(2-amino-2-oxoethyl) 3,5-bis[(4-ethoxyphenyl)sulfonylamino]benzoate

C25H27N3O9S2 — CID 25046962

IUPAC(2-amino-2-oxoethyl) 3,5-bis[(4-ethoxyphenyl)sulfonylamino]benzoate
SMILESCCOc1ccc(S(=O)(=O)Nc2cc(NS(=O)(=O)c3ccc(OCC)cc3)cc(C(=O)OCC(N)=O)c2)cc1
InChIInChI=1S/C25H27N3O9S2/c1-3-35-20-5-9-22(10-6-20)38(31,32)27-18-13-17(25(30)37-16-24(26)29)14-19(15-18)28-39(33,34)23-11-7-21(8-12-23)36-4-2/h5-15,27-28H,3-4,16H2,1-2H3,(H2,26,29)
InChIKeyWVXQKEUPUZQMDS-UHFFFAOYSA-N
MW577.64 g/mol
LogP2.73
Rot. Bonds13

About (2-amino-2-oxoethyl) 3,5-bis[(4-ethoxyphenyl)sulfonylamino]benzoate

(2-amino-2-oxoethyl) 3,5-bis[(4-ethoxyphenyl)sulfonylamino]benzoate (PubChem CID 25046962) has the molecular formula C25H27N3O9S2 and a molecular weight of 577.64 g/mol. Its IUPAC name is (2-amino-2-oxoethyl) 3,5-bis[(4-ethoxyphenyl)sulfonylamino]benzoate.

Molecular Properties

Compound Name(2-amino-2-oxoethyl) 3,5-bis[(4-ethoxyphenyl)sulfonylamino]benzoate
PubChem CID25046962
Molecular FormulaC25H27N3O9S2
Molecular Weight577.64 g/mol
Exact Mass577.12
IUPAC Name(2-amino-2-oxoethyl) 3,5-bis[(4-ethoxyphenyl)sulfonylamino]benzoate
SMILESCCOc1ccc(S(=O)(=O)Nc2cc(NS(=O)(=O)c3ccc(OCC)cc3)cc(C(=O)OCC(N)=O)c2)cc1
InChIInChI=1S/C25H27N3O9S2/c1-3-35-20-5-9-22(10-6-20)38(31,32)27-18-13-17(25(30)37-16-24(26)29)14-19(15-18)28-39(33,34)23-11-7-21(8-12-23)36-4-2/h5-15,27-28H,3-4,16H2,1-2H3,(H2,26,29)
InChIKeyWVXQKEUPUZQMDS-UHFFFAOYSA-N
XLogP2.73
TPSA180.19 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.64
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

diethyl 5-[(4-ethoxyphenyl)sulfonylamino]benzene-1,3-dicarboxylate
CID 7938305
dipropan-2-yl 5-[(4-ethoxyphenyl)sulfonylamino]benzene-1,3-dicarboxylate
CID 22773036
N-(2-amino-2-oxoethyl)-3-[(4-ethoxyphenyl)sulfonylamino]benzamide
CID 9295740
2-chloro-5-[(4-ethoxyphenyl)sulfonylamino]benzamide
CID 35546601
[2-(4-acetylanilino)-2-oxoethyl] 4-[(4-ethoxyphenyl)sulfonylamino]benzoate
CID 2118244
[2-(4-methoxyanilino)-2-oxoethyl] 4-[(4-ethoxyphenyl)sulfonylamino]benzoate
CID 2369538
2-[(4-ethoxyphenyl)sulfonylamino]oxyacetamide
CID 112673488
(2-amino-2-oxoethyl) 4-[(4-methylphenyl)sulfamoyl]benzoate
CID 2511957
2-[4-[(4-ethoxyphenyl)sulfonylamino]phenoxy]acetic acid
CID 1260151
(2-amino-2-oxoethyl) 3-(benzenesulfonamido)benzoate
CID 7249323
ethyl 4-[[4-(2-methoxy-2-oxoethoxy)phenyl]sulfonylamino]benzoate
CID 1308869
ethyl 2-[(4-ethoxyphenyl)sulfonylamino]pyridine-4-carboxylate
CID 108781343

Frequently Asked Questions

What is the IUPAC name of (2-amino-2-oxoethyl) 3,5-bis[(4-ethoxyphenyl)sulfonylamino]benzoate?
The IUPAC name of (2-amino-2-oxoethyl) 3,5-bis[(4-ethoxyphenyl)sulfonylamino]benzoate (CID 25046962) is (2-amino-2-oxoethyl) 3,5-bis[(4-ethoxyphenyl)sulfonylamino]benzoate.
What is the SMILES notation for (2-amino-2-oxoethyl) 3,5-bis[(4-ethoxyphenyl)sulfonylamino]benzoate?
The canonical SMILES for (2-amino-2-oxoethyl) 3,5-bis[(4-ethoxyphenyl)sulfonylamino]benzoate is CCOc1ccc(S(=O)(=O)Nc2cc(NS(=O)(=O)c3ccc(OCC)cc3)cc(C(=O)OCC(N)=O)c2)cc1.
What is the InChIKey of (2-amino-2-oxoethyl) 3,5-bis[(4-ethoxyphenyl)sulfonylamino]benzoate?
The InChIKey is WVXQKEUPUZQMDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O9S2/c1-3-35-20-5-9-22(10-6-20)38(31,32)27-18-13-17(25(30)37-16-24(26)29)14-19(15-18)28-39(33,34)23-11-7-21(8-12-23)36-4-2/h5-15,27-28H,3-4,16H2,1-2H3,(H2,26,29).
What are the key properties of (2-amino-2-oxoethyl) 3,5-bis[(4-ethoxyphenyl)sulfonylamino]benzoate?
(2-amino-2-oxoethyl) 3,5-bis[(4-ethoxyphenyl)sulfonylamino]benzoate has a molecular weight of 577.64 g/mol, XLogP of 2.73, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-2-oxoethyl) 3,5-bis[(4-ethoxyphenyl)sulfonylamino]benzoate is sourced from PubChem (CID 25046962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).