3-chloro-N-[[2-[(4-fluorophenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-N-prop-2-enylbenzamide

C24H25ClFN3O3S — CID 83280762

IUPAC3-chloro-N-[[2-[(4-fluorophenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-N-prop-2-enylbenzamide
SMILESC=CCN(Cc1cnc(S(=O)(=O)Cc2ccc(F)cc2)n1C(C)C)C(=O)c1cccc(Cl)c1
InChIInChI=1S/C24H25ClFN3O3S/c1-4-12-28(23(30)19-6-5-7-20(25)13-19)15-22-14-27-24(29(22)17(2)3)33(31,32)16-18-8-10-21(26)11-9-18/h4-11,13-14,17H,1,12,15-16H2,2-3H3
InChIKeyCEGOTCQTVDRMOL-UHFFFAOYSA-N
MW490.00 g/mol
LogP5.06
Rot. Bonds9

About 3-chloro-N-[[2-[(4-fluorophenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-N-prop-2-enylbenzamide

3-chloro-N-[[2-[(4-fluorophenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-N-prop-2-enylbenzamide (PubChem CID 83280762) has the molecular formula C24H25ClFN3O3S and a molecular weight of 490.00 g/mol. Its IUPAC name is 3-chloro-N-[[2-[(4-fluorophenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-N-prop-2-enylbenzamide.

Molecular Properties

Compound Name3-chloro-N-[[2-[(4-fluorophenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-N-prop-2-enylbenzamide
PubChem CID83280762
Molecular FormulaC24H25ClFN3O3S
Molecular Weight490.00 g/mol
Exact Mass489.13
IUPAC Name3-chloro-N-[[2-[(4-fluorophenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-N-prop-2-enylbenzamide
SMILESC=CCN(Cc1cnc(S(=O)(=O)Cc2ccc(F)cc2)n1C(C)C)C(=O)c1cccc(Cl)c1
InChIInChI=1S/C24H25ClFN3O3S/c1-4-12-28(23(30)19-6-5-7-20(25)13-19)15-22-14-27-24(29(22)17(2)3)33(31,32)16-18-8-10-21(26)11-9-18/h4-11,13-14,17H,1,12,15-16H2,2-3H3
InChIKeyCEGOTCQTVDRMOL-UHFFFAOYSA-N
XLogP5.06
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.00
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-[[2-[(4-methylphenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-N-(2-methylpropyl)benzamide
CID 83287497
3-chloro-N-[[2-[(4-fluorophenyl)methylsulfonyl]-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-prop-2-enylbenzamide
CID 98182089
N-[[2-[(3-chlorophenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-4-fluoro-N-(oxolan-2-ylmethyl)benzamide
CID 83280759
N-[(2-benzylsulfonyl-3-prop-2-enylimidazol-4-yl)methyl]-3-fluoro-N-prop-2-enylbenzamide
CID 42824507
N-[[3-benzyl-2-[(4-fluorophenyl)methylsulfonyl]imidazol-4-yl]methyl]-3-chloro-N-(cyclopropylmethyl)benzamide
CID 42825476
N-ethyl-N-[[2-[(4-fluorophenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]cyclopropanecarboxamide
CID 83280712
N-[[2-[(4-fluorophenyl)methylsulfonyl]-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-prop-2-enylbenzamide
CID 93146906
N-[[3-benzyl-2-[(2-methylphenyl)methylsulfonyl]imidazol-4-yl]methyl]-3-fluoro-N-prop-2-enylbenzamide
CID 42825509
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-tert-butyl-1-[[2-[(3-chlorophenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-1-[2-(dimethylamino)ethyl]urea
CID 83283050
3-chloro-N-[(1-methylpyrrol-2-yl)methyl]-N-prop-2-enylbenzamide
CID 810067

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[2-[(4-fluorophenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-N-prop-2-enylbenzamide?
The IUPAC name of 3-chloro-N-[[2-[(4-fluorophenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-N-prop-2-enylbenzamide (CID 83280762) is 3-chloro-N-[[2-[(4-fluorophenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-N-prop-2-enylbenzamide.
What is the SMILES notation for 3-chloro-N-[[2-[(4-fluorophenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-N-prop-2-enylbenzamide?
The canonical SMILES for 3-chloro-N-[[2-[(4-fluorophenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-N-prop-2-enylbenzamide is C=CCN(Cc1cnc(S(=O)(=O)Cc2ccc(F)cc2)n1C(C)C)C(=O)c1cccc(Cl)c1.
What is the InChIKey of 3-chloro-N-[[2-[(4-fluorophenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-N-prop-2-enylbenzamide?
The InChIKey is CEGOTCQTVDRMOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClFN3O3S/c1-4-12-28(23(30)19-6-5-7-20(25)13-19)15-22-14-27-24(29(22)17(2)3)33(31,32)16-18-8-10-21(26)11-9-18/h4-11,13-14,17H,1,12,15-16H2,2-3H3.
What are the key properties of 3-chloro-N-[[2-[(4-fluorophenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-N-prop-2-enylbenzamide?
3-chloro-N-[[2-[(4-fluorophenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-N-prop-2-enylbenzamide has a molecular weight of 490.00 g/mol, XLogP of 5.06, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[2-[(4-fluorophenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-N-prop-2-enylbenzamide is sourced from PubChem (CID 83280762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).