[2-(2-chloro-5-pyrrolidin-1-ylsulfonylanilino)-2-oxoethyl] 2-thiophen-3-ylacetate

C18H19ClN2O5S2 — CID 3273063

IUPAC[2-(2-chloro-5-pyrrolidin-1-ylsulfonylanilino)-2-oxoethyl] 2-thiophen-3-ylacetate
SMILESO=C(COC(=O)Cc1ccsc1)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl
InChIInChI=1S/C18H19ClN2O5S2/c19-15-4-3-14(28(24,25)21-6-1-2-7-21)10-16(15)20-17(22)11-26-18(23)9-13-5-8-27-12-13/h3-5,8,10,12H,1-2,6-7,9,11H2,(H,20,22)
InChIKeyMRASGRAKIWYLCT-UHFFFAOYSA-N
MW442.95 g/mol
LogP2.91
Rot. Bonds7

About [2-(2-chloro-5-pyrrolidin-1-ylsulfonylanilino)-2-oxoethyl] 2-thiophen-3-ylacetate

[2-(2-chloro-5-pyrrolidin-1-ylsulfonylanilino)-2-oxoethyl] 2-thiophen-3-ylacetate (PubChem CID 3273063) has the molecular formula C18H19ClN2O5S2 and a molecular weight of 442.95 g/mol. Its IUPAC name is [2-(2-chloro-5-pyrrolidin-1-ylsulfonylanilino)-2-oxoethyl] 2-thiophen-3-ylacetate.

Molecular Properties

Compound Name[2-(2-chloro-5-pyrrolidin-1-ylsulfonylanilino)-2-oxoethyl] 2-thiophen-3-ylacetate
PubChem CID3273063
Molecular FormulaC18H19ClN2O5S2
Molecular Weight442.95 g/mol
Exact Mass442.04
IUPAC Name[2-(2-chloro-5-pyrrolidin-1-ylsulfonylanilino)-2-oxoethyl] 2-thiophen-3-ylacetate
SMILESO=C(COC(=O)Cc1ccsc1)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl
InChIInChI=1S/C18H19ClN2O5S2/c19-15-4-3-14(28(24,25)21-6-1-2-7-21)10-16(15)20-17(22)11-26-18(23)9-13-5-8-27-12-13/h3-5,8,10,12H,1-2,6-7,9,11H2,(H,20,22)
InChIKeyMRASGRAKIWYLCT-UHFFFAOYSA-N
XLogP2.91
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.95
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[5-(azepan-1-ylsulfonyl)-2-chloroanilino]-2-oxoethyl] 2-thiophen-2-ylacetate
CID 4856477
[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate
CID 16525033
[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 2-cyclopentylacetate
CID 4622091
[2-[5-(azepan-1-ylsulfonyl)-2-chloroanilino]-2-oxoethyl] 4-(methoxymethyl)benzoate
CID 30801067
[2-[5-(azepan-1-ylsulfonyl)-2-chloroanilino]-2-oxoethyl] oxane-4-carboxylate
CID 55374926
[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 3945717
[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] (E)-but-2-enoate
CID 7699132
[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] pyridine-4-carboxylate
CID 3595411
[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 2-methylcyclopropane-1-carboxylate
CID 4061691
[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 4-(2,4-dichlorophenoxy)butanoate
CID 3599814
[2-[5-(azepan-1-ylsulfonyl)-2-chloroanilino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 16522311
[2-(2-chloro-5-pyrrolidin-1-ylsulfonylanilino)-2-oxoethyl] 2-(benzimidazol-1-yl)acetate
CID 4034423

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-5-pyrrolidin-1-ylsulfonylanilino)-2-oxoethyl] 2-thiophen-3-ylacetate?
The IUPAC name of [2-(2-chloro-5-pyrrolidin-1-ylsulfonylanilino)-2-oxoethyl] 2-thiophen-3-ylacetate (CID 3273063) is [2-(2-chloro-5-pyrrolidin-1-ylsulfonylanilino)-2-oxoethyl] 2-thiophen-3-ylacetate.
What is the SMILES notation for [2-(2-chloro-5-pyrrolidin-1-ylsulfonylanilino)-2-oxoethyl] 2-thiophen-3-ylacetate?
The canonical SMILES for [2-(2-chloro-5-pyrrolidin-1-ylsulfonylanilino)-2-oxoethyl] 2-thiophen-3-ylacetate is O=C(COC(=O)Cc1ccsc1)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl.
What is the InChIKey of [2-(2-chloro-5-pyrrolidin-1-ylsulfonylanilino)-2-oxoethyl] 2-thiophen-3-ylacetate?
The InChIKey is MRASGRAKIWYLCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O5S2/c19-15-4-3-14(28(24,25)21-6-1-2-7-21)10-16(15)20-17(22)11-26-18(23)9-13-5-8-27-12-13/h3-5,8,10,12H,1-2,6-7,9,11H2,(H,20,22).
What are the key properties of [2-(2-chloro-5-pyrrolidin-1-ylsulfonylanilino)-2-oxoethyl] 2-thiophen-3-ylacetate?
[2-(2-chloro-5-pyrrolidin-1-ylsulfonylanilino)-2-oxoethyl] 2-thiophen-3-ylacetate has a molecular weight of 442.95 g/mol, XLogP of 2.91, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-5-pyrrolidin-1-ylsulfonylanilino)-2-oxoethyl] 2-thiophen-3-ylacetate is sourced from PubChem (CID 3273063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).