4-[bis(2-methoxyethyl)sulfamoyl]-N-[4-[4-[[4-[bis(2-methoxyethyl)sulfamoyl]benzoyl]amino]-3-methoxyphenyl]-2-methoxyphenyl]benzamide

C40H50N4O12S2 — CID 4136881

IUPAC4-[bis(2-methoxyethyl)sulfamoyl]-N-[4-[4-[[4-[bis(2-methoxyethyl)sulfamoyl]benzoyl]amino]-3-methoxyphenyl]-2-methoxyphenyl]benzamide
SMILESCOCCN(CCOC)S(=O)(=O)c1ccc(C(=O)Nc2ccc(-c3ccc(NC(=O)c4ccc(S(=O)(=O)N(CCOC)CCOC)cc4)c(OC)c3)cc2OC)cc1
InChIInChI=1S/C40H50N4O12S2/c1-51-23-19-43(20-24-52-2)57(47,48)33-13-7-29(8-14-33)39(45)41-35-17-11-31(27-37(35)55-5)32-12-18-36(38(28-32)56-6)42-40(46)30-9-15-34(16-10-30)58(49,50)44(21-25-53-3)22-26-54-4/h7-18,27-28H,19-26H2,1-6H3,(H,41,45)(H,42,46)
InChIKeyCVNQMEGHSKHXIG-UHFFFAOYSA-N
MW842.99 g/mol
LogP4.44
Rot. Bonds23

About 4-[bis(2-methoxyethyl)sulfamoyl]-N-[4-[4-[[4-[bis(2-methoxyethyl)sulfamoyl]benzoyl]amino]-3-methoxyphenyl]-2-methoxyphenyl]benzamide

4-[bis(2-methoxyethyl)sulfamoyl]-N-[4-[4-[[4-[bis(2-methoxyethyl)sulfamoyl]benzoyl]amino]-3-methoxyphenyl]-2-methoxyphenyl]benzamide (PubChem CID 4136881) has the molecular formula C40H50N4O12S2 and a molecular weight of 842.99 g/mol. Its IUPAC name is 4-[bis(2-methoxyethyl)sulfamoyl]-N-[4-[4-[[4-[bis(2-methoxyethyl)sulfamoyl]benzoyl]amino]-3-methoxyphenyl]-2-methoxyphenyl]benzamide.

Molecular Properties

Compound Name4-[bis(2-methoxyethyl)sulfamoyl]-N-[4-[4-[[4-[bis(2-methoxyethyl)sulfamoyl]benzoyl]amino]-3-methoxyphenyl]-2-methoxyphenyl]benzamide
PubChem CID4136881
Molecular FormulaC40H50N4O12S2
Molecular Weight842.99 g/mol
Exact Mass842.29
IUPAC Name4-[bis(2-methoxyethyl)sulfamoyl]-N-[4-[4-[[4-[bis(2-methoxyethyl)sulfamoyl]benzoyl]amino]-3-methoxyphenyl]-2-methoxyphenyl]benzamide
SMILESCOCCN(CCOC)S(=O)(=O)c1ccc(C(=O)Nc2ccc(-c3ccc(NC(=O)c4ccc(S(=O)(=O)N(CCOC)CCOC)cc4)c(OC)c3)cc2OC)cc1
InChIInChI=1S/C40H50N4O12S2/c1-51-23-19-43(20-24-52-2)57(47,48)33-13-7-29(8-14-33)39(45)41-35-17-11-31(27-37(35)55-5)32-12-18-36(38(28-32)56-6)42-40(46)30-9-15-34(16-10-30)58(49,50)44(21-25-53-3)22-26-54-4/h7-18,27-28H,19-26H2,1-6H3,(H,41,45)(H,42,46)
InChIKeyCVNQMEGHSKHXIG-UHFFFAOYSA-N
XLogP4.44
TPSA188.34 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds23
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500842.99
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Related Compounds

