33(31,32)17-20-10-12-21(25)13-11-20/h5-14,18H,4,15-17H2,1-3H3,(H,27,30)
InChIKeyVIZDTJSOYQAXTA-UHFFFAOYSA-N
XLogP3.98
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[3-benzyl-2-[(4-fluorophenyl)methylsulfonyl]imidazol-4-yl]methyl]-3-tert-butyl-1-(oxolan-2-ylmethyl)urea
CID 83279471
1-[[3-benzyl-2-[(4-fluorophenyl)methylsulfonyl]imidazol-4-yl]methyl]-3-ethyl-1-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 93148248
1-[[2-benzylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]-3-propan-2-yl-1-prop-2-enylurea
CID 42824514
N-[[3-benzyl-2-[(4-fluorophenyl)methylsulfonyl]imidazol-4-yl]methyl]-3-chloro-N-(cyclopropylmethyl)benzamide
CID 42825476
N-[(3-benzyl-2-benzylsulfonylimidazol-4-yl)methyl]-3-fluoro-N-(2-methoxyethyl)benzamide
CID 42825484
N-[[3-benzyl-2-[(4-fluorophenyl)methylsulfonyl]imidazol-4-yl]methyl]-2-fluoro-N-(2-morpholin-4-ylethyl)benzamide
CID 42825449
1-[(3-benzyl-2-benzylsulfonylimidazol-4-yl)methyl]-3-(4-fluorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 98436154
N-ethyl-N-[[2-[(4-fluorophenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]cyclopropanecarboxamide
CID 83280712
N-ethyl-N-[[2-[(4-fluorophenyl)methylsulfonyl]-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-2-methylbenzamide
CID 93146857
1-[[2-benzylsulfonyl-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-1-cyclopropyl-3-propan-2-ylurea
CID 93147362
N-[(3-benzyl-2-benzylsulfonylimidazol-4-yl)methyl]-2-fluoro-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 98237808
N-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-ethyl-2-methylprop-2-en-1-amine
CID 42288875

Frequently Asked Questions

What is the IUPAC name of 1-[[3-benzyl-2-[(4-fluorophenyl)methylsulfonyl]imidazol-4-yl]methyl]-1-ethyl-3-propan-2-ylurea?
The IUPAC name of 1-[[3-benzyl-2-[(4-fluorophenyl)methylsulfonyl]imidazol-4-yl]methyl]-1-ethyl-3-propan-2-ylurea (CID 42825518) is 1-[[3-benzyl-2-[(4-fluorophenyl)methylsulfonyl]imidazol-4-yl]methyl]-1-ethyl-3-propan-2-ylurea.
What is the SMILES notation for 1-[[3-benzyl-2-[(4-fluorophenyl)methylsulfonyl]imidazol-4-yl]methyl]-1-ethyl-3-propan-2-ylurea?
The canonical SMILES for 1-[[3-benzyl-2-[(4-fluorophenyl)methylsulfonyl]imidazol-4-yl]methyl]-1-ethyl-3-propan-2-ylurea is CCN(Cc1cnc(S(=O)(=O)Cc2ccc(F)cc2)n1Cc1ccccc1)C(=O)NC(C)C.
What is the InChIKey of 1-[[3-benzyl-2-[(4-fluorophenyl)methylsulfonyl]imidazol-4-yl]methyl]-1-ethyl-3-propan-2-ylurea?
The InChIKey is VIZDTJSOYQAXTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN4O3S/c1-4-28(23(30)27-18(2)3)16-22-14-26-24(29(22)15-19-8-6-5-7-9-19)33(31,32)17-20-10-12-21(25)13-11-20/h5-14,18H,4,15-17H2,1-3H3,(H,27,30).
What are the key properties of 1-[[3-benzyl-2-[(4-fluorophenyl)methylsulfonyl]imidazol-4-yl]methyl]-1-ethyl-3-propan-2-ylurea?
1-[[3-benzyl-2-[(4-fluorophenyl)methylsulfonyl]imidazol-4-yl]methyl]-1-ethyl-3-propan-2-ylurea has a molecular weight of 472.59 g/mol, XLogP of 3.98, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-benzyl-2-[(4-fluorophenyl)methylsulfonyl]imidazol-4-yl]methyl]-1-ethyl-3-propan-2-ylurea is sourced from PubChem (CID 42825518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).