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

C30H31N3O6S — CID 122191820

IUPAC2-methoxy-N-[2-[3-[[2-methoxy-5-(3-methoxyphenyl)phenyl]sulfonylamino]anilino]ethyl]benzamide
SMILESCOc1cccc(-c2ccc(OC)c(S(=O)(=O)Nc3cccc(NCCNC(=O)c4ccccc4OC)c3)c2)c1
InChIInChI=1S/C30H31N3O6S/c1-37-25-11-6-8-21(18-25)22-14-15-28(39-3)29(19-22)40(35,36)33-24-10-7-9-23(20-24)31-16-17-32-30(34)26-12-4-5-13-27(26)38-2/h4-15,18-20,31,33H,16-17H2,1-3H3,(H,32,34)
InChIKeyOJXHKTABXFJGMV-UHFFFAOYSA-N
MW561.66 g/mol
LogP5.02
Rot. Bonds12

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

2-methoxy-N-[2-[3-[[2-methoxy-5-(3-methoxyphenyl)phenyl]sulfonylamino]anilino]ethyl]benzamide (PubChem CID 122191820) has the molecular formula C30H31N3O6S and a molecular weight of 561.66 g/mol. Its IUPAC name is 2-methoxy-N-[2-[3-[[2-methoxy-5-(3-methoxyphenyl)phenyl]sulfonylamino]anilino]ethyl]benzamide.

Molecular Properties

Compound Name2-methoxy-N-[2-[3-[[2-methoxy-5-(3-methoxyphenyl)phenyl]sulfonylamino]anilino]ethyl]benzamide
PubChem CID122191820
Molecular FormulaC30H31N3O6S
Molecular Weight561.66 g/mol
Exact Mass561.19
IUPAC Name2-methoxy-N-[2-[3-[[2-methoxy-5-(3-methoxyphenyl)phenyl]sulfonylamino]anilino]ethyl]benzamide
SMILESCOc1cccc(-c2ccc(OC)c(S(=O)(=O)Nc3cccc(NCCNC(=O)c4ccccc4OC)c3)c2)c1
InChIInChI=1S/C30H31N3O6S/c1-37-25-11-6-8-21(18-25)22-14-15-28(39-3)29(19-22)40(35,36)33-24-10-7-9-23(20-24)31-16-17-32-30(34)26-12-4-5-13-27(26)38-2/h4-15,18-20,31,33H,16-17H2,1-3H3,(H,32,34)
InChIKeyOJXHKTABXFJGMV-UHFFFAOYSA-N
XLogP5.02
TPSA114.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.66
LogP ≤ 55.02
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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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[2-[3-[[2-methoxy-5-(3-methoxyphenyl)phenyl]sulfonylamino]anilino]ethyl]benzamide?
The IUPAC name of 2-methoxy-N-[2-[3-[[2-methoxy-5-(3-methoxyphenyl)phenyl]sulfonylamino]anilino]ethyl]benzamide (CID 122191820) is 2-methoxy-N-[2-[3-[[2-methoxy-5-(3-methoxyphenyl)phenyl]sulfonylamino]anilino]ethyl]benzamide.
What is the SMILES notation for 2-methoxy-N-[2-[3-[[2-methoxy-5-(3-methoxyphenyl)phenyl]sulfonylamino]anilino]ethyl]benzamide?
The canonical SMILES for 2-methoxy-N-[2-[3-[[2-methoxy-5-(3-methoxyphenyl)phenyl]sulfonylamino]anilino]ethyl]benzamide is COc1cccc(-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-methoxyphenyl)phenyl]sulfonylamino]anilino]ethyl]benzamide?
The InChIKey is OJXHKTABXFJGMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O6S/c1-37-25-11-6-8-21(18-25)22-14-15-28(39-3)29(19-22)40(35,36)33-24-10-7-9-23(20-24)31-16-17-32-30(34)26-12-4-5-13-27(26)38-2/h4-15,18-20,31,33H,16-17H2,1-3H3,(H,32,34).
What are the key properties of 2-methoxy-N-[2-[3-[[2-methoxy-5-(3-methoxyphenyl)phenyl]sulfonylamino]anilino]ethyl]benzamide?
2-methoxy-N-[2-[3-[[2-methoxy-5-(3-methoxyphenyl)phenyl]sulfonylamino]anilino]ethyl]benzamide has a molecular weight of 561.66 g/mol, XLogP of 5.02, 12 rotatable bonds, 3 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-methoxyphenyl)phenyl]sulfonylamino]anilino]ethyl]benzamide is sourced from PubChem (CID 122191820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).