[3-[[2-[[(2-chloro-3,4-dimethoxybenzoyl)-(3-methylbutyl)amino]methyl]benzimidazol-1-yl]methyl]phenyl] methanesulfonate

C30H34ClN3O6S — CID 18684969

IUPAC[3-[[2-[[(2-chloro-3,4-dimethoxybenzoyl)-(3-methylbutyl)amino]methyl]benzimidazol-1-yl]methyl]phenyl] methanesulfonate
SMILESCOc1ccc(C(=O)N(CCC(C)C)Cc2nc3ccccc3n2Cc2cccc(OS(C)(=O)=O)c2)c(Cl)c1OC
InChIInChI=1S/C30H34ClN3O6S/c1-20(2)15-16-33(30(35)23-13-14-26(38-3)29(39-4)28(23)31)19-27-32-24-11-6-7-12-25(24)34(27)18-21-9-8-10-22(17-21)40-41(5,36)37/h6-14,17,20H,15-16,18-19H2,1-5H3
InChIKeyXZWIBJFXGPZGDI-UHFFFAOYSA-N
MW600.14 g/mol
LogP5.78
Rot. Bonds12

About [3-[[2-[[(2-chloro-3,4-dimethoxybenzoyl)-(3-methylbutyl)amino]methyl]benzimidazol-1-yl]methyl]phenyl] methanesulfonate

[3-[[2-[[(2-chloro-3,4-dimethoxybenzoyl)-(3-methylbutyl)amino]methyl]benzimidazol-1-yl]methyl]phenyl] methanesulfonate (PubChem CID 18684969) has the molecular formula C30H34ClN3O6S and a molecular weight of 600.14 g/mol. Its IUPAC name is [3-[[2-[[(2-chloro-3,4-dimethoxybenzoyl)-(3-methylbutyl)amino]methyl]benzimidazol-1-yl]methyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[3-[[2-[[(2-chloro-3,4-dimethoxybenzoyl)-(3-methylbutyl)amino]methyl]benzimidazol-1-yl]methyl]phenyl] methanesulfonate
PubChem CID18684969
Molecular FormulaC30H34ClN3O6S
Molecular Weight600.14 g/mol
Exact Mass599.19
IUPAC Name[3-[[2-[[(2-chloro-3,4-dimethoxybenzoyl)-(3-methylbutyl)amino]methyl]benzimidazol-1-yl]methyl]phenyl] methanesulfonate
SMILESCOc1ccc(C(=O)N(CCC(C)C)Cc2nc3ccccc3n2Cc2cccc(OS(C)(=O)=O)c2)c(Cl)c1OC
InChIInChI=1S/C30H34ClN3O6S/c1-20(2)15-16-33(30(35)23-13-14-26(38-3)29(39-4)28(23)31)19-27-32-24-11-6-7-12-25(24)34(27)18-21-9-8-10-22(17-21)40-41(5,36)37/h6-14,17,20H,15-16,18-19H2,1-5H3
InChIKeyXZWIBJFXGPZGDI-UHFFFAOYSA-N
XLogP5.78
TPSA99.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.14
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[[1-[[2-[2-(methanesulfonamido)-2-oxoethoxy]phenyl]methyl]benzimidazol-2-yl]methyl]-3,4-dimethoxy-N-(3-methylbutyl)benzamide
CID 70135413
N-[(1-benzyl-4,5-dichloroimidazol-2-yl)methyl]-2-chloro-3,4-dimethoxy-N-(3-methylbutyl)benzamide
CID 10301806
2-chloro-3,4-dimethoxy-N-[[1-[(2-methoxyphenyl)methyl]imidazo[4,5-c]pyridin-2-yl]methyl]-N-(3-methylbutyl)benzamide
CID 70134950
ethyl 2-[2-[[2-[[(2-chloro-3,4-dimethoxybenzoyl)-(3-methylbutyl)amino]methyl]benzimidazol-1-yl]methyl]phenoxy]acetate
CID 70135430
2-chloro-N-[[4,5-dimethyl-1-[(2-methylphenyl)methyl]imidazol-2-yl]methyl]-3,4-dimethoxy-N-(3-methylbutyl)benzamide
CID 10163844
2-chloro-3,4-dimethoxy-N-(3-methylbutyl)-N-[(3-methylimidazo[4,5-b]pyridin-2-yl)methyl]benzamide
CID 18684971
N-[(1-butylbenzimidazol-2-yl)methyl]-5-chloro-2-methoxy-N-(3-methylbutyl)benzamide
CID 18733389
2-[2-[[2-[[(2-chloro-3,4-dimethoxybenzoyl)-(3-methylbutyl)amino]methyl]-4,5-dimethylimidazol-1-yl]methyl]phenoxy]acetic acid
CID 10281081
N-[[1-[(5-bromo-2-hydroxyphenyl)methyl]-4,5-dimethylimidazol-2-yl]methyl]-2-chloro-3,4-dimethoxy-N-(3-methylbutyl)benzamide
CID 23555795
5-chloro-N-[(1-cyclohexylbenzimidazol-2-yl)methyl]-2-methoxy-N-(3-methylbutyl)benzamide
CID 18733197
N-(2-chloro-3,4-dimethoxyphenyl)-N-[[1-[(2-methoxy-3-nitrophenyl)methyl]benzimidazol-2-yl]methyl]-4-methylpentanamide
CID 54162331
N-[(1-benzylbenzimidazol-2-yl)methyl]-2-fluoro-N-(2-methylpropyl)benzamide
CID 18733309

