N-[[2-benzylsulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]-3-chloro-N-ethylbenzamide

C25H28ClN3O4S — CID 83282315

IUPACN-[[2-benzylsulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]-3-chloro-N-ethylbenzamide
SMILESCCN(Cc1cnc(S(=O)(=O)Cc2ccccc2)n1CC1CCCO1)C(=O)c1cccc(Cl)c1
InChIInChI=1S/C25H28ClN3O4S/c1-2-28(24(30)20-10-6-11-21(26)14-20)16-22-15-27-25(29(22)17-23-12-7-13-33-23)34(31,32)18-19-8-4-3-5-9-19/h3-6,8-11,14-15,23H,2,7,12-13,16-18H2,1H3
InChIKeyHPSKNRISPUOOER-UHFFFAOYSA-N
MW502.04 g/mol
LogP4.35
Rot. Bonds9

About N-[[2-benzylsulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]-3-chloro-N-ethylbenzamide

N-[[2-benzylsulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]-3-chloro-N-ethylbenzamide (PubChem CID 83282315) has the molecular formula C25H28ClN3O4S and a molecular weight of 502.04 g/mol. Its IUPAC name is N-[[2-benzylsulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]-3-chloro-N-ethylbenzamide.

Molecular Properties

Compound NameN-[[2-benzylsulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]-3-chloro-N-ethylbenzamide
PubChem CID83282315
Molecular FormulaC25H28ClN3O4S
Molecular Weight502.04 g/mol
Exact Mass501.15
IUPAC NameN-[[2-benzylsulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]-3-chloro-N-ethylbenzamide
SMILESCCN(Cc1cnc(S(=O)(=O)Cc2ccccc2)n1CC1CCCO1)C(=O)c1cccc(Cl)c1
InChIInChI=1S/C25H28ClN3O4S/c1-2-28(24(30)20-10-6-11-21(26)14-20)16-22-15-27-25(29(22)17-23-12-7-13-33-23)34(31,32)18-19-8-4-3-5-9-19/h3-6,8-11,14-15,23H,2,7,12-13,16-18H2,1H3
InChIKeyHPSKNRISPUOOER-UHFFFAOYSA-N
XLogP4.35
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.04
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[2-benzylsulfonyl-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-ethyl-2-methylbenzamide
CID 93146989
3-chloro-N-[[2-[(4-fluorophenyl)methylsulfonyl]-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-prop-2-enylbenzamide
CID 98182089
3-chloro-N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-(2-methoxyethyl)benzamide
CID 98182592
N-[[2-[(4-fluorophenyl)methylsulfonyl]-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 42824484
N-ethyl-N-[[2-[(4-fluorophenyl)methylsulfonyl]-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-2-methylbenzamide
CID 93146857
N-ethyl-4-fluoro-N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]benzamide
CID 93146723
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-[(4-fluorophenyl)methylsulfonyl]imidazol-4-yl]methyl]-3-chloro-N-(cyclopropylmethyl)benzamide
CID 42825476
N-[[2-[(3-chlorophenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-4-fluoro-N-(oxolan-2-ylmethyl)benzamide
CID 42824317
1-[(2-benzylsulfonyl-3-prop-2-enylimidazol-4-yl)methyl]-3-(3-chlorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]urea
CID 93147391
N-[[2-benzylsulfonyl-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-3-methyl-N-propan-2-ylbutanamide
CID 93146950
1-[[2-benzylsulfonyl-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-1-cyclopropyl-3-propan-2-ylurea
CID 93147362

Frequently Asked Questions

What is the IUPAC name of N-[[2-benzylsulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]-3-chloro-N-ethylbenzamide?
The IUPAC name of N-[[2-benzylsulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]-3-chloro-N-ethylbenzamide (CID 83282315) is N-[[2-benzylsulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]-3-chloro-N-ethylbenzamide.
What is the SMILES notation for N-[[2-benzylsulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]-3-chloro-N-ethylbenzamide?
The canonical SMILES for N-[[2-benzylsulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]-3-chloro-N-ethylbenzamide is CCN(Cc1cnc(S(=O)(=O)Cc2ccccc2)n1CC1CCCO1)C(=O)c1cccc(Cl)c1.
What is the InChIKey of N-[[2-benzylsulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]-3-chloro-N-ethylbenzamide?
The InChIKey is HPSKNRISPUOOER-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN3O4S/c1-2-28(24(30)20-10-6-11-21(26)14-20)16-22-15-27-25(29(22)17-23-12-7-13-33-23)34(31,32)18-19-8-4-3-5-9-19/h3-6,8-11,14-15,23H,2,7,12-13,16-18H2,1H3.
What are the key properties of N-[[2-benzylsulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]-3-chloro-N-ethylbenzamide?
N-[[2-benzylsulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]-3-chloro-N-ethylbenzamide has a molecular weight of 502.04 g/mol, XLogP of 4.35, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-benzylsulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]-3-chloro-N-ethylbenzamide is sourced from PubChem (CID 83282315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).