3-chloro-N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-(2-methoxyethyl)benzamide

C26H29ClFN3O5S — CID 98182592

IUPAC3-chloro-N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-(2-methoxyethyl)benzamide
SMILESCOCCN(Cc1cnc(S(=O)(=O)Cc2ccccc2F)n1C[C@H]1CCCO1)C(=O)c1cccc(Cl)c1
InChIInChI=1S/C26H29ClFN3O5S/c1-35-13-11-30(25(32)19-7-4-8-21(27)14-19)16-22-15-29-26(31(22)17-23-9-5-12-36-23)37(33,34)18-20-6-2-3-10-24(20)28/h2-4,6-8,10,14-15,23H,5,9,11-13,16-18H2,1H3/t23-/m1/s1
InChIKeyCEJPKCGZGJAOIB-HSZRJFAPSA-N
MW550.05 g/mol
LogP4.12
Rot. Bonds11

About 3-chloro-N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-(2-methoxyethyl)benzamide

3-chloro-N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-(2-methoxyethyl)benzamide (PubChem CID 98182592) has the molecular formula C26H29ClFN3O5S and a molecular weight of 550.05 g/mol. Its IUPAC name is 3-chloro-N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-(2-methoxyethyl)benzamide.

Molecular Properties

Compound Name3-chloro-N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-(2-methoxyethyl)benzamide
PubChem CID98182592
Molecular FormulaC26H29ClFN3O5S
Molecular Weight550.05 g/mol
Exact Mass549.15
IUPAC Name3-chloro-N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-(2-methoxyethyl)benzamide
SMILESCOCCN(Cc1cnc(S(=O)(=O)Cc2ccccc2F)n1C[C@H]1CCCO1)C(=O)c1cccc(Cl)c1
InChIInChI=1S/C26H29ClFN3O5S/c1-35-13-11-30(25(32)19-7-4-8-21(27)14-19)16-22-15-29-26(31(22)17-23-9-5-12-36-23)37(33,34)18-20-6-2-3-10-24(20)28/h2-4,6-8,10,14-15,23H,5,9,11-13,16-18H2,1H3/t23-/m1/s1
InChIKeyCEJPKCGZGJAOIB-HSZRJFAPSA-N
XLogP4.12
TPSA90.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.05
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-fluoro-N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-(2-methoxyethyl)benzamide
CID 98182587
N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-4-methoxy-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 98432697
N-(cyclopropylmethyl)-N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]benzamide
CID 42824466
2-fluoro-N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 98182598
N-[[2-benzylsulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]-3-chloro-N-ethylbenzamide
CID 83282315
3-fluoro-N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]-N-prop-2-enylbenzamide
CID 42824472
N-ethyl-4-fluoro-N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]benzamide
CID 93146723
N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]cyclopentanecarboxamide
CID 93146776
N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]-2-phenylacetamide
CID 98182660
1-cyclopropyl-3-ethyl-1-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]urea
CID 93147298
N-(cyclopropylmethyl)-N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-2-methylpropanamide
CID 93146782
3-ethyl-1-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-1-(2-morpholin-4-ylethyl)urea
CID 98436176

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-(2-methoxyethyl)benzamide?
The IUPAC name of 3-chloro-N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-(2-methoxyethyl)benzamide (CID 98182592) is 3-chloro-N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-(2-methoxyethyl)benzamide.
What is the SMILES notation for 3-chloro-N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-(2-methoxyethyl)benzamide?
The canonical SMILES for 3-chloro-N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-(2-methoxyethyl)benzamide is COCCN(Cc1cnc(S(=O)(=O)Cc2ccccc2F)n1C[C@H]1CCCO1)C(=O)c1cccc(Cl)c1.
What is the InChIKey of 3-chloro-N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-(2-methoxyethyl)benzamide?
The InChIKey is CEJPKCGZGJAOIB-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H29ClFN3O5S/c1-35-13-11-30(25(32)19-7-4-8-21(27)14-19)16-22-15-29-26(31(22)17-23-9-5-12-36-23)37(33,34)18-20-6-2-3-10-24(20)28/h2-4,6-8,10,14-15,23H,5,9,11-13,16-18H2,1H3/t23-/m1/s1.
What are the key properties of 3-chloro-N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-(2-methoxyethyl)benzamide?
3-chloro-N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-(2-methoxyethyl)benzamide has a molecular weight of 550.05 g/mol, XLogP of 4.12, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-(2-methoxyethyl)benzamide is sourced from PubChem (CID 98182592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).