Frequently Asked Questions

What is the IUPAC name of [3-[[2-[[(2-chloro-3,4-dimethoxybenzoyl)-(3-methylbutyl)amino]methyl]benzimidazol-1-yl]methyl]phenyl] methanesulfonate?
The IUPAC name of [3-[[2-[[(2-chloro-3,4-dimethoxybenzoyl)-(3-methylbutyl)amino]methyl]benzimidazol-1-yl]methyl]phenyl] methanesulfonate (CID 18684969) is [3-[[2-[[(2-chloro-3,4-dimethoxybenzoyl)-(3-methylbutyl)amino]methyl]benzimidazol-1-yl]methyl]phenyl] methanesulfonate.
What is the SMILES notation for [3-[[2-[[(2-chloro-3,4-dimethoxybenzoyl)-(3-methylbutyl)amino]methyl]benzimidazol-1-yl]methyl]phenyl] methanesulfonate?
The canonical SMILES for [3-[[2-[[(2-chloro-3,4-dimethoxybenzoyl)-(3-methylbutyl)amino]methyl]benzimidazol-1-yl]methyl]phenyl] methanesulfonate is COc1ccc(C(=O)N(CCC(C)C)Cc2nc3ccccc3n2Cc2cccc(OS(C)(=O)=O)c2)c(Cl)c1OC.
What is the InChIKey of [3-[[2-[[(2-chloro-3,4-dimethoxybenzoyl)-(3-methylbutyl)amino]methyl]benzimidazol-1-yl]methyl]phenyl] methanesulfonate?
The InChIKey is XZWIBJFXGPZGDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClN3O6S/c1-20(2)15-16-33(30(35)23-13-14-26(38-3)29(39-4)28(23)31)19-27-32-24-11-6-7-12-25(24)34(27)18-21-9-8-10-22(17-21)40-41(5,36)37/h6-14,17,20H,15-16,18-19H2,1-5H3.
What are the key properties of [3-[[2-[[(2-chloro-3,4-dimethoxybenzoyl)-(3-methylbutyl)amino]methyl]benzimidazol-1-yl]methyl]phenyl] methanesulfonate?
[3-[[2-[[(2-chloro-3,4-dimethoxybenzoyl)-(3-methylbutyl)amino]methyl]benzimidazol-1-yl]methyl]phenyl] methanesulfonate has a molecular weight of 600.14 g/mol, XLogP of 5.78, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-[[(2-chloro-3,4-dimethoxybenzoyl)-(3-methylbutyl)amino]methyl]benzimidazol-1-yl]methyl]phenyl] methanesulfonate is sourced from PubChem (CID 18684969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).