3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[2-(4-sulfamoylphenyl)ethyl]benzamide

C21H27N3O6S2 — CID 4846716

IUPAC3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[2-(4-sulfamoylphenyl)ethyl]benzamide
SMILESCC1CN(S(=O)(=O)c2cccc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)c2)CC(C)O1
InChIInChI=1S/C21H27N3O6S2/c1-15-13-24(14-16(2)30-15)32(28,29)20-5-3-4-18(12-20)21(25)23-11-10-17-6-8-19(9-7-17)31(22,26)27/h3-9,12,15-16H,10-11,13-14H2,1-2H3,(H,23,25)(H2,22,26,27)
InChIKeyQLHKTHAKNMTLCX-UHFFFAOYSA-N
MW481.60 g/mol
LogP1.10
Rot. Bonds7

About 3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[2-(4-sulfamoylphenyl)ethyl]benzamide

3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[2-(4-sulfamoylphenyl)ethyl]benzamide (PubChem CID 4846716) has the molecular formula C21H27N3O6S2 and a molecular weight of 481.60 g/mol. Its IUPAC name is 3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[2-(4-sulfamoylphenyl)ethyl]benzamide.

Molecular Properties

Compound Name3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[2-(4-sulfamoylphenyl)ethyl]benzamide
PubChem CID4846716
Molecular FormulaC21H27N3O6S2
Molecular Weight481.60 g/mol
Exact Mass481.13
IUPAC Name3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[2-(4-sulfamoylphenyl)ethyl]benzamide
SMILESCC1CN(S(=O)(=O)c2cccc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)c2)CC(C)O1
InChIInChI=1S/C21H27N3O6S2/c1-15-13-24(14-16(2)30-15)32(28,29)20-5-3-4-18(12-20)21(25)23-11-10-17-6-8-19(9-7-17)31(22,26)27/h3-9,12,15-16H,10-11,13-14H2,1-2H3,(H,23,25)(H2,22,26,27)
InChIKeyQLHKTHAKNMTLCX-UHFFFAOYSA-N
XLogP1.10
TPSA135.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.60
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[2-(4-sulfamoylphenyl)ethyl]benzamide?
The IUPAC name of 3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[2-(4-sulfamoylphenyl)ethyl]benzamide (CID 4846716) is 3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[2-(4-sulfamoylphenyl)ethyl]benzamide.
What is the SMILES notation for 3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[2-(4-sulfamoylphenyl)ethyl]benzamide?
The canonical SMILES for 3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[2-(4-sulfamoylphenyl)ethyl]benzamide is CC1CN(S(=O)(=O)c2cccc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)c2)CC(C)O1.
What is the InChIKey of 3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[2-(4-sulfamoylphenyl)ethyl]benzamide?
The InChIKey is QLHKTHAKNMTLCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O6S2/c1-15-13-24(14-16(2)30-15)32(28,29)20-5-3-4-18(12-20)21(25)23-11-10-17-6-8-19(9-7-17)31(22,26)27/h3-9,12,15-16H,10-11,13-14H2,1-2H3,(H,23,25)(H2,22,26,27).
What are the key properties of 3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[2-(4-sulfamoylphenyl)ethyl]benzamide?
3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[2-(4-sulfamoylphenyl)ethyl]benzamide has a molecular weight of 481.60 g/mol, XLogP of 1.10, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[2-(4-sulfamoylphenyl)ethyl]benzamide is sourced from PubChem (CID 4846716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).