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

C24H25N3O6S2 — CID 87274874

IUPACN-[4-[(Z)-[3-(1-cyclohexylethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]-4-nitrobenzenesulfonamide
SMILESCC(C1CCCCC1)N1C(=O)S/C(=C\c2ccc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc2)C1=O
InChIInChI=1S/C24H25N3O6S2/c1-16(18-5-3-2-4-6-18)26-23(28)22(34-24(26)29)15-17-7-9-19(10-8-17)25-35(32,33)21-13-11-20(12-14-21)27(30)31/h7-16,18,25H,2-6H2,1H3/b22-15-
InChIKeyFVKDQJQJSDSFTE-JCMHNJIXSA-N
MW515.61 g/mol
LogP5.40
Rot. Bonds7

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

N-[4-[(Z)-[3-(1-cyclohexylethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]-4-nitrobenzenesulfonamide (PubChem CID 87274874) has the molecular formula C24H25N3O6S2 and a molecular weight of 515.61 g/mol. Its IUPAC name is N-[4-[(Z)-[3-(1-cyclohexylethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[(Z)-[3-(1-cyclohexylethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]-4-nitrobenzenesulfonamide
PubChem CID87274874
Molecular FormulaC24H25N3O6S2
Molecular Weight515.61 g/mol
Exact Mass515.12
IUPAC NameN-[4-[(Z)-[3-(1-cyclohexylethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]-4-nitrobenzenesulfonamide
SMILESCC(C1CCCCC1)N1C(=O)S/C(=C\c2ccc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc2)C1=O
InChIInChI=1S/C24H25N3O6S2/c1-16(18-5-3-2-4-6-18)26-23(28)22(34-24(26)29)15-17-7-9-19(10-8-17)25-35(32,33)21-13-11-20(12-14-21)27(30)31/h7-16,18,25H,2-6H2,1H3/b22-15-
InChIKeyFVKDQJQJSDSFTE-JCMHNJIXSA-N
XLogP5.40
TPSA126.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.61
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(Z)-[3-(1-cyclohexylethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]-4-nitrobenzenesulfonamide?
The IUPAC name of N-[4-[(Z)-[3-(1-cyclohexylethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]-4-nitrobenzenesulfonamide (CID 87274874) is N-[4-[(Z)-[3-(1-cyclohexylethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[4-[(Z)-[3-(1-cyclohexylethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[4-[(Z)-[3-(1-cyclohexylethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]-4-nitrobenzenesulfonamide is CC(C1CCCCC1)N1C(=O)S/C(=C\c2ccc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc2)C1=O.
What is the InChIKey of N-[4-[(Z)-[3-(1-cyclohexylethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]-4-nitrobenzenesulfonamide?
The InChIKey is FVKDQJQJSDSFTE-JCMHNJIXSA-N. The full InChI is InChI=1S/C24H25N3O6S2/c1-16(18-5-3-2-4-6-18)26-23(28)22(34-24(26)29)15-17-7-9-19(10-8-17)25-35(32,33)21-13-11-20(12-14-21)27(30)31/h7-16,18,25H,2-6H2,1H3/b22-15-.
What are the key properties of N-[4-[(Z)-[3-(1-cyclohexylethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]-4-nitrobenzenesulfonamide?
N-[4-[(Z)-[3-(1-cyclohexylethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]-4-nitrobenzenesulfonamide has a molecular weight of 515.61 g/mol, XLogP of 5.40, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(Z)-[3-(1-cyclohexylethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]-4-nitrobenzenesulfonamide is sourced from PubChem (CID 87274874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).