2-methoxy-N-[2-[3-[[2-methoxy-5-[3-(methylcarbamoyl)phenyl]phenyl]sulfonylamino]anilino]ethyl]benzamide

C31H32N4O6S — CID 122191822

IUPAC2-methoxy-N-[2-[3-[[2-methoxy-5-[3-(methylcarbamoyl)phenyl]phenyl]sulfonylamino]anilino]ethyl]benzamide
SMILESCNC(=O)c1cccc(-c2ccc(OC)c(S(=O)(=O)Nc3cccc(NCCNC(=O)c4ccccc4OC)c3)c2)c1
InChIInChI=1S/C31H32N4O6S/c1-32-30(36)23-9-6-8-21(18-23)22-14-15-28(41-3)29(19-22)42(38,39)35-25-11-7-10-24(20-25)33-16-17-34-31(37)26-12-4-5-13-27(26)40-2/h4-15,18-20,33,35H,16-17H2,1-3H3,(H,32,36)(H,34,37)
InChIKeyXYIGVXXLYDYNAI-UHFFFAOYSA-N
MW588.69 g/mol
LogP4.37
Rot. Bonds12

About 2-methoxy-N-[2-[3-[[2-methoxy-5-[3-(methylcarbamoyl)phenyl]phenyl]sulfonylamino]anilino]ethyl]benzamide

2-methoxy-N-[2-[3-[[2-methoxy-5-[3-(methylcarbamoyl)phenyl]phenyl]sulfonylamino]anilino]ethyl]benzamide (PubChem CID 122191822) has the molecular formula C31H32N4O6S and a molecular weight of 588.69 g/mol. Its IUPAC name is 2-methoxy-N-[2-[3-[[2-methoxy-5-[3-(methylcarbamoyl)phenyl]phenyl]sulfonylamino]anilino]ethyl]benzamide.

Molecular Properties

Compound Name2-methoxy-N-[2-[3-[[2-methoxy-5-[3-(methylcarbamoyl)phenyl]phenyl]sulfonylamino]anilino]ethyl]benzamide
PubChem CID122191822
Molecular FormulaC31H32N4O6S
Molecular Weight588.69 g/mol
Exact Mass588.20
IUPAC Name2-methoxy-N-[2-[3-[[2-methoxy-5-[3-(methylcarbamoyl)phenyl]phenyl]sulfonylamino]anilino]ethyl]benzamide
SMILESCNC(=O)c1cccc(-c2ccc(OC)c(S(=O)(=O)Nc3cccc(NCCNC(=O)c4ccccc4OC)c3)c2)c1
InChIInChI=1S/C31H32N4O6S/c1-32-30(36)23-9-6-8-21(18-23)22-14-15-28(41-3)29(19-22)42(38,39)35-25-11-7-10-24(20-25)33-16-17-34-31(37)26-12-4-5-13-27(26)40-2/h4-15,18-20,33,35H,16-17H2,1-3H3,(H,32,36)(H,34,37)
InChIKeyXYIGVXXLYDYNAI-UHFFFAOYSA-N
XLogP4.37
TPSA134.86 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.69
LogP ≤ 54.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[2-[3-[[2-methoxy-5-[3-(methylcarbamoyl)phenyl]phenyl]sulfonylamino]anilino]ethyl]benzamide?
The IUPAC name of 2-methoxy-N-[2-[3-[[2-methoxy-5-[3-(methylcarbamoyl)phenyl]phenyl]sulfonylamino]anilino]ethyl]benzamide (CID 122191822) is 2-methoxy-N-[2-[3-[[2-methoxy-5-[3-(methylcarbamoyl)phenyl]phenyl]sulfonylamino]anilino]ethyl]benzamide.
What is the SMILES notation for 2-methoxy-N-[2-[3-[[2-methoxy-5-[3-(methylcarbamoyl)phenyl]phenyl]sulfonylamino]anilino]ethyl]benzamide?
The canonical SMILES for 2-methoxy-N-[2-[3-[[2-methoxy-5-[3-(methylcarbamoyl)phenyl]phenyl]sulfonylamino]anilino]ethyl]benzamide is CNC(=O)c1cccc(-c2ccc(OC)c(S(=O)(=O)Nc3cccc(NCCNC(=O)c4ccccc4OC)c3)c2)c1.
What is the InChIKey of 2-methoxy-N-[2-[3-[[2-methoxy-5-[3-(methylcarbamoyl)phenyl]phenyl]sulfonylamino]anilino]ethyl]benzamide?
The InChIKey is XYIGVXXLYDYNAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O6S/c1-32-30(36)23-9-6-8-21(18-23)22-14-15-28(41-3)29(19-22)42(38,39)35-25-11-7-10-24(20-25)33-16-17-34-31(37)26-12-4-5-13-27(26)40-2/h4-15,18-20,33,35H,16-17H2,1-3H3,(H,32,36)(H,34,37).
What are the key properties of 2-methoxy-N-[2-[3-[[2-methoxy-5-[3-(methylcarbamoyl)phenyl]phenyl]sulfonylamino]anilino]ethyl]benzamide?
2-methoxy-N-[2-[3-[[2-methoxy-5-[3-(methylcarbamoyl)phenyl]phenyl]sulfonylamino]anilino]ethyl]benzamide has a molecular weight of 588.69 g/mol, XLogP of 4.37, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[2-[3-[[2-methoxy-5-[3-(methylcarbamoyl)phenyl]phenyl]sulfonylamino]anilino]ethyl]benzamide is sourced from PubChem (CID 122191822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).