N-[3-[3-[[5-[3-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]sulfonylamino]anilino]propyl]-3-methylbenzamide

C33H36N4O5S — CID 166629617

IUPACN-[3-[3-[[5-[3-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]sulfonylamino]anilino]propyl]-3-methylbenzamide
SMILESCOc1ccc(-c2cccc(C(=O)N(C)C)c2)cc1S(=O)(=O)Nc1cccc(NCCCNC(=O)c2cccc(C)c2)c1
InChIInChI=1S/C33H36N4O5S/c1-23-9-5-11-26(19-23)32(38)35-18-8-17-34-28-13-7-14-29(22-28)36-43(40,41)31-21-25(15-16-30(31)42-4)24-10-6-12-27(20-24)33(39)37(2)3/h5-7,9-16,19-22,34,36H,8,17-18H2,1-4H3,(H,35,38)
InChIKeyDUHQSSMVRNELCD-UHFFFAOYSA-N
MW600.74 g/mol
LogP5.41
Rot. Bonds12

About N-[3-[3-[[5-[3-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]sulfonylamino]anilino]propyl]-3-methylbenzamide

N-[3-[3-[[5-[3-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]sulfonylamino]anilino]propyl]-3-methylbenzamide (PubChem CID 166629617) has the molecular formula C33H36N4O5S and a molecular weight of 600.74 g/mol. Its IUPAC name is N-[3-[3-[[5-[3-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]sulfonylamino]anilino]propyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[3-[3-[[5-[3-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]sulfonylamino]anilino]propyl]-3-methylbenzamide
PubChem CID166629617
Molecular FormulaC33H36N4O5S
Molecular Weight600.74 g/mol
Exact Mass600.24
IUPAC NameN-[3-[3-[[5-[3-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]sulfonylamino]anilino]propyl]-3-methylbenzamide
SMILESCOc1ccc(-c2cccc(C(=O)N(C)C)c2)cc1S(=O)(=O)Nc1cccc(NCCCNC(=O)c2cccc(C)c2)c1
InChIInChI=1S/C33H36N4O5S/c1-23-9-5-11-26(19-23)32(38)35-18-8-17-34-28-13-7-14-29(22-28)36-43(40,41)31-21-25(15-16-30(31)42-4)24-10-6-12-27(20-24)33(39)37(2)3/h5-7,9-16,19-22,34,36H,8,17-18H2,1-4H3,(H,35,38)
InChIKeyDUHQSSMVRNELCD-UHFFFAOYSA-N
XLogP5.41
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.74
LogP ≤ 55.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 N-[3-[3-[[5-[3-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]sulfonylamino]anilino]propyl]-3-methylbenzamide?
The IUPAC name of N-[3-[3-[[5-[3-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]sulfonylamino]anilino]propyl]-3-methylbenzamide (CID 166629617) is N-[3-[3-[[5-[3-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]sulfonylamino]anilino]propyl]-3-methylbenzamide.
What is the SMILES notation for N-[3-[3-[[5-[3-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]sulfonylamino]anilino]propyl]-3-methylbenzamide?
The canonical SMILES for N-[3-[3-[[5-[3-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]sulfonylamino]anilino]propyl]-3-methylbenzamide is COc1ccc(-c2cccc(C(=O)N(C)C)c2)cc1S(=O)(=O)Nc1cccc(NCCCNC(=O)c2cccc(C)c2)c1.
What is the InChIKey of N-[3-[3-[[5-[3-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]sulfonylamino]anilino]propyl]-3-methylbenzamide?
The InChIKey is DUHQSSMVRNELCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N4O5S/c1-23-9-5-11-26(19-23)32(38)35-18-8-17-34-28-13-7-14-29(22-28)36-43(40,41)31-21-25(15-16-30(31)42-4)24-10-6-12-27(20-24)33(39)37(2)3/h5-7,9-16,19-22,34,36H,8,17-18H2,1-4H3,(H,35,38).
What are the key properties of N-[3-[3-[[5-[3-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]sulfonylamino]anilino]propyl]-3-methylbenzamide?
N-[3-[3-[[5-[3-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]sulfonylamino]anilino]propyl]-3-methylbenzamide has a molecular weight of 600.74 g/mol, XLogP of 5.41, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[[5-[3-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]sulfonylamino]anilino]propyl]-3-methylbenzamide is sourced from PubChem (CID 166629617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).