2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]-N-methyl-N-[2-(4-methylphenyl)sulfonylsulfanylethyl]benzamide

C33H34ClNO7S2 — CID 142554376

IUPAC2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]-N-methyl-N-[2-(4-methylphenyl)sulfonylsulfanylethyl]benzamide
SMILESCOc1ccc(COc2ccc(C(=O)N(C)CCSS(=O)(=O)c3ccc(C)cc3)c(Cl)c2OCc2ccc(OC)cc2)cc1
InChIInChI=1S/C33H34ClNO7S2/c1-23-5-15-28(16-6-23)44(37,38)43-20-19-35(2)33(36)29-17-18-30(41-21-24-7-11-26(39-3)12-8-24)32(31(29)34)42-22-25-9-13-27(40-4)14-10-25/h5-18H,19-22H2,1-4H3
InChIKeyGRDGNXKHILOQFL-UHFFFAOYSA-N
MW656.22 g/mol
LogP7.02
Rot. Bonds14

About 2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]-N-methyl-N-[2-(4-methylphenyl)sulfonylsulfanylethyl]benzamide

2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]-N-methyl-N-[2-(4-methylphenyl)sulfonylsulfanylethyl]benzamide (PubChem CID 142554376) has the molecular formula C33H34ClNO7S2 and a molecular weight of 656.22 g/mol. Its IUPAC name is 2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]-N-methyl-N-[2-(4-methylphenyl)sulfonylsulfanylethyl]benzamide.

Molecular Properties

Compound Name2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]-N-methyl-N-[2-(4-methylphenyl)sulfonylsulfanylethyl]benzamide
PubChem CID142554376
Molecular FormulaC33H34ClNO7S2
Molecular Weight656.22 g/mol
Exact Mass655.15
IUPAC Name2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]-N-methyl-N-[2-(4-methylphenyl)sulfonylsulfanylethyl]benzamide
SMILESCOc1ccc(COc2ccc(C(=O)N(C)CCSS(=O)(=O)c3ccc(C)cc3)c(Cl)c2OCc2ccc(OC)cc2)cc1
InChIInChI=1S/C33H34ClNO7S2/c1-23-5-15-28(16-6-23)44(37,38)43-20-19-35(2)33(36)29-17-18-30(41-21-24-7-11-26(39-3)12-8-24)32(31(29)34)42-22-25-9-13-27(40-4)14-10-25/h5-18H,19-22H2,1-4H3
InChIKeyGRDGNXKHILOQFL-UHFFFAOYSA-N
XLogP7.02
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.22
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]-N-[methyl-[2-(4-methylphenyl)sulfonylsulfanylethyl]amino]carbamate
CID 142554320
2-chloro-N-methoxy-3,4-bis[(4-methoxyphenyl)methoxy]-N-methylbenzamide
CID 118460229
tert-butyl N-[(2Z)-2-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-2-trityloxyiminoacetyl]-N-[2-(4-methylphenyl)sulfonylsulfanylethyl]carbamate
CID 142554328
tert-butyl N-[(2Z)-2-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-2-morpholin-4-yliminoacetyl]-N-[2-(4-methylphenyl)sulfonylsulfanylethyl]carbamate
CID 142554313
N-[2-[[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]amino]ethylcarbamoyl]sulfamoyl chloride
CID 139576821
9-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-2,8,9-trioxononanoic acid
CID 160853535
2-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-2-methylimino-N-propylacetamide
CID 157141760
tert-butyl N-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]-N-[(2Z)-2-hydrazinyl-2-hydrazinylideneethyl]carbamate
CID 139577017
1-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-3-(2H-tetrazol-5-yl)propan-1-one
CID 159938240
2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzaldehyde
CID 88918697
(2S)-2-[[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]amino]-4-hydroxybutanoic acid
CID 90395237
[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 163288665

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]-N-methyl-N-[2-(4-methylphenyl)sulfonylsulfanylethyl]benzamide?
The IUPAC name of 2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]-N-methyl-N-[2-(4-methylphenyl)sulfonylsulfanylethyl]benzamide (CID 142554376) is 2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]-N-methyl-N-[2-(4-methylphenyl)sulfonylsulfanylethyl]benzamide.
What is the SMILES notation for 2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]-N-methyl-N-[2-(4-methylphenyl)sulfonylsulfanylethyl]benzamide?
The canonical SMILES for 2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]-N-methyl-N-[2-(4-methylphenyl)sulfonylsulfanylethyl]benzamide is COc1ccc(COc2ccc(C(=O)N(C)CCSS(=O)(=O)c3ccc(C)cc3)c(Cl)c2OCc2ccc(OC)cc2)cc1.
What is the InChIKey of 2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]-N-methyl-N-[2-(4-methylphenyl)sulfonylsulfanylethyl]benzamide?
The InChIKey is GRDGNXKHILOQFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34ClNO7S2/c1-23-5-15-28(16-6-23)44(37,38)43-20-19-35(2)33(36)29-17-18-30(41-21-24-7-11-26(39-3)12-8-24)32(31(29)34)42-22-25-9-13-27(40-4)14-10-25/h5-18H,19-22H2,1-4H3.
What are the key properties of 2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]-N-methyl-N-[2-(4-methylphenyl)sulfonylsulfanylethyl]benzamide?
2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]-N-methyl-N-[2-(4-methylphenyl)sulfonylsulfanylethyl]benzamide has a molecular weight of 656.22 g/mol, XLogP of 7.02, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]-N-methyl-N-[2-(4-methylphenyl)sulfonylsulfanylethyl]benzamide is sourced from PubChem (CID 142554376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).