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

C24H26N2O4S2 — CID 87275163

IUPACN-[4-[[3-(1-cyclohexylethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]benzenesulfonamide
SMILESCC(C1CCCCC1)N1C(=O)SC(=Cc2ccc(NS(=O)(=O)c3ccccc3)cc2)C1=O
InChIInChI=1S/C24H26N2O4S2/c1-17(19-8-4-2-5-9-19)26-23(27)22(31-24(26)28)16-18-12-14-20(15-13-18)25-32(29,30)21-10-6-3-7-11-21/h3,6-7,10-17,19,25H,2,4-5,8-9H2,1H3
InChIKeyNHYQRAAONHSBIJ-UHFFFAOYSA-N
MW470.62 g/mol
LogP5.49
Rot. Bonds6

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

N-[4-[[3-(1-cyclohexylethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]benzenesulfonamide (PubChem CID 87275163) has the molecular formula C24H26N2O4S2 and a molecular weight of 470.62 g/mol. Its IUPAC name is N-[4-[[3-(1-cyclohexylethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[4-[[3-(1-cyclohexylethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]benzenesulfonamide
PubChem CID87275163
Molecular FormulaC24H26N2O4S2
Molecular Weight470.62 g/mol
Exact Mass470.13
IUPAC NameN-[4-[[3-(1-cyclohexylethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]benzenesulfonamide
SMILESCC(C1CCCCC1)N1C(=O)SC(=Cc2ccc(NS(=O)(=O)c3ccccc3)cc2)C1=O
InChIInChI=1S/C24H26N2O4S2/c1-17(19-8-4-2-5-9-19)26-23(27)22(31-24(26)28)16-18-12-14-20(15-13-18)25-32(29,30)21-10-6-3-7-11-21/h3,6-7,10-17,19,25H,2,4-5,8-9H2,1H3
InChIKeyNHYQRAAONHSBIJ-UHFFFAOYSA-N
XLogP5.49
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.62
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-(1-cyclohexylethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]benzenesulfonamide?
The IUPAC name of N-[4-[[3-(1-cyclohexylethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]benzenesulfonamide (CID 87275163) is N-[4-[[3-(1-cyclohexylethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]benzenesulfonamide.
What is the SMILES notation for N-[4-[[3-(1-cyclohexylethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]benzenesulfonamide?
The canonical SMILES for N-[4-[[3-(1-cyclohexylethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]benzenesulfonamide is CC(C1CCCCC1)N1C(=O)SC(=Cc2ccc(NS(=O)(=O)c3ccccc3)cc2)C1=O.
What is the InChIKey of N-[4-[[3-(1-cyclohexylethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]benzenesulfonamide?
The InChIKey is NHYQRAAONHSBIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O4S2/c1-17(19-8-4-2-5-9-19)26-23(27)22(31-24(26)28)16-18-12-14-20(15-13-18)25-32(29,30)21-10-6-3-7-11-21/h3,6-7,10-17,19,25H,2,4-5,8-9H2,1H3.
What are the key properties of N-[4-[[3-(1-cyclohexylethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]benzenesulfonamide?
N-[4-[[3-(1-cyclohexylethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]benzenesulfonamide has a molecular weight of 470.62 g/mol, XLogP of 5.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 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]benzenesulfonamide is sourced from PubChem (CID 87275163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).