N-[2-[3-[[2-methoxy-5-[3-(pyridin-2-ylmethylcarbamoyl)phenyl]phenyl]sulfonylamino]anilino]ethyl]-3-methylbenzamide

C36H35N5O5S — CID 166630248

IUPACN-[2-[3-[[2-methoxy-5-[3-(pyridin-2-ylmethylcarbamoyl)phenyl]phenyl]sulfonylamino]anilino]ethyl]-3-methylbenzamide
SMILESCOc1ccc(-c2cccc(C(=O)NCc3ccccn3)c2)cc1S(=O)(=O)Nc1cccc(NCCNC(=O)c2cccc(C)c2)c1
InChIInChI=1S/C36H35N5O5S/c1-25-8-5-10-28(20-25)35(42)39-19-18-38-30-13-7-14-31(23-30)41-47(44,45)34-22-27(15-16-33(34)46-2)26-9-6-11-29(21-26)36(43)40-24-32-12-3-4-17-37-32/h3-17,20-23,38,41H,18-19,24H2,1-2H3,(H,39,42)(H,40,43)
InChIKeyXLYRZJRWGZKMSC-UHFFFAOYSA-N
MW649.77 g/mol
LogP5.64
Rot. Bonds13

About N-[2-[3-[[2-methoxy-5-[3-(pyridin-2-ylmethylcarbamoyl)phenyl]phenyl]sulfonylamino]anilino]ethyl]-3-methylbenzamide

N-[2-[3-[[2-methoxy-5-[3-(pyridin-2-ylmethylcarbamoyl)phenyl]phenyl]sulfonylamino]anilino]ethyl]-3-methylbenzamide (PubChem CID 166630248) has the molecular formula C36H35N5O5S and a molecular weight of 649.77 g/mol. Its IUPAC name is N-[2-[3-[[2-methoxy-5-[3-(pyridin-2-ylmethylcarbamoyl)phenyl]phenyl]sulfonylamino]anilino]ethyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[2-[3-[[2-methoxy-5-[3-(pyridin-2-ylmethylcarbamoyl)phenyl]phenyl]sulfonylamino]anilino]ethyl]-3-methylbenzamide
PubChem CID166630248
Molecular FormulaC36H35N5O5S
Molecular Weight649.77 g/mol
Exact Mass649.24
IUPAC NameN-[2-[3-[[2-methoxy-5-[3-(pyridin-2-ylmethylcarbamoyl)phenyl]phenyl]sulfonylamino]anilino]ethyl]-3-methylbenzamide
SMILESCOc1ccc(-c2cccc(C(=O)NCc3ccccn3)c2)cc1S(=O)(=O)Nc1cccc(NCCNC(=O)c2cccc(C)c2)c1
InChIInChI=1S/C36H35N5O5S/c1-25-8-5-10-28(20-25)35(42)39-19-18-38-30-13-7-14-31(23-30)41-47(44,45)34-22-27(15-16-33(34)46-2)26-9-6-11-29(21-26)36(43)40-24-32-12-3-4-17-37-32/h3-17,20-23,38,41H,18-19,24H2,1-2H3,(H,39,42)(H,40,43)
InChIKeyXLYRZJRWGZKMSC-UHFFFAOYSA-N
XLogP5.64
TPSA138.52 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.77
LogP ≤ 55.64
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 N-[2-[3-[[2-methoxy-5-[3-(pyridin-2-ylmethylcarbamoyl)phenyl]phenyl]sulfonylamino]anilino]ethyl]-3-methylbenzamide?
The IUPAC name of N-[2-[3-[[2-methoxy-5-[3-(pyridin-2-ylmethylcarbamoyl)phenyl]phenyl]sulfonylamino]anilino]ethyl]-3-methylbenzamide (CID 166630248) is N-[2-[3-[[2-methoxy-5-[3-(pyridin-2-ylmethylcarbamoyl)phenyl]phenyl]sulfonylamino]anilino]ethyl]-3-methylbenzamide.
What is the SMILES notation for N-[2-[3-[[2-methoxy-5-[3-(pyridin-2-ylmethylcarbamoyl)phenyl]phenyl]sulfonylamino]anilino]ethyl]-3-methylbenzamide?
The canonical SMILES for N-[2-[3-[[2-methoxy-5-[3-(pyridin-2-ylmethylcarbamoyl)phenyl]phenyl]sulfonylamino]anilino]ethyl]-3-methylbenzamide is COc1ccc(-c2cccc(C(=O)NCc3ccccn3)c2)cc1S(=O)(=O)Nc1cccc(NCCNC(=O)c2cccc(C)c2)c1.
What is the InChIKey of N-[2-[3-[[2-methoxy-5-[3-(pyridin-2-ylmethylcarbamoyl)phenyl]phenyl]sulfonylamino]anilino]ethyl]-3-methylbenzamide?
The InChIKey is XLYRZJRWGZKMSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35N5O5S/c1-25-8-5-10-28(20-25)35(42)39-19-18-38-30-13-7-14-31(23-30)41-47(44,45)34-22-27(15-16-33(34)46-2)26-9-6-11-29(21-26)36(43)40-24-32-12-3-4-17-37-32/h3-17,20-23,38,41H,18-19,24H2,1-2H3,(H,39,42)(H,40,43).
What are the key properties of N-[2-[3-[[2-methoxy-5-[3-(pyridin-2-ylmethylcarbamoyl)phenyl]phenyl]sulfonylamino]anilino]ethyl]-3-methylbenzamide?
N-[2-[3-[[2-methoxy-5-[3-(pyridin-2-ylmethylcarbamoyl)phenyl]phenyl]sulfonylamino]anilino]ethyl]-3-methylbenzamide has a molecular weight of 649.77 g/mol, XLogP of 5.64, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[[2-methoxy-5-[3-(pyridin-2-ylmethylcarbamoyl)phenyl]phenyl]sulfonylamino]anilino]ethyl]-3-methylbenzamide is sourced from PubChem (CID 166630248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).