3-(4-chloro-2-hydroxy-3-morpholin-4-ylsulfonylanilino)-4-[[(1R)-1-[(2R,5R)-5-methyloxolan-2-yl]propyl]amino]cyclobut-3-ene-1,2-dione

C22H28ClN3O7S — CID 59327356

IUPAC3-(4-chloro-2-hydroxy-3-morpholin-4-ylsulfonylanilino)-4-[[(1R)-1-[(2R,5R)-5-methyloxolan-2-yl]propyl]amino]cyclobut-3-ene-1,2-dione
SMILESCC[C@@H](Nc1c(Nc2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2O)c(=O)c1=O)[C@H]1CC[C@@H](C)O1
InChIInChI=1S/C22H28ClN3O7S/c1-3-14(16-7-4-12(2)33-16)24-17-18(21(29)20(17)28)25-15-6-5-13(23)22(19(15)27)34(30,31)26-8-10-32-11-9-26/h5-6,12,14,16,24-25,27H,3-4,7-11H2,1-2H3/t12-,14-,16-/m1/s1
InChIKeyKRIXBLIBZMVEQH-XNRPHZJLSA-N
MW514.00 g/mol
LogP2.16
Rot. Bonds8

About 3-(4-chloro-2-hydroxy-3-morpholin-4-ylsulfonylanilino)-4-[[(1R)-1-[(2R,5R)-5-methyloxolan-2-yl]propyl]amino]cyclobut-3-ene-1,2-dione

3-(4-chloro-2-hydroxy-3-morpholin-4-ylsulfonylanilino)-4-[[(1R)-1-[(2R,5R)-5-methyloxolan-2-yl]propyl]amino]cyclobut-3-ene-1,2-dione (PubChem CID 59327356) has the molecular formula C22H28ClN3O7S and a molecular weight of 514.00 g/mol. Its IUPAC name is 3-(4-chloro-2-hydroxy-3-morpholin-4-ylsulfonylanilino)-4-[[(1R)-1-[(2R,5R)-5-methyloxolan-2-yl]propyl]amino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(4-chloro-2-hydroxy-3-morpholin-4-ylsulfonylanilino)-4-[[(1R)-1-[(2R,5R)-5-methyloxolan-2-yl]propyl]amino]cyclobut-3-ene-1,2-dione
PubChem CID59327356
Molecular FormulaC22H28ClN3O7S
Molecular Weight514.00 g/mol
Exact Mass513.13
IUPAC Name3-(4-chloro-2-hydroxy-3-morpholin-4-ylsulfonylanilino)-4-[[(1R)-1-[(2R,5R)-5-methyloxolan-2-yl]propyl]amino]cyclobut-3-ene-1,2-dione
SMILESCC[C@@H](Nc1c(Nc2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2O)c(=O)c1=O)[C@H]1CC[C@@H](C)O1
InChIInChI=1S/C22H28ClN3O7S/c1-3-14(16-7-4-12(2)33-16)24-17-18(21(29)20(17)28)25-15-6-5-13(23)22(19(15)27)34(30,31)26-8-10-32-11-9-26/h5-6,12,14,16,24-25,27H,3-4,7-11H2,1-2H3/t12-,14-,16-/m1/s1
InChIKeyKRIXBLIBZMVEQH-XNRPHZJLSA-N
XLogP2.16
TPSA134.27 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.00
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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-(4-chloro-2-hydroxy-3-morpholin-4-ylsulfonylanilino)-4-[[(1R)-1-[(2R,5R)-5-methyloxolan-2-yl]propyl]amino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(4-chloro-2-hydroxy-3-morpholin-4-ylsulfonylanilino)-4-[[(1R)-1-[(2R,5R)-5-methyloxolan-2-yl]propyl]amino]cyclobut-3-ene-1,2-dione (CID 59327356) is 3-(4-chloro-2-hydroxy-3-morpholin-4-ylsulfonylanilino)-4-[[(1R)-1-[(2R,5R)-5-methyloxolan-2-yl]propyl]amino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(4-chloro-2-hydroxy-3-morpholin-4-ylsulfonylanilino)-4-[[(1R)-1-[(2R,5R)-5-methyloxolan-2-yl]propyl]amino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(4-chloro-2-hydroxy-3-morpholin-4-ylsulfonylanilino)-4-[[(1R)-1-[(2R,5R)-5-methyloxolan-2-yl]propyl]amino]cyclobut-3-ene-1,2-dione is CC[C@@H](Nc1c(Nc2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2O)c(=O)c1=O)[C@H]1CC[C@@H](C)O1.
What is the InChIKey of 3-(4-chloro-2-hydroxy-3-morpholin-4-ylsulfonylanilino)-4-[[(1R)-1-[(2R,5R)-5-methyloxolan-2-yl]propyl]amino]cyclobut-3-ene-1,2-dione?
The InChIKey is KRIXBLIBZMVEQH-XNRPHZJLSA-N. The full InChI is InChI=1S/C22H28ClN3O7S/c1-3-14(16-7-4-12(2)33-16)24-17-18(21(29)20(17)28)25-15-6-5-13(23)22(19(15)27)34(30,31)26-8-10-32-11-9-26/h5-6,12,14,16,24-25,27H,3-4,7-11H2,1-2H3/t12-,14-,16-/m1/s1.
What are the key properties of 3-(4-chloro-2-hydroxy-3-morpholin-4-ylsulfonylanilino)-4-[[(1R)-1-[(2R,5R)-5-methyloxolan-2-yl]propyl]amino]cyclobut-3-ene-1,2-dione?
3-(4-chloro-2-hydroxy-3-morpholin-4-ylsulfonylanilino)-4-[[(1R)-1-[(2R,5R)-5-methyloxolan-2-yl]propyl]amino]cyclobut-3-ene-1,2-dione has a molecular weight of 514.00 g/mol, XLogP of 2.16, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2-hydroxy-3-morpholin-4-ylsulfonylanilino)-4-[[(1R)-1-[(2R,5R)-5-methyloxolan-2-yl]propyl]amino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 59327356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).