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

C32H34N4O5S — CID 122192246

IUPACN-[2-[3-[[5-[3-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]-2-methylbenzamide
SMILESCOc1ccc(-c2cccc(C(=O)N(C)C)c2)cc1S(=O)(=O)Nc1cccc(NCCNC(=O)c2ccccc2C)c1
InChIInChI=1S/C32H34N4O5S/c1-22-9-5-6-14-28(22)31(37)34-18-17-33-26-12-8-13-27(21-26)35-42(39,40)30-20-24(15-16-29(30)41-4)23-10-7-11-25(19-23)32(38)36(2)3/h5-16,19-21,33,35H,17-18H2,1-4H3,(H,34,37)
InChIKeyBCAZTROQQPZQEL-UHFFFAOYSA-N
MW586.71 g/mol
LogP5.02
Rot. Bonds11

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

N-[2-[3-[[5-[3-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]-2-methylbenzamide (PubChem CID 122192246) has the molecular formula C32H34N4O5S and a molecular weight of 586.71 g/mol. Its IUPAC name is N-[2-[3-[[5-[3-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[2-[3-[[5-[3-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]-2-methylbenzamide
PubChem CID122192246
Molecular FormulaC32H34N4O5S
Molecular Weight586.71 g/mol
Exact Mass586.22
IUPAC NameN-[2-[3-[[5-[3-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]-2-methylbenzamide
SMILESCOc1ccc(-c2cccc(C(=O)N(C)C)c2)cc1S(=O)(=O)Nc1cccc(NCCNC(=O)c2ccccc2C)c1
InChIInChI=1S/C32H34N4O5S/c1-22-9-5-6-14-28(22)31(37)34-18-17-33-26-12-8-13-27(21-26)35-42(39,40)30-20-24(15-16-29(30)41-4)23-10-7-11-25(19-23)32(38)36(2)3/h5-16,19-21,33,35H,17-18H2,1-4H3,(H,34,37)
InChIKeyBCAZTROQQPZQEL-UHFFFAOYSA-N
XLogP5.02
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.71
LogP ≤ 55.02
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-[2-[3-[[5-[3-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]-2-methylbenzamide?
The IUPAC name of N-[2-[3-[[5-[3-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]-2-methylbenzamide (CID 122192246) is N-[2-[3-[[5-[3-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]-2-methylbenzamide.
What is the SMILES notation for N-[2-[3-[[5-[3-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]-2-methylbenzamide?
The canonical SMILES for N-[2-[3-[[5-[3-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]-2-methylbenzamide is COc1ccc(-c2cccc(C(=O)N(C)C)c2)cc1S(=O)(=O)Nc1cccc(NCCNC(=O)c2ccccc2C)c1.
What is the InChIKey of N-[2-[3-[[5-[3-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]-2-methylbenzamide?
The InChIKey is BCAZTROQQPZQEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N4O5S/c1-22-9-5-6-14-28(22)31(37)34-18-17-33-26-12-8-13-27(21-26)35-42(39,40)30-20-24(15-16-29(30)41-4)23-10-7-11-25(19-23)32(38)36(2)3/h5-16,19-21,33,35H,17-18H2,1-4H3,(H,34,37).
What are the key properties of N-[2-[3-[[5-[3-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]-2-methylbenzamide?
N-[2-[3-[[5-[3-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]-2-methylbenzamide has a molecular weight of 586.71 g/mol, XLogP of 5.02, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[[5-[3-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]-2-methylbenzamide is sourced from PubChem (CID 122192246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).