[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 3-morpholin-4-ylsulfonylbenzoate

C19H18N4O6S2 — CID 16521663

IUPAC[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 3-morpholin-4-ylsulfonylbenzoate
SMILESO=C(COC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)Nc1cccc2nsnc12
InChIInChI=1S/C19H18N4O6S2/c24-17(20-15-5-2-6-16-18(15)22-30-21-16)12-29-19(25)13-3-1-4-14(11-13)31(26,27)23-7-9-28-10-8-23/h1-6,11H,7-10,12H2,(H,20,24)
InChIKeyRLVYVHYWCYMLMP-UHFFFAOYSA-N
MW462.51 g/mol
LogP1.51
Rot. Bonds6

About [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 3-morpholin-4-ylsulfonylbenzoate

[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 3-morpholin-4-ylsulfonylbenzoate (PubChem CID 16521663) has the molecular formula C19H18N4O6S2 and a molecular weight of 462.51 g/mol. Its IUPAC name is [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 3-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 3-morpholin-4-ylsulfonylbenzoate
PubChem CID16521663
Molecular FormulaC19H18N4O6S2
Molecular Weight462.51 g/mol
Exact Mass462.07
IUPAC Name[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 3-morpholin-4-ylsulfonylbenzoate
SMILESO=C(COC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)Nc1cccc2nsnc12
InChIInChI=1S/C19H18N4O6S2/c24-17(20-15-5-2-6-16-18(15)22-30-21-16)12-29-19(25)13-3-1-4-14(11-13)31(26,27)23-7-9-28-10-8-23/h1-6,11H,7-10,12H2,(H,20,24)
InChIKeyRLVYVHYWCYMLMP-UHFFFAOYSA-N
XLogP1.51
TPSA127.79 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.51
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

[2-(carbamoylamino)-2-oxoethyl] 3-morpholin-4-ylsulfonylbenzoate
CID 16521625
[2-(3-chloroanilino)-2-oxoethyl] 3-morpholin-4-ylsulfonylbenzoate
CID 55313533
[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] 3-morpholin-4-ylsulfonylbenzoate
CID 23931904
[2-oxo-2-(propylamino)ethyl] 3-morpholin-4-ylsulfonylbenzoate
CID 7699376
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 3-morpholin-4-ylsulfonylbenzoate
CID 55313549
phenacyl 3-morpholin-4-ylsulfonylbenzoate
CID 1124162
[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-(trifluoromethyl)benzoate
CID 4854118
[2-(2-fluoroanilino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 2509305
[2-(naphthalen-1-ylamino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 2091220
ethyl 3-morpholin-4-ylsulfonylbenzoate
CID 793747
[2-(2-ethylanilino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 7981318
[2-(2-bromoanilino)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 2511296

Frequently Asked Questions

What is the IUPAC name of [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 3-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 3-morpholin-4-ylsulfonylbenzoate (CID 16521663) is [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 3-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 3-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 3-morpholin-4-ylsulfonylbenzoate is O=C(COC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)Nc1cccc2nsnc12.
What is the InChIKey of [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 3-morpholin-4-ylsulfonylbenzoate?
The InChIKey is RLVYVHYWCYMLMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O6S2/c24-17(20-15-5-2-6-16-18(15)22-30-21-16)12-29-19(25)13-3-1-4-14(11-13)31(26,27)23-7-9-28-10-8-23/h1-6,11H,7-10,12H2,(H,20,24).
What are the key properties of [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 3-morpholin-4-ylsulfonylbenzoate?
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 3-morpholin-4-ylsulfonylbenzoate has a molecular weight of 462.51 g/mol, XLogP of 1.51, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 3-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 16521663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).