3-[3-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-4-chloro-2-hydroxyanilino]-4-anilinocyclobut-3-ene-1,2-dione

C20H19ClN4O5S — CID 10298400

IUPAC3-[3-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-4-chloro-2-hydroxyanilino]-4-anilinocyclobut-3-ene-1,2-dione
SMILESN[C@@H]1CCN(S(=O)(=O)c2c(Cl)ccc(Nc3c(Nc4ccccc4)c(=O)c3=O)c2O)C1
InChIInChI=1S/C20H19ClN4O5S/c21-13-6-7-14(17(26)20(13)31(29,30)25-9-8-11(22)10-25)24-16-15(18(27)19(16)28)23-12-4-2-1-3-5-12/h1-7,11,23-24,26H,8-10,22H2/t11-/m1/s1
InChIKeyZCIDGBSDCGPHOA-LLVKDONJSA-N
MW462.92 g/mol
LogP1.85
Rot. Bonds6

About 3-[3-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-4-chloro-2-hydroxyanilino]-4-anilinocyclobut-3-ene-1,2-dione

3-[3-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-4-chloro-2-hydroxyanilino]-4-anilinocyclobut-3-ene-1,2-dione (PubChem CID 10298400) has the molecular formula C20H19ClN4O5S and a molecular weight of 462.92 g/mol. Its IUPAC name is 3-[3-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-4-chloro-2-hydroxyanilino]-4-anilinocyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[3-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-4-chloro-2-hydroxyanilino]-4-anilinocyclobut-3-ene-1,2-dione
PubChem CID10298400
Molecular FormulaC20H19ClN4O5S
Molecular Weight462.92 g/mol
Exact Mass462.08
IUPAC Name3-[3-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-4-chloro-2-hydroxyanilino]-4-anilinocyclobut-3-ene-1,2-dione
SMILESN[C@@H]1CCN(S(=O)(=O)c2c(Cl)ccc(Nc3c(Nc4ccccc4)c(=O)c3=O)c2O)C1
InChIInChI=1S/C20H19ClN4O5S/c21-13-6-7-14(17(26)20(13)31(29,30)25-9-8-11(22)10-25)24-16-15(18(27)19(16)28)23-12-4-2-1-3-5-12/h1-7,11,23-24,26H,8-10,22H2/t11-/m1/s1
InChIKeyZCIDGBSDCGPHOA-LLVKDONJSA-N
XLogP1.85
TPSA141.83 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.92
LogP ≤ 51.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-4-chloro-2-hydroxyanilino]-4-anilinocyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[3-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-4-chloro-2-hydroxyanilino]-4-anilinocyclobut-3-ene-1,2-dione (CID 10298400) is 3-[3-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-4-chloro-2-hydroxyanilino]-4-anilinocyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[3-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-4-chloro-2-hydroxyanilino]-4-anilinocyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[3-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-4-chloro-2-hydroxyanilino]-4-anilinocyclobut-3-ene-1,2-dione is N[C@@H]1CCN(S(=O)(=O)c2c(Cl)ccc(Nc3c(Nc4ccccc4)c(=O)c3=O)c2O)C1.
What is the InChIKey of 3-[3-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-4-chloro-2-hydroxyanilino]-4-anilinocyclobut-3-ene-1,2-dione?
The InChIKey is ZCIDGBSDCGPHOA-LLVKDONJSA-N. The full InChI is InChI=1S/C20H19ClN4O5S/c21-13-6-7-14(17(26)20(13)31(29,30)25-9-8-11(22)10-25)24-16-15(18(27)19(16)28)23-12-4-2-1-3-5-12/h1-7,11,23-24,26H,8-10,22H2/t11-/m1/s1.
What are the key properties of 3-[3-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-4-chloro-2-hydroxyanilino]-4-anilinocyclobut-3-ene-1,2-dione?
3-[3-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-4-chloro-2-hydroxyanilino]-4-anilinocyclobut-3-ene-1,2-dione has a molecular weight of 462.92 g/mol, XLogP of 1.85, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-4-chloro-2-hydroxyanilino]-4-anilinocyclobut-3-ene-1,2-dione is sourced from PubChem (CID 10298400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).