1-[(2-benzylsulfonyl-3-prop-2-enylimidazol-4-yl)methyl]-3-(3-chlorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]urea

C26H29ClN4O4S — CID 93147391

IUPAC1-[(2-benzylsulfonyl-3-prop-2-enylimidazol-4-yl)methyl]-3-(3-chlorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]urea
SMILESC=CCn1c(CN(C[C@@H]2CCCO2)C(=O)Nc2cccc(Cl)c2)cnc1S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C26H29ClN4O4S/c1-2-13-31-23(16-28-26(31)36(33,34)19-20-8-4-3-5-9-20)17-30(18-24-12-7-14-35-24)25(32)29-22-11-6-10-21(27)15-22/h2-6,8-11,15-16,24H,1,7,12-14,17-19H2,(H,29,32)/t24-/m0/s1
InChIKeyIAKRPRHHZQGJFJ-DEOSSOPVSA-N
MW529.06 g/mol
LogP4.91
Rot. Bonds10

About 1-[(2-benzylsulfonyl-3-prop-2-enylimidazol-4-yl)methyl]-3-(3-chlorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]urea

1-[(2-benzylsulfonyl-3-prop-2-enylimidazol-4-yl)methyl]-3-(3-chlorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]urea (PubChem CID 93147391) has the molecular formula C26H29ClN4O4S and a molecular weight of 529.06 g/mol. Its IUPAC name is 1-[(2-benzylsulfonyl-3-prop-2-enylimidazol-4-yl)methyl]-3-(3-chlorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]urea.

Molecular Properties

Compound Name1-[(2-benzylsulfonyl-3-prop-2-enylimidazol-4-yl)methyl]-3-(3-chlorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]urea
PubChem CID93147391
Molecular FormulaC26H29ClN4O4S
Molecular Weight529.06 g/mol
Exact Mass528.16
IUPAC Name1-[(2-benzylsulfonyl-3-prop-2-enylimidazol-4-yl)methyl]-3-(3-chlorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]urea
SMILESC=CCn1c(CN(C[C@@H]2CCCO2)C(=O)Nc2cccc(Cl)c2)cnc1S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C26H29ClN4O4S/c1-2-13-31-23(16-28-26(31)36(33,34)19-20-8-4-3-5-9-20)17-30(18-24-12-7-14-35-24)25(32)29-22-11-6-10-21(27)15-22/h2-6,8-11,15-16,24H,1,7,12-14,17-19H2,(H,29,32)/t24-/m0/s1
InChIKeyIAKRPRHHZQGJFJ-DEOSSOPVSA-N
XLogP4.91
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.06
LogP ≤ 54.91
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

N-[(2-benzylsulfonyl-3-prop-2-enylimidazol-4-yl)methyl]-4-fluoro-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 93147083
N-[[2-benzylsulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]-3-chloro-N-ethylbenzamide
CID 83282315
3-chloro-N-[[2-[(4-fluorophenyl)methylsulfonyl]-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-prop-2-enylbenzamide
CID 98182089
1-[[3-benzyl-2-[(4-fluorophenyl)methylsulfonyl]imidazol-4-yl]methyl]-3-tert-butyl-1-(oxolan-2-ylmethyl)urea
CID 83279471
1-[[2-[(3-chlorophenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-3-ethyl-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 93147414
N-[(2-benzylsulfonyl-3-cyclopropylimidazol-4-yl)methyl]-2,4-dichloro-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 98237783
1-[(3-benzyl-2-benzylsulfonylimidazol-4-yl)methyl]-3-(4-fluorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 98436154
N-[[2-[(3-chlorophenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-3-methyl-N-[[(2R)-oxolan-2-yl]methyl]butanamide
CID 93149419
N-[(3-benzyl-2-benzylsulfonylimidazol-4-yl)methyl]-2-fluoro-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 98237808
N-[[2-[(3-chlorophenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-4-fluoro-N-(oxolan-2-ylmethyl)benzamide
CID 42824317
N-[[2-[(3-chlorophenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-4-fluoro-N-(oxolan-2-ylmethyl)benzamide
CID 83280759
1-[[3-benzyl-2-[(4-fluorophenyl)methylsulfonyl]imidazol-4-yl]methyl]-3-ethyl-1-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 93148248

Frequently Asked Questions

What is the IUPAC name of 1-[(2-benzylsulfonyl-3-prop-2-enylimidazol-4-yl)methyl]-3-(3-chlorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]urea?
The IUPAC name of 1-[(2-benzylsulfonyl-3-prop-2-enylimidazol-4-yl)methyl]-3-(3-chlorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]urea (CID 93147391) is 1-[(2-benzylsulfonyl-3-prop-2-enylimidazol-4-yl)methyl]-3-(3-chlorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]urea.
What is the SMILES notation for 1-[(2-benzylsulfonyl-3-prop-2-enylimidazol-4-yl)methyl]-3-(3-chlorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]urea?
The canonical SMILES for 1-[(2-benzylsulfonyl-3-prop-2-enylimidazol-4-yl)methyl]-3-(3-chlorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]urea is C=CCn1c(CN(C[C@@H]2CCCO2)C(=O)Nc2cccc(Cl)c2)cnc1S(=O)(=O)Cc1ccccc1.
What is the InChIKey of 1-[(2-benzylsulfonyl-3-prop-2-enylimidazol-4-yl)methyl]-3-(3-chlorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]urea?
The InChIKey is IAKRPRHHZQGJFJ-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H29ClN4O4S/c1-2-13-31-23(16-28-26(31)36(33,34)19-20-8-4-3-5-9-20)17-30(18-24-12-7-14-35-24)25(32)29-22-11-6-10-21(27)15-22/h2-6,8-11,15-16,24H,1,7,12-14,17-19H2,(H,29,32)/t24-/m0/s1.
What are the key properties of 1-[(2-benzylsulfonyl-3-prop-2-enylimidazol-4-yl)methyl]-3-(3-chlorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]urea?
1-[(2-benzylsulfonyl-3-prop-2-enylimidazol-4-yl)methyl]-3-(3-chlorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]urea has a molecular weight of 529.06 g/mol, XLogP of 4.91, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-benzylsulfonyl-3-prop-2-enylimidazol-4-yl)methyl]-3-(3-chlorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]urea is sourced from PubChem (CID 93147391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).