2-chloro-N-[[1-[[2-[2-(methanesulfonamido)-2-oxoethoxy]phenyl]methyl]benzimidazol-2-yl]methyl]-3,4-dimethoxy-N-(3-methylbutyl)benzamide

C32H37ClN4O7S — CID 70135413

IUPAC2-chloro-N-[[1-[[2-[2-(methanesulfonamido)-2-oxoethoxy]phenyl]methyl]benzimidazol-2-yl]methyl]-3,4-dimethoxy-N-(3-methylbutyl)benzamide
SMILESCOc1ccc(C(=O)N(CCC(C)C)Cc2nc3ccccc3n2Cc2ccccc2OCC(=O)NS(C)(=O)=O)c(Cl)c1OC
InChIInChI=1S/C32H37ClN4O7S/c1-21(2)16-17-36(32(39)23-14-15-27(42-3)31(43-4)30(23)33)19-28-34-24-11-7-8-12-25(24)37(28)18-22-10-6-9-13-26(22)44-20-29(38)35-45(5,40)41/h6-15,21H,16-20H2,1-5H3,(H,35,38)
InChIKeyXPXARBKADKFPAO-UHFFFAOYSA-N
MW657.19 g/mol
LogP4.90
Rot. Bonds14

About 2-chloro-N-[[1-[[2-[2-(methanesulfonamido)-2-oxoethoxy]phenyl]methyl]benzimidazol-2-yl]methyl]-3,4-dimethoxy-N-(3-methylbutyl)benzamide

2-chloro-N-[[1-[[2-[2-(methanesulfonamido)-2-oxoethoxy]phenyl]methyl]benzimidazol-2-yl]methyl]-3,4-dimethoxy-N-(3-methylbutyl)benzamide (PubChem CID 70135413) has the molecular formula C32H37ClN4O7S and a molecular weight of 657.19 g/mol. Its IUPAC name is 2-chloro-N-[[1-[[2-[2-(methanesulfonamido)-2-oxoethoxy]phenyl]methyl]benzimidazol-2-yl]methyl]-3,4-dimethoxy-N-(3-methylbutyl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[[1-[[2-[2-(methanesulfonamido)-2-oxoethoxy]phenyl]methyl]benzimidazol-2-yl]methyl]-3,4-dimethoxy-N-(3-methylbutyl)benzamide
PubChem CID70135413
Molecular FormulaC32H37ClN4O7S
Molecular Weight657.19 g/mol
Exact Mass656.21
IUPAC Name2-chloro-N-[[1-[[2-[2-(methanesulfonamido)-2-oxoethoxy]phenyl]methyl]benzimidazol-2-yl]methyl]-3,4-dimethoxy-N-(3-methylbutyl)benzamide
SMILESCOc1ccc(C(=O)N(CCC(C)C)Cc2nc3ccccc3n2Cc2ccccc2OCC(=O)NS(C)(=O)=O)c(Cl)c1OC
InChIInChI=1S/C32H37ClN4O7S/c1-21(2)16-17-36(32(39)23-14-15-27(42-3)31(43-4)30(23)33)19-28-34-24-11-7-8-12-25(24)37(28)18-22-10-6-9-13-26(22)44-20-29(38)35-45(5,40)41/h6-15,21H,16-20H2,1-5H3,(H,35,38)
InChIKeyXPXARBKADKFPAO-UHFFFAOYSA-N
XLogP4.90
TPSA129.06 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500657.19
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-chloro-N-[[1-[[2-[2-(methanesulfonamido)-2-oxoethoxy]phenyl]methyl]benzimidazol-2-yl]methyl]-3,4-dimethoxy-N-(3-methylbutyl)benzamide with MolForge

