N-[2-[2-[2-(2,3-dimethylphenyl)-2-(1H-imidazol-5-yl)ethoxy]ethoxy]ethyl]methanesulfonamide

C18H27N3O4S — CID 176559960

IUPACN-[2-[2-[2-(2,3-dimethylphenyl)-2-(1H-imidazol-5-yl)ethoxy]ethoxy]ethyl]methanesulfonamide
SMILESCc1cccc(C(COCCOCCNS(C)(=O)=O)c2cnc[nH]2)c1C
InChIInChI=1S/C18H27N3O4S/c1-14-5-4-6-16(15(14)2)17(18-11-19-13-20-18)12-25-10-9-24-8-7-21-26(3,22)23/h4-6,11,13,17,21H,7-10,12H2,1-3H3,(H,19,20)
InChIKeyMDCOEHUQSGGIGB-UHFFFAOYSA-N
MW381.50 g/mol
LogP1.74
Rot. Bonds11

About N-[2-[2-[2-(2,3-dimethylphenyl)-2-(1H-imidazol-5-yl)ethoxy]ethoxy]ethyl]methanesulfonamide

N-[2-[2-[2-(2,3-dimethylphenyl)-2-(1H-imidazol-5-yl)ethoxy]ethoxy]ethyl]methanesulfonamide (PubChem CID 176559960) has the molecular formula C18H27N3O4S and a molecular weight of 381.50 g/mol. Its IUPAC name is N-[2-[2-[2-(2,3-dimethylphenyl)-2-(1H-imidazol-5-yl)ethoxy]ethoxy]ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[2-[2-(2,3-dimethylphenyl)-2-(1H-imidazol-5-yl)ethoxy]ethoxy]ethyl]methanesulfonamide
PubChem CID176559960
Molecular FormulaC18H27N3O4S
Molecular Weight381.50 g/mol
Exact Mass381.17
IUPAC NameN-[2-[2-[2-(2,3-dimethylphenyl)-2-(1H-imidazol-5-yl)ethoxy]ethoxy]ethyl]methanesulfonamide
SMILESCc1cccc(C(COCCOCCNS(C)(=O)=O)c2cnc[nH]2)c1C
InChIInChI=1S/C18H27N3O4S/c1-14-5-4-6-16(15(14)2)17(18-11-19-13-20-18)12-25-10-9-24-8-7-21-26(3,22)23/h4-6,11,13,17,21H,7-10,12H2,1-3H3,(H,19,20)
InChIKeyMDCOEHUQSGGIGB-UHFFFAOYSA-N
XLogP1.74
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[2-[(2,3-dimethylphenyl)-(1H-imidazol-5-yl)methoxy]ethoxy]ethyl]methanesulfonamide
CID 172505571
2-[2-[2-(2,3-dimethylphenyl)-2-(1H-imidazol-5-yl)ethoxy]ethoxy]ethanamine
CID 172505839
1-[2-[5-(2,3-dimethylphenyl)-5-(1H-imidazol-5-yl)pentoxy]ethyl]-3-methylurea
CID 176560152
5-[1-(2,3-dimethylphenyl)-2-(3,4-dimethylphenyl)ethyl]-1H-imidazole
CID 177218655
N-[3-[(2,3-dimethylphenyl)-(1H-imidazol-5-yl)methyl]-2-fluorophenyl]methanesulfonamide
CID 176560035
5-[(1S)-1-(2,3-dimethylphenyl)ethyl]-1H-imidazole;formic acid
CID 155150082
3-[2-(2,3-dimethylphenyl)-2-(1H-imidazol-5-yl)ethyl]-N-(oxan-4-ylmethyl)benzenesulfonamide
CID 177218581
2-[[4-[2-(2,3-dimethylphenyl)-2-(1H-imidazol-5-yl)ethyl]benzoyl]amino]acetic acid
CID 172505587
4-[2-(2,3-dimethylphenyl)-2-(1H-imidazol-5-yl)ethyl]-2-hydroxybenzoic acid
CID 172505577
5-[(1S)-1,2,2,2-tetradeuterio-1-(2,3-dimethylphenyl)ethyl]-1H-imidazole
CID 169437868
N-[4-[2-(2,3-dimethylphenyl)-2-(1H-imidazol-5-yl)ethyl]-3-fluorophenyl]acetamide
CID 172505573
N-[4-[2-(2,3-dimethylphenyl)-2-(1H-imidazol-5-yl)ethyl]phenyl]-4-methylcyclohexane-1-carboxamide
CID 176560146

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-(2,3-dimethylphenyl)-2-(1H-imidazol-5-yl)ethoxy]ethoxy]ethyl]methanesulfonamide?
The IUPAC name of N-[2-[2-[2-(2,3-dimethylphenyl)-2-(1H-imidazol-5-yl)ethoxy]ethoxy]ethyl]methanesulfonamide (CID 176559960) is N-[2-[2-[2-(2,3-dimethylphenyl)-2-(1H-imidazol-5-yl)ethoxy]ethoxy]ethyl]methanesulfonamide.
What is the SMILES notation for N-[2-[2-[2-(2,3-dimethylphenyl)-2-(1H-imidazol-5-yl)ethoxy]ethoxy]ethyl]methanesulfonamide?
The canonical SMILES for N-[2-[2-[2-(2,3-dimethylphenyl)-2-(1H-imidazol-5-yl)ethoxy]ethoxy]ethyl]methanesulfonamide is Cc1cccc(C(COCCOCCNS(C)(=O)=O)c2cnc[nH]2)c1C.
What is the InChIKey of N-[2-[2-[2-(2,3-dimethylphenyl)-2-(1H-imidazol-5-yl)ethoxy]ethoxy]ethyl]methanesulfonamide?
The InChIKey is MDCOEHUQSGGIGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O4S/c1-14-5-4-6-16(15(14)2)17(18-11-19-13-20-18)12-25-10-9-24-8-7-21-26(3,22)23/h4-6,11,13,17,21H,7-10,12H2,1-3H3,(H,19,20).
What are the key properties of N-[2-[2-[2-(2,3-dimethylphenyl)-2-(1H-imidazol-5-yl)ethoxy]ethoxy]ethyl]methanesulfonamide?
N-[2-[2-[2-(2,3-dimethylphenyl)-2-(1H-imidazol-5-yl)ethoxy]ethoxy]ethyl]methanesulfonamide has a molecular weight of 381.50 g/mol, XLogP of 1.74, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[2-(2,3-dimethylphenyl)-2-(1H-imidazol-5-yl)ethoxy]ethoxy]ethyl]methanesulfonamide is sourced from PubChem (CID 176559960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).