N-[4-[[3-(1-cyclohexylethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]-3,4-dimethoxybenzenesulfonamide

C26H30N2O6S2 — CID 173061880

IUPACN-[4-[[3-(1-cyclohexylethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]-3,4-dimethoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccc(C=C3SC(=O)N(C(C)C4CCCCC4)C3=O)cc2)cc1OC
InChIInChI=1S/C26H30N2O6S2/c1-17(19-7-5-4-6-8-19)28-25(29)24(35-26(28)30)15-18-9-11-20(12-10-18)27-36(31,32)21-13-14-22(33-2)23(16-21)34-3/h9-17,19,27H,4-8H2,1-3H3
InChIKeyKICNKHHQUFOPOV-UHFFFAOYSA-N
MW530.67 g/mol
LogP5.51
Rot. Bonds8

About N-[4-[[3-(1-cyclohexylethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]-3,4-dimethoxybenzenesulfonamide

N-[4-[[3-(1-cyclohexylethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]-3,4-dimethoxybenzenesulfonamide (PubChem CID 173061880) has the molecular formula C26H30N2O6S2 and a molecular weight of 530.67 g/mol. Its IUPAC name is N-[4-[[3-(1-cyclohexylethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]-3,4-dimethoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[[3-(1-cyclohexylethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]-3,4-dimethoxybenzenesulfonamide
PubChem CID173061880
Molecular FormulaC26H30N2O6S2
Molecular Weight530.67 g/mol
Exact Mass530.15
IUPAC NameN-[4-[[3-(1-cyclohexylethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]-3,4-dimethoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccc(C=C3SC(=O)N(C(C)C4CCCCC4)C3=O)cc2)cc1OC
InChIInChI=1S/C26H30N2O6S2/c1-17(19-7-5-4-6-8-19)28-25(29)24(35-26(28)30)15-18-9-11-20(12-10-18)27-36(31,32)21-13-14-22(33-2)23(16-21)34-3/h9-17,19,27H,4-8H2,1-3H3
InChIKeyKICNKHHQUFOPOV-UHFFFAOYSA-N
XLogP5.51
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.67
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

(5Z)-3-(1-cyclohexylethyl)-5-[(3,5-dibromophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 87274849
(5Z)-3-(1-cyclohexylethyl)-5-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 87348790
methyl 2-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 12064283
3,4-dimethoxy-N-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]benzenesulfonamide
CID 19684542
(5E)-3-(cyclohexylmethyl)-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 6979074
3,4-dimethoxy-N-[4-(3-methylbutylamino)phenyl]benzenesulfonamide
CID 112985152
(5E)-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
CID 126031276
3-[4-[(3,4-dimethoxyphenyl)sulfonylamino]phenyl]prop-2-enoic acid
CID 67019607
3,4-dimethoxy-N-[4-(4-methoxypiperidin-1-yl)phenyl]benzenesulfonamide
CID 90595972
N-[4-[(4-fluorophenyl)sulfamoyl]phenyl]-3,4-dimethoxybenzenesulfonamide
CID 2290578
N-(3,5-dimethylphenyl)-3,4-dimethoxybenzenesulfonamide
CID 4828069
3,4-dimethoxy-N-[4-(4-methylanilino)phenyl]benzenesulfonamide
CID 112986058

Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-(1-cyclohexylethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]-3,4-dimethoxybenzenesulfonamide?
The IUPAC name of N-[4-[[3-(1-cyclohexylethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]-3,4-dimethoxybenzenesulfonamide (CID 173061880) is N-[4-[[3-(1-cyclohexylethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]-3,4-dimethoxybenzenesulfonamide.
What is the SMILES notation for N-[4-[[3-(1-cyclohexylethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]-3,4-dimethoxybenzenesulfonamide?
The canonical SMILES for N-[4-[[3-(1-cyclohexylethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]-3,4-dimethoxybenzenesulfonamide is COc1ccc(S(=O)(=O)Nc2ccc(C=C3SC(=O)N(C(C)C4CCCCC4)C3=O)cc2)cc1OC.
What is the InChIKey of N-[4-[[3-(1-cyclohexylethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]-3,4-dimethoxybenzenesulfonamide?
The InChIKey is KICNKHHQUFOPOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O6S2/c1-17(19-7-5-4-6-8-19)28-25(29)24(35-26(28)30)15-18-9-11-20(12-10-18)27-36(31,32)21-13-14-22(33-2)23(16-21)34-3/h9-17,19,27H,4-8H2,1-3H3.
What are the key properties of N-[4-[[3-(1-cyclohexylethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]-3,4-dimethoxybenzenesulfonamide?
N-[4-[[3-(1-cyclohexylethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]-3,4-dimethoxybenzenesulfonamide has a molecular weight of 530.67 g/mol, XLogP of 5.51, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-(1-cyclohexylethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]-3,4-dimethoxybenzenesulfonamide is sourced from PubChem (CID 173061880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).