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Related Compounds

ethyl 2-[2-[[2-[[(2-chloro-3,4-dimethoxybenzoyl)-(3-methylbutyl)amino]methyl]benzimidazol-1-yl]methyl]phenoxy]acetate
CID 70135430
2-chloro-3,4-dimethoxy-N-[[1-[(2-methoxyphenyl)methyl]imidazo[4,5-c]pyridin-2-yl]methyl]-N-(3-methylbutyl)benzamide
CID 70134950
2-[2-[[2-[[(2-chloro-3,4-dimethoxybenzoyl)-(3-methylbutyl)amino]methyl]-4,5-dimethylimidazol-1-yl]methyl]phenoxy]acetic acid
CID 10281081
[3-[[2-[[(2-chloro-3,4-dimethoxybenzoyl)-(3-methylbutyl)amino]methyl]benzimidazol-1-yl]methyl]phenyl] methanesulfonate
CID 18684969
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-benzyl-4,5-dichloroimidazol-2-yl)methyl]-2-chloro-3,4-dimethoxy-N-(3-methylbutyl)benzamide
CID 10301806
N-[[1-[(5-bromo-2-hydroxyphenyl)methyl]-4,5-dimethylimidazol-2-yl]methyl]-2-chloro-3,4-dimethoxy-N-(3-methylbutyl)benzamide
CID 23555795
N-[(1-butylbenzimidazol-2-yl)methyl]-5-chloro-2-methoxy-N-(3-methylbutyl)benzamide
CID 18733389
N-(2-chloro-3,4-dimethoxyphenyl)-N-[[1-[(2-methoxy-3-nitrophenyl)methyl]benzimidazol-2-yl]methyl]-4-methylpentanamide
CID 54162331
5-(2-chloro-3,4-dimethoxyphenyl)-N-[[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]methyl]-4-methylpentanamide
CID 57205025
2-chloro-N-[[4-[(2-cyanophenyl)methyl]-1,5-dimethylimidazol-2-yl]methyl]-3,4-dimethoxy-N-(3-methylbutyl)benzamide
CID 70249366

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[1-[[2-[2-(methanesulfonamido)-2-oxoethoxy]phenyl]methyl]benzimidazol-2-yl]methyl]-3,4-dimethoxy-N-(3-methylbutyl)benzamide?
The IUPAC name of 2-chloro-N-[[1-[[2-[2-(methanesulfonamido)-2-oxoethoxy]phenyl]methyl]benzimidazol-2-yl]methyl]-3,4-dimethoxy-N-(3-methylbutyl)benzamide (CID 70135413) is 2-chloro-N-[[1-[[2-[2-(methanesulfonamido)-2-oxoethoxy]phenyl]methyl]benzimidazol-2-yl]methyl]-3,4-dimethoxy-N-(3-methylbutyl)benzamide.
What is the SMILES notation for 2-chloro-N-[[1-[[2-[2-(methanesulfonamido)-2-oxoethoxy]phenyl]methyl]benzimidazol-2-yl]methyl]-3,4-dimethoxy-N-(3-methylbutyl)benzamide?
The canonical SMILES for 2-chloro-N-[[1-[[2-[2-(methanesulfonamido)-2-oxoethoxy]phenyl]methyl]benzimidazol-2-yl]methyl]-3,4-dimethoxy-N-(3-methylbutyl)benzamide is COc1ccc(C(=O)N(CCC(C)C)Cc2nc3ccccc3n2Cc2ccccc2OCC(=O)NS(C)(=O)=O)c(Cl)c1OC.
What is the InChIKey of 2-chloro-N-[[1-[[2-[2-(methanesulfonamido)-2-oxoethoxy]phenyl]methyl]benzimidazol-2-yl]methyl]-3,4-dimethoxy-N-(3-methylbutyl)benzamide?
The InChIKey is XPXARBKADKFPAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37ClN4O7S/c1-21(2)16-17-36(32(39)23-14-15-27(42-3)31(43-4)30(23)33)19-28-34-24-11-7-8-12-25(24)37(28)18-22-10-6-9-13-26(22)44-20-29(38)35-45(5,40)41/h6-15,21H,16-20H2,1-5H3,(H,35,38).
What are the key properties of 2-chloro-N-[[1-[[2-[2-(methanesulfonamido)-2-oxoethoxy]phenyl]methyl]benzimidazol-2-yl]methyl]-3,4-dimethoxy-N-(3-methylbutyl)benzamide?
2-chloro-N-[[1-[[2-[2-(methanesulfonamido)-2-oxoethoxy]phenyl]methyl]benzimidazol-2-yl]methyl]-3,4-dimethoxy-N-(3-methylbutyl)benzamide has a molecular weight of 657.19 g/mol, XLogP of 4.90, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[1-[[2-[2-(methanesulfonamido)-2-oxoethoxy]phenyl]methyl]benzimidazol-2-yl]methyl]-3,4-dimethoxy-N-(3-methylbutyl)benzamide is sourced from PubChem (CID 70135413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).