3-[4-(3-ethyl-2-phenyl-2H-imidazol-3-ium-4-yl)imidazol-1-yl]-N-[3-(methanesulfonamido)-2-methoxy-5-(1-methylcyclopropyl)phenyl]-4-methylbenzamide

C34H37N6O4S+ — CID 76571112

IUPAC3-[4-(3-ethyl-2-phenyl-2H-imidazol-3-ium-4-yl)imidazol-1-yl]-N-[3-(methanesulfonamido)-2-methoxy-5-(1-methylcyclopropyl)phenyl]-4-methylbenzamide
SMILESCC[N+]1=C(c2cn(-c3cc(C(=O)Nc4cc(C5(C)CC5)cc(NS(C)(=O)=O)c4OC)ccc3C)cn2)C=NC1c1ccccc1
InChIInChI=1S/C34H36N6O4S/c1-6-40-30(19-35-32(40)23-10-8-7-9-11-23)28-20-39(21-36-28)29-16-24(13-12-22(29)2)33(41)37-26-17-25(34(3)14-15-34)18-27(31(26)44-4)38-45(5,42)43/h7-13,16-21,32,38H,6,14-15H2,1-5H3/p+1
InChIKeyOXRFSZGZPPEWCE-UHFFFAOYSA-O
MW625.78 g/mol
LogP5.47
Rot. Bonds10

About 3-[4-(3-ethyl-2-phenyl-2H-imidazol-3-ium-4-yl)imidazol-1-yl]-N-[3-(methanesulfonamido)-2-methoxy-5-(1-methylcyclopropyl)phenyl]-4-methylbenzamide

3-[4-(3-ethyl-2-phenyl-2H-imidazol-3-ium-4-yl)imidazol-1-yl]-N-[3-(methanesulfonamido)-2-methoxy-5-(1-methylcyclopropyl)phenyl]-4-methylbenzamide (PubChem CID 76571112) has the molecular formula C34H37N6O4S+ and a molecular weight of 625.78 g/mol. Its IUPAC name is 3-[4-(3-ethyl-2-phenyl-2H-imidazol-3-ium-4-yl)imidazol-1-yl]-N-[3-(methanesulfonamido)-2-methoxy-5-(1-methylcyclopropyl)phenyl]-4-methylbenzamide.

Molecular Properties

Compound Name3-[4-(3-ethyl-2-phenyl-2H-imidazol-3-ium-4-yl)imidazol-1-yl]-N-[3-(methanesulfonamido)-2-methoxy-5-(1-methylcyclopropyl)phenyl]-4-methylbenzamide
PubChem CID76571112
Molecular FormulaC34H37N6O4S+
Molecular Weight625.78 g/mol
Exact Mass625.26
IUPAC Name3-[4-(3-ethyl-2-phenyl-2H-imidazol-3-ium-4-yl)imidazol-1-yl]-N-[3-(methanesulfonamido)-2-methoxy-5-(1-methylcyclopropyl)phenyl]-4-methylbenzamide
SMILESCC[N+]1=C(c2cn(-c3cc(C(=O)Nc4cc(C5(C)CC5)cc(NS(C)(=O)=O)c4OC)ccc3C)cn2)C=NC1c1ccccc1
InChIInChI=1S/C34H36N6O4S/c1-6-40-30(19-35-32(40)23-10-8-7-9-11-23)28-20-39(21-36-28)29-16-24(13-12-22(29)2)33(41)37-26-17-25(34(3)14-15-34)18-27(31(26)44-4)38-45(5,42)43/h7-13,16-21,32,38H,6,14-15H2,1-5H3/p+1
InChIKeyOXRFSZGZPPEWCE-UHFFFAOYSA-O
XLogP5.47
TPSA117.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.78
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-[4-(5-ethyl-1-phenylpyrazol-4-yl)imidazol-1-yl]-N-[3-(methanesulfonamido)-2-methoxy-5-(1-methylcyclopropyl)phenyl]-4-methylbenzamide
CID 21097093
3-[4-(5-ethyl-1-phenylpyrazol-4-yl)imidazol-1-yl]-N-[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 21097094
3-[4-(2-cyclopropyl-1-methylimidazol-4-yl)triazol-1-yl]-N-[3-(methanesulfonamido)-2-methoxy-5-(1-methylcyclopropyl)phenyl]-4-methylbenzamide
CID 24759159
3-[5-(1-cyclopropyl-5-ethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-N-[3-(methanesulfonamido)-2-methoxy-5-(1-methylcyclopropyl)phenyl]-4-methylbenzamide
CID 58861316
N-[3-(methanesulfonamido)-2-methoxy-5-(1-methylcyclopropyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylbenzamide
CID 21097097
ethyl 1-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-methylphenyl]imidazole-4-carboxylate
CID 11562766
1-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-methylphenyl]imidazole-4-carboxylic acid;pyridin-3-ylmethanamine
CID 69342501
1-[5-[[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]pyrazole-4-carboxylic acid
CID 69056210
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-5-yl)triazol-1-yl]-4-methylbenzamide
CID 21097136
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[4-(6-methyl-3-pyridinyl)-4,5-dihydrotriazol-1-yl]benzamide
CID 90704219
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[4-(2-methyl-3-pyridinyl)-4,5-dihydrotriazol-1-yl]benzamide
CID 91070095
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-(4,5-dihydro-1,3-thiazol-5-yl)triazol-1-yl]-4-methylbenzamide
CID 71195039

