N-(4-chlorophenyl)-4-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]benzenesulfonamide

C22H15ClN2O5S2 — CID 59039033

IUPACN-(4-chlorophenyl)-4-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]benzenesulfonamide
SMILESO=C1NC(=O)/C(=C\c2ccc(Oc3ccc(S(=O)(=O)Nc4ccc(Cl)cc4)cc3)cc2)S1
InChIInChI=1S/C22H15ClN2O5S2/c23-15-3-5-16(6-4-15)25-32(28,29)19-11-9-18(10-12-19)30-17-7-1-14(2-8-17)13-20-21(26)24-22(27)31-20/h1-13,25H,(H,24,26,27)/b20-13+
InChIKeyNAOUAWUHTODSGQ-DEDYPNTBSA-N
MW486.96 g/mol
LogP5.26
Rot. Bonds6

About N-(4-chlorophenyl)-4-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]benzenesulfonamide

N-(4-chlorophenyl)-4-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]benzenesulfonamide (PubChem CID 59039033) has the molecular formula C22H15ClN2O5S2 and a molecular weight of 486.96 g/mol. Its IUPAC name is N-(4-chlorophenyl)-4-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]benzenesulfonamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-4-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]benzenesulfonamide
PubChem CID59039033
Molecular FormulaC22H15ClN2O5S2
Molecular Weight486.96 g/mol
Exact Mass486.01
IUPAC NameN-(4-chlorophenyl)-4-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]benzenesulfonamide
SMILESO=C1NC(=O)/C(=C\c2ccc(Oc3ccc(S(=O)(=O)Nc4ccc(Cl)cc4)cc3)cc2)S1
InChIInChI=1S/C22H15ClN2O5S2/c23-15-3-5-16(6-4-15)25-32(28,29)19-11-9-18(10-12-19)30-17-7-1-14(2-8-17)13-20-21(26)24-22(27)31-20/h1-13,25H,(H,24,26,27)/b20-13+
InChIKeyNAOUAWUHTODSGQ-DEDYPNTBSA-N
XLogP5.26
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.96
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

4-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-methoxyphenyl)benzenesulfonamide
CID 59039014
4-chloro-N-[4-(4-chlorophenoxy)phenyl]benzenesulfonamide
CID 5010043
5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 3791203
N-[4-(4-chlorophenoxy)phenyl]-4-cyanobenzenesulfonamide
CID 3735130
(5Z)-5-[[4-(4-phenoxyphenyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 168664662
4-chloro-N-[4-[[3-[(1-methylcyclohexyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]benzenesulfonamide
CID 74949311
4-chloro-N-(4-methoxyphenyl)benzenesulfonamide
CID 722849
[4-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate
CID 137073769
N-(4-hydroxyphenyl)-4-[4-[(4-hydroxyphenyl)sulfamoyl]phenoxy]benzenesulfonamide
CID 129257793
2-amino-5-[4-[(4-chlorophenyl)sulfamoyl]phenoxy]benzoic acid
CID 67043907
4-chloro-N-(1,3-dioxoisoindol-5-yl)benzenesulfonamide
CID 973584
N-(4-chlorophenyl)-4-(ethylsulfonylamino)benzenesulfonamide
CID 22202641

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-4-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]benzenesulfonamide?
The IUPAC name of N-(4-chlorophenyl)-4-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]benzenesulfonamide (CID 59039033) is N-(4-chlorophenyl)-4-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]benzenesulfonamide.
What is the SMILES notation for N-(4-chlorophenyl)-4-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]benzenesulfonamide?
The canonical SMILES for N-(4-chlorophenyl)-4-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]benzenesulfonamide is O=C1NC(=O)/C(=C\c2ccc(Oc3ccc(S(=O)(=O)Nc4ccc(Cl)cc4)cc3)cc2)S1.
What is the InChIKey of N-(4-chlorophenyl)-4-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]benzenesulfonamide?
The InChIKey is NAOUAWUHTODSGQ-DEDYPNTBSA-N. The full InChI is InChI=1S/C22H15ClN2O5S2/c23-15-3-5-16(6-4-15)25-32(28,29)19-11-9-18(10-12-19)30-17-7-1-14(2-8-17)13-20-21(26)24-22(27)31-20/h1-13,25H,(H,24,26,27)/b20-13+.
What are the key properties of N-(4-chlorophenyl)-4-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]benzenesulfonamide?
N-(4-chlorophenyl)-4-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]benzenesulfonamide has a molecular weight of 486.96 g/mol, XLogP of 5.26, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-4-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]benzenesulfonamide is sourced from PubChem (CID 59039033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).