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

C22H28ClN3O6S — CID 25112982

IUPAC3-(4-chloro-2-hydroxy-3-pyrrolidin-1-ylsulfonylanilino)-4-[1-[(2R,5R)-5-methyloxolan-2-yl]propylamino]cyclobut-3-ene-1,2-dione
SMILESCCC(Nc1c(Nc2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2O)c(=O)c1=O)[C@H]1CC[C@@H](C)O1
InChIInChI=1S/C22H28ClN3O6S/c1-3-14(16-9-6-12(2)32-16)24-17-18(21(29)20(17)28)25-15-8-7-13(23)22(19(15)27)33(30,31)26-10-4-5-11-26/h7-8,12,14,16,24-25,27H,3-6,9-11H2,1-2H3/t12-,14?,16-/m1/s1
InChIKeyQFSJRFRQFHVMDR-QXDOLYAVSA-N
MW498.00 g/mol
LogP2.93
Rot. Bonds8

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

3-(4-chloro-2-hydroxy-3-pyrrolidin-1-ylsulfonylanilino)-4-[1-[(2R,5R)-5-methyloxolan-2-yl]propylamino]cyclobut-3-ene-1,2-dione (PubChem CID 25112982) has the molecular formula C22H28ClN3O6S and a molecular weight of 498.00 g/mol. Its IUPAC name is 3-(4-chloro-2-hydroxy-3-pyrrolidin-1-ylsulfonylanilino)-4-[1-[(2R,5R)-5-methyloxolan-2-yl]propylamino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(4-chloro-2-hydroxy-3-pyrrolidin-1-ylsulfonylanilino)-4-[1-[(2R,5R)-5-methyloxolan-2-yl]propylamino]cyclobut-3-ene-1,2-dione
PubChem CID25112982
Molecular FormulaC22H28ClN3O6S
Molecular Weight498.00 g/mol
Exact Mass497.14
IUPAC Name3-(4-chloro-2-hydroxy-3-pyrrolidin-1-ylsulfonylanilino)-4-[1-[(2R,5R)-5-methyloxolan-2-yl]propylamino]cyclobut-3-ene-1,2-dione
SMILESCCC(Nc1c(Nc2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2O)c(=O)c1=O)[C@H]1CC[C@@H](C)O1
InChIInChI=1S/C22H28ClN3O6S/c1-3-14(16-9-6-12(2)32-16)24-17-18(21(29)20(17)28)25-15-8-7-13(23)22(19(15)27)33(30,31)26-10-4-5-11-26/h7-8,12,14,16,24-25,27H,3-6,9-11H2,1-2H3/t12-,14?,16-/m1/s1
InChIKeyQFSJRFRQFHVMDR-QXDOLYAVSA-N
XLogP2.93
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.00
LogP ≤ 52.93
H-Bond Donors ≤ 53
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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Related Compounds