4-ethylsulfonyl-N-[4-[4-[(4-ethylsulfonylbenzoyl)amino]-3-methoxyphenyl]-2-methoxyphenyl]benzamide
CID 43981188
N-[2-methoxy-4-[3-methoxy-4-[[4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzoyl]amino]phenyl]phenyl]-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide
CID 43947187
N-[5-(diethylsulfamoyl)-2-methoxyphenyl]-4-iodobenzamide
CID 26901201
4-[bis(2-methoxyethyl)sulfamoyl]-N-(4,6-dimethoxy-1,3-benzothiazol-2-yl)benzamide
CID 3299690
4-(benzenesulfonamido)-N-[4-[4-[[4-(benzenesulfonamido)benzoyl]amino]-3-methoxyphenyl]-2-methoxyphenyl]benzamide
CID 121043668
4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[4-[4-[[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]amino]-3-methoxyphenyl]-2-methoxyphenyl]benzamide
CID 124837249
3-[bis(2-methoxyethyl)sulfamoyl]-N-(2,4-dimethylphenyl)benzamide
CID 8001344
4-[bis(2-methoxyethyl)sulfamoyl]-N-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 16854590
N-[4-[4-[(3,5-dimethylbenzoyl)amino]-3-methoxyphenyl]-2-methoxyphenyl]-3,5-dimethylbenzamide
CID 4537878
4-[bis(2-methoxyethyl)sulfamoyl]-N-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]benzamide
CID 4138980
N-[2-chloro-4-[2-methoxyethyl(propyl)sulfamoyl]phenyl]acetamide
CID 3684242
4-(cyclopropylsulfamoyl)-N-[5-(diethylsulfamoyl)-2-methoxyphenyl]benzamide
CID 24643912

Frequently Asked Questions

What is the IUPAC name of 4-[bis(2-methoxyethyl)sulfamoyl]-N-[4-[4-[[4-[bis(2-methoxyethyl)sulfamoyl]benzoyl]amino]-3-methoxyphenyl]-2-methoxyphenyl]benzamide?
The IUPAC name of 4-[bis(2-methoxyethyl)sulfamoyl]-N-[4-[4-[[4-[bis(2-methoxyethyl)sulfamoyl]benzoyl]amino]-3-methoxyphenyl]-2-methoxyphenyl]benzamide (CID 4136881) is 4-[bis(2-methoxyethyl)sulfamoyl]-N-[4-[4-[[4-[bis(2-methoxyethyl)sulfamoyl]benzoyl]amino]-3-methoxyphenyl]-2-methoxyphenyl]benzamide.
What is the SMILES notation for 4-[bis(2-methoxyethyl)sulfamoyl]-N-[4-[4-[[4-[bis(2-methoxyethyl)sulfamoyl]benzoyl]amino]-3-methoxyphenyl]-2-methoxyphenyl]benzamide?
The canonical SMILES for 4-[bis(2-methoxyethyl)sulfamoyl]-N-[4-[4-[[4-[bis(2-methoxyethyl)sulfamoyl]benzoyl]amino]-3-methoxyphenyl]-2-methoxyphenyl]benzamide is COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)Nc2ccc(-c3ccc(NC(=O)c4ccc(S(=O)(=O)N(CCOC)CCOC)cc4)c(OC)c3)cc2OC)cc1.
What is the InChIKey of 4-[bis(2-methoxyethyl)sulfamoyl]-N-[4-[4-[[4-[bis(2-methoxyethyl)sulfamoyl]benzoyl]amino]-3-methoxyphenyl]-2-methoxyphenyl]benzamide?
The InChIKey is CVNQMEGHSKHXIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H50N4O12S2/c1-51-23-19-43(20-24-52-2)57(47,48)33-13-7-29(8-14-33)39(45)41-35-17-11-31(27-37(35)55-5)32-12-18-36(38(28-32)56-6)42-40(46)30-9-15-34(16-10-30)58(49,50)44(21-25-53-3)22-26-54-4/h7-18,27-28H,19-26H2,1-6H3,(H,41,45)(H,42,46).
What are the key properties of 4-[bis(2-methoxyethyl)sulfamoyl]-N-[4-[4-[[4-[bis(2-methoxyethyl)sulfamoyl]benzoyl]amino]-3-methoxyphenyl]-2-methoxyphenyl]benzamide?
4-[bis(2-methoxyethyl)sulfamoyl]-N-[4-[4-[[4-[bis(2-methoxyethyl)sulfamoyl]benzoyl]amino]-3-methoxyphenyl]-2-methoxyphenyl]benzamide has a molecular weight of 842.99 g/mol, XLogP of 4.44, 23 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(2-methoxyethyl)sulfamoyl]-N-[4-[4-[[4-[bis(2-methoxyethyl)sulfamoyl]benzoyl]amino]-3-methoxyphenyl]-2-methoxyphenyl]benzamide is sourced from PubChem (CID 4136881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).