3-[4-methoxy-3-[[3-[2-[(3-methoxybenzoyl)amino]ethylamino]phenyl]sulfamoyl]phenyl]-N,N-dimethylbenzamide

C32H34N4O6S — CID 122191829

IUPAC3-[4-methoxy-3-[[3-[2-[(3-methoxybenzoyl)amino]ethylamino]phenyl]sulfamoyl]phenyl]-N,N-dimethylbenzamide
SMILESCOc1cccc(C(=O)NCCNc2cccc(NS(=O)(=O)c3cc(-c4cccc(C(=O)N(C)C)c4)ccc3OC)c2)c1
InChIInChI=1S/C32H34N4O6S/c1-36(2)32(38)25-10-5-8-22(18-25)23-14-15-29(42-4)30(20-23)43(39,40)35-27-12-7-11-26(21-27)33-16-17-34-31(37)24-9-6-13-28(19-24)41-3/h5-15,18-21,33,35H,16-17H2,1-4H3,(H,34,37)
InChIKeyAINDCHPKOIXBSO-UHFFFAOYSA-N
MW602.71 g/mol
LogP4.72
Rot. Bonds12

About 3-[4-methoxy-3-[[3-[2-[(3-methoxybenzoyl)amino]ethylamino]phenyl]sulfamoyl]phenyl]-N,N-dimethylbenzamide

3-[4-methoxy-3-[[3-[2-[(3-methoxybenzoyl)amino]ethylamino]phenyl]sulfamoyl]phenyl]-N,N-dimethylbenzamide (PubChem CID 122191829) has the molecular formula C32H34N4O6S and a molecular weight of 602.71 g/mol. Its IUPAC name is 3-[4-methoxy-3-[[3-[2-[(3-methoxybenzoyl)amino]ethylamino]phenyl]sulfamoyl]phenyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[4-methoxy-3-[[3-[2-[(3-methoxybenzoyl)amino]ethylamino]phenyl]sulfamoyl]phenyl]-N,N-dimethylbenzamide
PubChem CID122191829
Molecular FormulaC32H34N4O6S
Molecular Weight602.71 g/mol
Exact Mass602.22
IUPAC Name3-[4-methoxy-3-[[3-[2-[(3-methoxybenzoyl)amino]ethylamino]phenyl]sulfamoyl]phenyl]-N,N-dimethylbenzamide
SMILESCOc1cccc(C(=O)NCCNc2cccc(NS(=O)(=O)c3cc(-c4cccc(C(=O)N(C)C)c4)ccc3OC)c2)c1
InChIInChI=1S/C32H34N4O6S/c1-36(2)32(38)25-10-5-8-22(18-25)23-14-15-29(42-4)30(20-23)43(39,40)35-27-12-7-11-26(21-27)33-16-17-34-31(37)24-9-6-13-28(19-24)41-3/h5-15,18-21,33,35H,16-17H2,1-4H3,(H,34,37)
InChIKeyAINDCHPKOIXBSO-UHFFFAOYSA-N
XLogP4.72
TPSA126.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.71
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Nag 26
CID 91810287
Ynt-185
CID 122192250
N-[2-[3-[[2-methoxy-5-[3-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]phenyl]sulfonylamino]anilino]ethyl]-3-methylbenzamide
CID 166633833
3-[4-methoxy-3-[[(8R)-8-[[2-(3-methoxyphenyl)acetyl]-methylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfamoyl]phenyl]-N,N-dimethylbenzamide
CID 168293420
3-[[5-[3-[(2-Benzamidoacetyl)amino]phenyl]-2-methoxyphenyl]sulfonylamino]-3-phenylpropanoic acid
CID 21982386
2-methoxy-N-[2-[3-[[2-methoxy-5-(3-methoxyphenyl)phenyl]sulfonylamino]anilino]ethyl]benzamide
CID 122191820
2-methoxy-N-[2-[3-[[2-methoxy-5-[3-(methylcarbamoyl)phenyl]phenyl]sulfonylamino]anilino]ethyl]benzamide
CID 122191822
N-[2-[3-[[5-[3-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]-2-methoxybenzamide
CID 122191823
N-[2-[3-[[5-[3-(azetidine-1-carbonyl)phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]-2-methoxybenzamide
CID 122191824
N-[2-[3-[[5-[3-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]-2-methylbenzamide
CID 122192246
2-chloro-N-[2-[3-[[5-[3-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]benzamide
CID 122192247
3-[4-methoxy-3-[[8-[[2-(3-methoxyphenyl)acetyl]-methylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfamoyl]phenyl]-N,N-dimethylbenzamide
CID 156717580

Frequently Asked Questions

What is the IUPAC name of 3-[4-methoxy-3-[[3-[2-[(3-methoxybenzoyl)amino]ethylamino]phenyl]sulfamoyl]phenyl]-N,N-dimethylbenzamide?
The IUPAC name of 3-[4-methoxy-3-[[3-[2-[(3-methoxybenzoyl)amino]ethylamino]phenyl]sulfamoyl]phenyl]-N,N-dimethylbenzamide (CID 122191829) is 3-[4-methoxy-3-[[3-[2-[(3-methoxybenzoyl)amino]ethylamino]phenyl]sulfamoyl]phenyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[4-methoxy-3-[[3-[2-[(3-methoxybenzoyl)amino]ethylamino]phenyl]sulfamoyl]phenyl]-N,N-dimethylbenzamide?
The canonical SMILES for 3-[4-methoxy-3-[[3-[2-[(3-methoxybenzoyl)amino]ethylamino]phenyl]sulfamoyl]phenyl]-N,N-dimethylbenzamide is COc1cccc(C(=O)NCCNc2cccc(NS(=O)(=O)c3cc(-c4cccc(C(=O)N(C)C)c4)ccc3OC)c2)c1.
What is the InChIKey of 3-[4-methoxy-3-[[3-[2-[(3-methoxybenzoyl)amino]ethylamino]phenyl]sulfamoyl]phenyl]-N,N-dimethylbenzamide?
The InChIKey is AINDCHPKOIXBSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N4O6S/c1-36(2)32(38)25-10-5-8-22(18-25)23-14-15-29(42-4)30(20-23)43(39,40)35-27-12-7-11-26(21-27)33-16-17-34-31(37)24-9-6-13-28(19-24)41-3/h5-15,18-21,33,35H,16-17H2,1-4H3,(H,34,37).
What are the key properties of 3-[4-methoxy-3-[[3-[2-[(3-methoxybenzoyl)amino]ethylamino]phenyl]sulfamoyl]phenyl]-N,N-dimethylbenzamide?
3-[4-methoxy-3-[[3-[2-[(3-methoxybenzoyl)amino]ethylamino]phenyl]sulfamoyl]phenyl]-N,N-dimethylbenzamide has a molecular weight of 602.71 g/mol, XLogP of 4.72, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methoxy-3-[[3-[2-[(3-methoxybenzoyl)amino]ethylamino]phenyl]sulfamoyl]phenyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 122191829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).