3,4-dichloro-N-[2-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]ethyl]benzenesulfonamide;3-[4-[ethyl-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]sulfamoyl]phenyl]propanoic acid

C35H36Cl2N6O14S4 — CID 87690119

IUPAC3,4-dichloro-N-[2-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]ethyl]benzenesulfonamide;3-[4-[ethyl-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]sulfamoyl]phenyl]propanoic acid
SMILESCCN(c1ccc(N2CC(=O)NS2(=O)=O)c(O)c1)S(=O)(=O)c1ccc(CCC(=O)O)cc1.O=C1CN(c2ccc(CCNS(=O)(=O)c3ccc(Cl)c(Cl)c3)cc2O)S(=O)(=O)N1
InChIInChI=1S/C19H21N3O8S2.C16H15Cl2N3O6S2/c1-2-21(31(27,28)15-7-3-13(4-8-15)5-10-19(25)26)14-6-9-16(17(23)11-14)22-12-18(24)20-32(22,29)30;17-12-3-2-11(8-13(12)18)28(24,25)19-6-5-10-1-4-14(15(22)7-10)21-9-16(23)20-29(21,26)27/h3-4,6-9,11,23H,2,5,10,12H2,1H3,(H,20,24)(H,25,26);1-4,7-8,19,22H,5-6,9H2,(H,20,23)
InChIKeyPKSDAZKCOZSJQX-UHFFFAOYSA-N
MW963.87 g/mol
LogP2.21
Rot. Bonds14

About 3,4-dichloro-N-[2-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]ethyl]benzenesulfonamide;3-[4-[ethyl-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]sulfamoyl]phenyl]propanoic acid

3,4-dichloro-N-[2-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]ethyl]benzenesulfonamide;3-[4-[ethyl-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]sulfamoyl]phenyl]propanoic acid (PubChem CID 87690119) has the molecular formula C35H36Cl2N6O14S4 and a molecular weight of 963.87 g/mol. Its IUPAC name is 3,4-dichloro-N-[2-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]ethyl]benzenesulfonamide;3-[4-[ethyl-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]sulfamoyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3,4-dichloro-N-[2-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]ethyl]benzenesulfonamide;3-[4-[ethyl-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]sulfamoyl]phenyl]propanoic acid
PubChem CID87690119
Molecular FormulaC35H36Cl2N6O14S4
Molecular Weight963.87 g/mol
Exact Mass962.05
IUPAC Name3,4-dichloro-N-[2-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]ethyl]benzenesulfonamide;3-[4-[ethyl-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]sulfamoyl]phenyl]propanoic acid
SMILESCCN(c1ccc(N2CC(=O)NS2(=O)=O)c(O)c1)S(=O)(=O)c1ccc(CCC(=O)O)cc1.O=C1CN(c2ccc(CCNS(=O)(=O)c3ccc(Cl)c(Cl)c3)cc2O)S(=O)(=O)N1
InChIInChI=1S/C19H21N3O8S2.C16H15Cl2N3O6S2/c1-2-21(31(27,28)15-7-3-13(4-8-15)5-10-19(25)26)14-6-9-16(17(23)11-14)22-12-18(24)20-32(22,29)30;17-12-3-2-11(8-13(12)18)28(24,25)19-6-5-10-1-4-14(15(22)7-10)21-9-16(23)20-29(21,26)27/h3-4,6-9,11,23H,2,5,10,12H2,1H3,(H,20,24)(H,25,26);1-4,7-8,19,22H,5-6,9H2,(H,20,23)
InChIKeyPKSDAZKCOZSJQX-UHFFFAOYSA-N
XLogP2.21
TPSA294.27 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500963.87
LogP ≤ 52.21
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Analyze 3,4-dichloro-N-[2-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]ethyl]benzenesulfonamide;3-[4-[ethyl-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]sulfamoyl]phenyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[2-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]ethyl]benzenesulfonamide;3-[4-[ethyl-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]sulfamoyl]phenyl]propanoic acid?
The IUPAC name of 3,4-dichloro-N-[2-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]ethyl]benzenesulfonamide;3-[4-[ethyl-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]sulfamoyl]phenyl]propanoic acid (CID 87690119) is 3,4-dichloro-N-[2-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]ethyl]benzenesulfonamide;3-[4-[ethyl-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]sulfamoyl]phenyl]propanoic acid.
What is the SMILES notation for 3,4-dichloro-N-[2-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]ethyl]benzenesulfonamide;3-[4-[ethyl-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]sulfamoyl]phenyl]propanoic acid?
The canonical SMILES for 3,4-dichloro-N-[2-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]ethyl]benzenesulfonamide;3-[4-[ethyl-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]sulfamoyl]phenyl]propanoic acid is CCN(c1ccc(N2CC(=O)NS2(=O)=O)c(O)c1)S(=O)(=O)c1ccc(CCC(=O)O)cc1.O=C1CN(c2ccc(CCNS(=O)(=O)c3ccc(Cl)c(Cl)c3)cc2O)S(=O)(=O)N1.
What is the InChIKey of 3,4-dichloro-N-[2-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]ethyl]benzenesulfonamide;3-[4-[ethyl-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]sulfamoyl]phenyl]propanoic acid?
The InChIKey is PKSDAZKCOZSJQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O8S2.C16H15Cl2N3O6S2/c1-2-21(31(27,28)15-7-3-13(4-8-15)5-10-19(25)26)14-6-9-16(17(23)11-14)22-12-18(24)20-32(22,29)30;17-12-3-2-11(8-13(12)18)28(24,25)19-6-5-10-1-4-14(15(22)7-10)21-9-16(23)20-29(21,26)27/h3-4,6-9,11,23H,2,5,10,12H2,1H3,(H,20,24)(H,25,26);1-4,7-8,19,22H,5-6,9H2,(H,20,23).
What are the key properties of 3,4-dichloro-N-[2-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]ethyl]benzenesulfonamide;3-[4-[ethyl-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]sulfamoyl]phenyl]propanoic acid?
3,4-dichloro-N-[2-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]ethyl]benzenesulfonamide;3-[4-[ethyl-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]sulfamoyl]phenyl]propanoic acid has a molecular weight of 963.87 g/mol, XLogP of 2.21, 14 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[2-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]ethyl]benzenesulfonamide;3-[4-[ethyl-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]sulfamoyl]phenyl]propanoic acid is sourced from PubChem (CID 87690119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).