ethyl 6-(N-(5-amino-2-methoxyphenyl)sulfonyl-4-bromoanilino)hexanoate

C21H27BrN2O5S — CID 168786278

IUPACethyl 6-(N-(5-amino-2-methoxyphenyl)sulfonyl-4-bromoanilino)hexanoate
SMILESCCOC(=O)CCCCCN(c1ccc(Br)cc1)S(=O)(=O)c1cc(N)ccc1OC
InChIInChI=1S/C21H27BrN2O5S/c1-3-29-21(25)7-5-4-6-14-24(18-11-8-16(22)9-12-18)30(26,27)20-15-17(23)10-13-19(20)28-2/h8-13,15H,3-7,14,23H2,1-2H3
InChIKeyXLSTYMRBJCLCAU-UHFFFAOYSA-N
MW499.43 g/mol
LogP4.36
Rot. Bonds11

About ethyl 6-(N-(5-amino-2-methoxyphenyl)sulfonyl-4-bromoanilino)hexanoate

ethyl 6-(N-(5-amino-2-methoxyphenyl)sulfonyl-4-bromoanilino)hexanoate (PubChem CID 168786278) has the molecular formula C21H27BrN2O5S and a molecular weight of 499.43 g/mol. Its IUPAC name is ethyl 6-(N-(5-amino-2-methoxyphenyl)sulfonyl-4-bromoanilino)hexanoate.

Molecular Properties

Compound Nameethyl 6-(N-(5-amino-2-methoxyphenyl)sulfonyl-4-bromoanilino)hexanoate
PubChem CID168786278
Molecular FormulaC21H27BrN2O5S
Molecular Weight499.43 g/mol
Exact Mass498.08
IUPAC Nameethyl 6-(N-(5-amino-2-methoxyphenyl)sulfonyl-4-bromoanilino)hexanoate
SMILESCCOC(=O)CCCCCN(c1ccc(Br)cc1)S(=O)(=O)c1cc(N)ccc1OC
InChIInChI=1S/C21H27BrN2O5S/c1-3-29-21(25)7-5-4-6-14-24(18-11-8-16(22)9-12-18)30(26,27)20-15-17(23)10-13-19(20)28-2/h8-13,15H,3-7,14,23H2,1-2H3
InChIKeyXLSTYMRBJCLCAU-UHFFFAOYSA-N
XLogP4.36
TPSA98.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.43
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 6-(N-(5-amino-2-methoxyphenyl)sulfonyl-4-bromoanilino)hexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(N-(5-amino-2-methoxyphenyl)sulfonyl-4-bromoanilino)hexanoate?
The IUPAC name of ethyl 6-(N-(5-amino-2-methoxyphenyl)sulfonyl-4-bromoanilino)hexanoate (CID 168786278) is ethyl 6-(N-(5-amino-2-methoxyphenyl)sulfonyl-4-bromoanilino)hexanoate.
What is the SMILES notation for ethyl 6-(N-(5-amino-2-methoxyphenyl)sulfonyl-4-bromoanilino)hexanoate?
The canonical SMILES for ethyl 6-(N-(5-amino-2-methoxyphenyl)sulfonyl-4-bromoanilino)hexanoate is CCOC(=O)CCCCCN(c1ccc(Br)cc1)S(=O)(=O)c1cc(N)ccc1OC.
What is the InChIKey of ethyl 6-(N-(5-amino-2-methoxyphenyl)sulfonyl-4-bromoanilino)hexanoate?
The InChIKey is XLSTYMRBJCLCAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27BrN2O5S/c1-3-29-21(25)7-5-4-6-14-24(18-11-8-16(22)9-12-18)30(26,27)20-15-17(23)10-13-19(20)28-2/h8-13,15H,3-7,14,23H2,1-2H3.
What are the key properties of ethyl 6-(N-(5-amino-2-methoxyphenyl)sulfonyl-4-bromoanilino)hexanoate?
ethyl 6-(N-(5-amino-2-methoxyphenyl)sulfonyl-4-bromoanilino)hexanoate has a molecular weight of 499.43 g/mol, XLogP of 4.36, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(N-(5-amino-2-methoxyphenyl)sulfonyl-4-bromoanilino)hexanoate is sourced from PubChem (CID 168786278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).