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-ethyl-2-phenyl-2H-imidazol-3-ium-4-yl)imidazol-1-yl]-N-[3-(methanesulfonamido)-2-methoxy-5-(1-methylcyclopropyl)phenyl]-4-methylbenzamide?
The IUPAC name of 3-[4-(3-ethyl-2-phenyl-2H-imidazol-3-ium-4-yl)imidazol-1-yl]-N-[3-(methanesulfonamido)-2-methoxy-5-(1-methylcyclopropyl)phenyl]-4-methylbenzamide (CID 76571112) is 3-[4-(3-ethyl-2-phenyl-2H-imidazol-3-ium-4-yl)imidazol-1-yl]-N-[3-(methanesulfonamido)-2-methoxy-5-(1-methylcyclopropyl)phenyl]-4-methylbenzamide.
What is the SMILES notation for 3-[4-(3-ethyl-2-phenyl-2H-imidazol-3-ium-4-yl)imidazol-1-yl]-N-[3-(methanesulfonamido)-2-methoxy-5-(1-methylcyclopropyl)phenyl]-4-methylbenzamide?
The canonical SMILES for 3-[4-(3-ethyl-2-phenyl-2H-imidazol-3-ium-4-yl)imidazol-1-yl]-N-[3-(methanesulfonamido)-2-methoxy-5-(1-methylcyclopropyl)phenyl]-4-methylbenzamide is CC[N+]1=C(c2cn(-c3cc(C(=O)Nc4cc(C5(C)CC5)cc(NS(C)(=O)=O)c4OC)ccc3C)cn2)C=NC1c1ccccc1.
What is the InChIKey of 3-[4-(3-ethyl-2-phenyl-2H-imidazol-3-ium-4-yl)imidazol-1-yl]-N-[3-(methanesulfonamido)-2-methoxy-5-(1-methylcyclopropyl)phenyl]-4-methylbenzamide?
The InChIKey is OXRFSZGZPPEWCE-UHFFFAOYSA-O. The full InChI is InChI=1S/C34H36N6O4S/c1-6-40-30(19-35-32(40)23-10-8-7-9-11-23)28-20-39(21-36-28)29-16-24(13-12-22(29)2)33(41)37-26-17-25(34(3)14-15-34)18-27(31(26)44-4)38-45(5,42)43/h7-13,16-21,32,38H,6,14-15H2,1-5H3/p+1.
What are the key properties of 3-[4-(3-ethyl-2-phenyl-2H-imidazol-3-ium-4-yl)imidazol-1-yl]-N-[3-(methanesulfonamido)-2-methoxy-5-(1-methylcyclopropyl)phenyl]-4-methylbenzamide?
3-[4-(3-ethyl-2-phenyl-2H-imidazol-3-ium-4-yl)imidazol-1-yl]-N-[3-(methanesulfonamido)-2-methoxy-5-(1-methylcyclopropyl)phenyl]-4-methylbenzamide has a molecular weight of 625.78 g/mol, XLogP of 5.47, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-ethyl-2-phenyl-2H-imidazol-3-ium-4-yl)imidazol-1-yl]-N-[3-(methanesulfonamido)-2-methoxy-5-(1-methylcyclopropyl)phenyl]-4-methylbenzamide is sourced from PubChem (CID 76571112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).