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
3-[4-chloro-2-hydroxy-3-(4-propylpiperazin-1-yl)sulfonylanilino]-4-[[(1R)-1-[(2R,5R)-5-methyloxolan-2-yl]propyl]amino]cyclobut-3-ene-1,2-dione
CID 59327363
3-[3-(4-tert-butylpiperazin-1-yl)sulfonyl-4-chloro-2-hydroxyanilino]-4-[[(1R)-1-[(2R,5R)-5-methyloxolan-2-yl]propyl]amino]cyclobut-3-ene-1,2-dione
CID 59327365
3-[4-chloro-3-(4-ethyl-3-methylpiperazin-1-yl)sulfonyl-2-hydroxyanilino]-4-[[(1R)-1-[(2R,5R)-5-methyloxolan-2-yl]propyl]amino]cyclobut-3-ene-1,2-dione
CID 59327347
6-chloro-N-ethyl-2-hydroxy-N-methyl-3-[[2-[[(1R)-1-[(2R,5R)-5-methyloxolan-2-yl]propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzenesulfonamide
CID 59327349
6-chloro-N-ethyl-2-hydroxy-N-methoxy-3-[[2-[[(1R)-1-[(5R)-5-methyloxolan-2-yl]propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzenesulfinamide
CID 89101632
3-[3-[[(4aR,7aR)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]sulfonyl]-4-chloro-2-hydroxyanilino]-4-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione
CID 57384592
3-[3-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-4-chloro-2-hydroxyanilino]-4-anilinocyclobut-3-ene-1,2-dione
CID 10298400
6-chloro-N-cyclopentyl-3-[[3,4-dioxo-2-[[(1R)-1-[(2R)-2,5,5-trimethyloxolan-2-yl]propyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzenesulfonamide
CID 130429266
3-[3-(8-azaspiro[4.5]decan-8-ylsulfonyl)-4-chloro-2-hydroxyanilino]-4-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-6-oxabicyclo[3.1.0]hex-3-en-2-one
CID 163709874
3-[4-chloro-3-[N-[2-(dimethylamino)ethyl]-S-methylsulfonimidoyl]-2-hydroxyanilino]-4-(pentan-3-ylamino)cyclobut-3-ene-1,2-dione
CID 121438074
1-(4-chloro-2-hydroxy-3-piperidin-1-ylsulfonylphenyl)-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea
CID 118554793

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-hydroxy-3-pyrrolidin-1-ylsulfonylanilino)-4-[1-[(2R,5R)-5-methyloxolan-2-yl]propylamino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(4-chloro-2-hydroxy-3-pyrrolidin-1-ylsulfonylanilino)-4-[1-[(2R,5R)-5-methyloxolan-2-yl]propylamino]cyclobut-3-ene-1,2-dione (CID 25112982) is 3-(4-chloro-2-hydroxy-3-pyrrolidin-1-ylsulfonylanilino)-4-[1-[(2R,5R)-5-methyloxolan-2-yl]propylamino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(4-chloro-2-hydroxy-3-pyrrolidin-1-ylsulfonylanilino)-4-[1-[(2R,5R)-5-methyloxolan-2-yl]propylamino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(4-chloro-2-hydroxy-3-pyrrolidin-1-ylsulfonylanilino)-4-[1-[(2R,5R)-5-methyloxolan-2-yl]propylamino]cyclobut-3-ene-1,2-dione is CCC(Nc1c(Nc2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2O)c(=O)c1=O)[C@H]1CC[C@@H](C)O1.
What is the InChIKey of 3-(4-chloro-2-hydroxy-3-pyrrolidin-1-ylsulfonylanilino)-4-[1-[(2R,5R)-5-methyloxolan-2-yl]propylamino]cyclobut-3-ene-1,2-dione?
The InChIKey is QFSJRFRQFHVMDR-QXDOLYAVSA-N. The full InChI is InChI=1S/C22H28ClN3O6S/c1-3-14(16-9-6-12(2)32-16)24-17-18(21(29)20(17)28)25-15-8-7-13(23)22(19(15)27)33(30,31)26-10-4-5-11-26/h7-8,12,14,16,24-25,27H,3-6,9-11H2,1-2H3/t12-,14?,16-/m1/s1.
What are the key properties of 3-(4-chloro-2-hydroxy-3-pyrrolidin-1-ylsulfonylanilino)-4-[1-[(2R,5R)-5-methyloxolan-2-yl]propylamino]cyclobut-3-ene-1,2-dione?
3-(4-chloro-2-hydroxy-3-pyrrolidin-1-ylsulfonylanilino)-4-[1-[(2R,5R)-5-methyloxolan-2-yl]propylamino]cyclobut-3-ene-1,2-dione has a molecular weight of 498.00 g/mol, XLogP of 2.93, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2-hydroxy-3-pyrrolidin-1-ylsulfonylanilino)-4-[1-[(2R,5R)-5-methyloxolan-2-yl]propylamino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 25112982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).