[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate

C21H25N3O8S2 — CID 4574211

IUPAC[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
SMILESCc1ccc(S(=O)(=O)NCC(=O)OCC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)cc1
InChIInChI=1S/C21H25N3O8S2/c1-16-5-7-18(8-6-16)33(27,28)22-14-21(26)32-15-20(25)23-17-3-2-4-19(13-17)34(29,30)24-9-11-31-12-10-24/h2-8,13,22H,9-12,14-15H2,1H3,(H,23,25)
InChIKeyDUVGFQDBIGHSAX-UHFFFAOYSA-N
MW511.58 g/mol
LogP0.48
Rot. Bonds9

About [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate

[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate (PubChem CID 4574211) has the molecular formula C21H25N3O8S2 and a molecular weight of 511.58 g/mol. Its IUPAC name is [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate.

Molecular Properties

Compound Name[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
PubChem CID4574211
Molecular FormulaC21H25N3O8S2
Molecular Weight511.58 g/mol
Exact Mass511.11
IUPAC Name[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
SMILESCc1ccc(S(=O)(=O)NCC(=O)OCC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)cc1
InChIInChI=1S/C21H25N3O8S2/c1-16-5-7-18(8-6-16)33(27,28)22-14-21(26)32-15-20(25)23-17-3-2-4-19(13-17)34(29,30)24-9-11-31-12-10-24/h2-8,13,22H,9-12,14-15H2,1H3,(H,23,25)
InChIKeyDUVGFQDBIGHSAX-UHFFFAOYSA-N
XLogP0.48
TPSA148.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.58
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate?
The IUPAC name of [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate (CID 4574211) is [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate.
What is the SMILES notation for [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate?
The canonical SMILES for [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate is Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)cc1.
What is the InChIKey of [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate?
The InChIKey is DUVGFQDBIGHSAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O8S2/c1-16-5-7-18(8-6-16)33(27,28)22-14-21(26)32-15-20(25)23-17-3-2-4-19(13-17)34(29,30)24-9-11-31-12-10-24/h2-8,13,22H,9-12,14-15H2,1H3,(H,23,25).
What are the key properties of [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate?
[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate has a molecular weight of 511.58 g/mol, XLogP of 0.48, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate is sourced from PubChem (CID 4574211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).