[2-(2,5-difluoroanilino)-2-oxoethyl] 4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylate

C17H17F2N3O6S — CID 32557686

IUPAC[2-(2,5-difluoroanilino)-2-oxoethyl] 4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylate
SMILESO=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)c[nH]1)Nc1cc(F)ccc1F
InChIInChI=1S/C17H17F2N3O6S/c18-11-1-2-13(19)14(7-11)21-16(23)10-28-17(24)15-8-12(9-20-15)29(25,26)22-3-5-27-6-4-22/h1-2,7-9,20H,3-6,10H2,(H,21,23)
InChIKeyNZVUZYSWKNEVKP-UHFFFAOYSA-N
MW429.40 g/mol
LogP1.11
Rot. Bonds6

About [2-(2,5-difluoroanilino)-2-oxoethyl] 4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylate

[2-(2,5-difluoroanilino)-2-oxoethyl] 4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylate (PubChem CID 32557686) has the molecular formula C17H17F2N3O6S and a molecular weight of 429.40 g/mol. Its IUPAC name is [2-(2,5-difluoroanilino)-2-oxoethyl] 4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-(2,5-difluoroanilino)-2-oxoethyl] 4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylate
PubChem CID32557686
Molecular FormulaC17H17F2N3O6S
Molecular Weight429.40 g/mol
Exact Mass429.08
IUPAC Name[2-(2,5-difluoroanilino)-2-oxoethyl] 4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylate
SMILESO=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)c[nH]1)Nc1cc(F)ccc1F
InChIInChI=1S/C17H17F2N3O6S/c18-11-1-2-13(19)14(7-11)21-16(23)10-28-17(24)15-8-12(9-20-15)29(25,26)22-3-5-27-6-4-22/h1-2,7-9,20H,3-6,10H2,(H,21,23)
InChIKeyNZVUZYSWKNEVKP-UHFFFAOYSA-N
XLogP1.11
TPSA117.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.40
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylate
CID 32557563
N-(2,5-difluorophenyl)-2-(4-morpholin-4-ylsulfonylphenoxy)acetamide
CID 28553842
2-(4-chloro-2-morpholin-4-ylsulfonylphenoxy)-N-(2,5-difluorophenyl)acetamide
CID 30147474
N-(2,5-difluorophenyl)-2-(3-morpholin-4-ylsulfonylanilino)acetamide
CID 9083286
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylate
CID 18279258
(3,6-dichloro-2-pyridinyl)methyl 4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylate
CID 56528465
[2-(2,5-difluoroanilino)-2-oxoethyl] 4-fluoro-3-piperidin-1-ylsulfonylbenzoate
CID 23877745
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 55316003
[2-(2-fluoroanilino)-2-oxoethyl] 2,4-dichloro-5-morpholin-4-ylsulfonylbenzoate
CID 16527076
[2-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 5-chloro-2-hydroxybenzoate
CID 4079305
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 4854301
[2-(trifluoromethyl)phenyl]methyl 4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylate
CID 46535434

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-difluoroanilino)-2-oxoethyl] 4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylate?
The IUPAC name of [2-(2,5-difluoroanilino)-2-oxoethyl] 4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylate (CID 32557686) is [2-(2,5-difluoroanilino)-2-oxoethyl] 4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for [2-(2,5-difluoroanilino)-2-oxoethyl] 4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for [2-(2,5-difluoroanilino)-2-oxoethyl] 4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylate is O=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)c[nH]1)Nc1cc(F)ccc1F.
What is the InChIKey of [2-(2,5-difluoroanilino)-2-oxoethyl] 4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylate?
The InChIKey is NZVUZYSWKNEVKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2N3O6S/c18-11-1-2-13(19)14(7-11)21-16(23)10-28-17(24)15-8-12(9-20-15)29(25,26)22-3-5-27-6-4-22/h1-2,7-9,20H,3-6,10H2,(H,21,23).
What are the key properties of [2-(2,5-difluoroanilino)-2-oxoethyl] 4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylate?
[2-(2,5-difluoroanilino)-2-oxoethyl] 4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylate has a molecular weight of 429.40 g/mol, XLogP of 1.11, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-difluoroanilino)-2-oxoethyl] 4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 32557686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).