N-[4-[2-[1-(2-methoxyethyl)-4,5-dimethylimidazol-2-yl]sulfanylpropanoyl]phenyl]methanesulfonamide

C18H25N3O4S2 — CID 55640224

IUPACN-[4-[2-[1-(2-methoxyethyl)-4,5-dimethylimidazol-2-yl]sulfanylpropanoyl]phenyl]methanesulfonamide
SMILESCOCCn1c(SC(C)C(=O)c2ccc(NS(C)(=O)=O)cc2)nc(C)c1C
InChIInChI=1S/C18H25N3O4S2/c1-12-13(2)21(10-11-25-4)18(19-12)26-14(3)17(22)15-6-8-16(9-7-15)20-27(5,23)24/h6-9,14,20H,10-11H2,1-5H3
InChIKeyRMMPMUJMVKPMEX-UHFFFAOYSA-N
MW411.55 g/mol
LogP2.88
Rot. Bonds9

About N-[4-[2-[1-(2-methoxyethyl)-4,5-dimethylimidazol-2-yl]sulfanylpropanoyl]phenyl]methanesulfonamide

N-[4-[2-[1-(2-methoxyethyl)-4,5-dimethylimidazol-2-yl]sulfanylpropanoyl]phenyl]methanesulfonamide (PubChem CID 55640224) has the molecular formula C18H25N3O4S2 and a molecular weight of 411.55 g/mol. Its IUPAC name is N-[4-[2-[1-(2-methoxyethyl)-4,5-dimethylimidazol-2-yl]sulfanylpropanoyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[2-[1-(2-methoxyethyl)-4,5-dimethylimidazol-2-yl]sulfanylpropanoyl]phenyl]methanesulfonamide
PubChem CID55640224
Molecular FormulaC18H25N3O4S2
Molecular Weight411.55 g/mol
Exact Mass411.13
IUPAC NameN-[4-[2-[1-(2-methoxyethyl)-4,5-dimethylimidazol-2-yl]sulfanylpropanoyl]phenyl]methanesulfonamide
SMILESCOCCn1c(SC(C)C(=O)c2ccc(NS(C)(=O)=O)cc2)nc(C)c1C
InChIInChI=1S/C18H25N3O4S2/c1-12-13(2)21(10-11-25-4)18(19-12)26-14(3)17(22)15-6-8-16(9-7-15)20-27(5,23)24/h6-9,14,20H,10-11H2,1-5H3
InChIKeyRMMPMUJMVKPMEX-UHFFFAOYSA-N
XLogP2.88
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[1-(2-methoxyethyl)-4,5-dimethylimidazol-2-yl]sulfanyl-1-(2,4,5-trimethylphenyl)propan-1-one
CID 55517155
2-[1-(2-methoxyethyl)-4,5-dimethylimidazol-2-yl]sulfanyl-N-(methylcarbamoyl)propanamide
CID 51329528
N-[4-[(2S)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]methanesulfonamide
CID 40942880
N-[4-[2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanoyl]phenyl]methanesulfonamide
CID 43023378
2-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanyl-1-phenylpropan-1-one
CID 55590413
N-benzyl-2-[1-(2-methoxyethyl)-4,5-dimethylimidazol-2-yl]sulfanyl-N-methylpropanamide
CID 55640413
N-[4-[(2S)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]methanesulfonamide
CID 40953335
N-[4-[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]methanesulfonamide
CID 51318267
2-[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanyl-3-(2-methoxyethyl)quinazolin-4-one
CID 9360498
N-[4-[2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]methanesulfonamide
CID 43023340
N-[4-[2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylpropanoyl]phenyl]methanesulfonamide
CID 18207981
2-[(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl]sulfanyl-3-(2-methoxyethyl)quinazolin-4-one
CID 7979144

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[1-(2-methoxyethyl)-4,5-dimethylimidazol-2-yl]sulfanylpropanoyl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[2-[1-(2-methoxyethyl)-4,5-dimethylimidazol-2-yl]sulfanylpropanoyl]phenyl]methanesulfonamide (CID 55640224) is N-[4-[2-[1-(2-methoxyethyl)-4,5-dimethylimidazol-2-yl]sulfanylpropanoyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[2-[1-(2-methoxyethyl)-4,5-dimethylimidazol-2-yl]sulfanylpropanoyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[2-[1-(2-methoxyethyl)-4,5-dimethylimidazol-2-yl]sulfanylpropanoyl]phenyl]methanesulfonamide is COCCn1c(SC(C)C(=O)c2ccc(NS(C)(=O)=O)cc2)nc(C)c1C.
What is the InChIKey of N-[4-[2-[1-(2-methoxyethyl)-4,5-dimethylimidazol-2-yl]sulfanylpropanoyl]phenyl]methanesulfonamide?
The InChIKey is RMMPMUJMVKPMEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O4S2/c1-12-13(2)21(10-11-25-4)18(19-12)26-14(3)17(22)15-6-8-16(9-7-15)20-27(5,23)24/h6-9,14,20H,10-11H2,1-5H3.
What are the key properties of N-[4-[2-[1-(2-methoxyethyl)-4,5-dimethylimidazol-2-yl]sulfanylpropanoyl]phenyl]methanesulfonamide?
N-[4-[2-[1-(2-methoxyethyl)-4,5-dimethylimidazol-2-yl]sulfanylpropanoyl]phenyl]methanesulfonamide has a molecular weight of 411.55 g/mol, XLogP of 2.88, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[1-(2-methoxyethyl)-4,5-dimethylimidazol-2-yl]sulfanylpropanoyl]phenyl]methanesulfonamide is sourced from PubChem (CID 55640224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).