N-[[2-benzylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]-3-fluoro-N-(2-morpholin-4-ylethyl)benzamide

C27H33FN4O5S — CID 42824354

IUPACN-[[2-benzylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]-3-fluoro-N-(2-morpholin-4-ylethyl)benzamide
SMILESCOCCn1c(CN(CCN2CCOCC2)C(=O)c2cccc(F)c2)cnc1S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C27H33FN4O5S/c1-36-15-14-32-25(19-29-27(32)38(34,35)21-22-6-3-2-4-7-22)20-31(11-10-30-12-16-37-17-13-30)26(33)23-8-5-9-24(28)18-23/h2-9,18-19H,10-17,20-21H2,1H3
InChIKeyMOYYQYQHMPJTDQ-UHFFFAOYSA-N
MW544.65 g/mol
LogP2.62
Rot. Bonds12

About N-[[2-benzylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]-3-fluoro-N-(2-morpholin-4-ylethyl)benzamide

N-[[2-benzylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]-3-fluoro-N-(2-morpholin-4-ylethyl)benzamide (PubChem CID 42824354) has the molecular formula C27H33FN4O5S and a molecular weight of 544.65 g/mol. Its IUPAC name is N-[[2-benzylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]-3-fluoro-N-(2-morpholin-4-ylethyl)benzamide.

Molecular Properties

Compound NameN-[[2-benzylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]-3-fluoro-N-(2-morpholin-4-ylethyl)benzamide
PubChem CID42824354
Molecular FormulaC27H33FN4O5S
Molecular Weight544.65 g/mol
Exact Mass544.22
IUPAC NameN-[[2-benzylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]-3-fluoro-N-(2-morpholin-4-ylethyl)benzamide
SMILESCOCCn1c(CN(CCN2CCOCC2)C(=O)c2cccc(F)c2)cnc1S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C27H33FN4O5S/c1-36-15-14-32-25(19-29-27(32)38(34,35)21-22-6-3-2-4-7-22)20-31(11-10-30-12-16-37-17-13-30)26(33)23-8-5-9-24(28)18-23/h2-9,18-19H,10-17,20-21H2,1H3
InChIKeyMOYYQYQHMPJTDQ-UHFFFAOYSA-N
XLogP2.62
TPSA93.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.65
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

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
N-[(2-benzylsulfonyl-3-prop-2-enylimidazol-4-yl)methyl]-N-(2-morpholin-4-ylethyl)-1,3-benzodioxole-5-carboxamide
CID 42824494
N-[[2-[(3-chlorophenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-3-methoxy-N-(2-morpholin-4-ylethyl)benzamide
CID 42826097
N-[(2-benzylsulfonyl-3-prop-2-enylimidazol-4-yl)methyl]-3-fluoro-N-prop-2-enylbenzamide
CID 42824507
N-[[2-benzylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]-N-propan-2-yl-1,3-benzodioxole-5-carboxamide
CID 42824361
3-fluoro-N-[[2-[(3-methoxyphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 42824348
3-chloro-N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-(2-methoxyethyl)benzamide
CID 98182592
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
N-[[3-benzyl-2-[(2-methylphenyl)methylsulfonyl]imidazol-4-yl]methyl]-3-fluoro-N-prop-2-enylbenzamide
CID 42825509
1-[[2-benzylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]-3-propan-2-yl-1-prop-2-enylurea
CID 42824514
N-benzyl-N-(2-methoxyethyl)-3-morpholin-4-ylsulfonylbenzamide
CID 9094422

Frequently Asked Questions

What is the IUPAC name of N-[[2-benzylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]-3-fluoro-N-(2-morpholin-4-ylethyl)benzamide?
The IUPAC name of N-[[2-benzylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]-3-fluoro-N-(2-morpholin-4-ylethyl)benzamide (CID 42824354) is N-[[2-benzylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]-3-fluoro-N-(2-morpholin-4-ylethyl)benzamide.
What is the SMILES notation for N-[[2-benzylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]-3-fluoro-N-(2-morpholin-4-ylethyl)benzamide?
The canonical SMILES for N-[[2-benzylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]-3-fluoro-N-(2-morpholin-4-ylethyl)benzamide is COCCn1c(CN(CCN2CCOCC2)C(=O)c2cccc(F)c2)cnc1S(=O)(=O)Cc1ccccc1.
What is the InChIKey of N-[[2-benzylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]-3-fluoro-N-(2-morpholin-4-ylethyl)benzamide?
The InChIKey is MOYYQYQHMPJTDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN4O5S/c1-36-15-14-32-25(19-29-27(32)38(34,35)21-22-6-3-2-4-7-22)20-31(11-10-30-12-16-37-17-13-30)26(33)23-8-5-9-24(28)18-23/h2-9,18-19H,10-17,20-21H2,1H3.
What are the key properties of N-[[2-benzylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]-3-fluoro-N-(2-morpholin-4-ylethyl)benzamide?
N-[[2-benzylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]-3-fluoro-N-(2-morpholin-4-ylethyl)benzamide has a molecular weight of 544.65 g/mol, XLogP of 2.62, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-benzylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]-3-fluoro-N-(2-morpholin-4-ylethyl)benzamide is sourced from PubChem (CID 42824354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).