N-[2-(4-chlorophenyl)ethyl]-2-methyl-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide

C18H19ClN2O5S2 — CID 21004681

IUPACN-[2-(4-chlorophenyl)ethyl]-2-methyl-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
SMILESCc1cc(N2C(=O)CCS2(=O)=O)ccc1S(=O)(=O)NCCc1ccc(Cl)cc1
InChIInChI=1S/C18H19ClN2O5S2/c1-13-12-16(21-18(22)9-11-27(21,23)24)6-7-17(13)28(25,26)20-10-8-14-2-4-15(19)5-3-14/h2-7,12,20H,8-11H2,1H3
InChIKeyOKWKISKUASRRTI-UHFFFAOYSA-N
MW442.95 g/mol
LogP2.24
Rot. Bonds6

About N-[2-(4-chlorophenyl)ethyl]-2-methyl-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide

N-[2-(4-chlorophenyl)ethyl]-2-methyl-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide (PubChem CID 21004681) has the molecular formula C18H19ClN2O5S2 and a molecular weight of 442.95 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-2-methyl-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)ethyl]-2-methyl-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
PubChem CID21004681
Molecular FormulaC18H19ClN2O5S2
Molecular Weight442.95 g/mol
Exact Mass442.04
IUPAC NameN-[2-(4-chlorophenyl)ethyl]-2-methyl-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
SMILESCc1cc(N2C(=O)CCS2(=O)=O)ccc1S(=O)(=O)NCCc1ccc(Cl)cc1
InChIInChI=1S/C18H19ClN2O5S2/c1-13-12-16(21-18(22)9-11-27(21,23)24)6-7-17(13)28(25,26)20-10-8-14-2-4-15(19)5-3-14/h2-7,12,20H,8-11H2,1H3
InChIKeyOKWKISKUASRRTI-UHFFFAOYSA-N
XLogP2.24
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.95
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(4-fluorophenyl)ethyl]-2-methyl-5-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 20995949
N-(5-chloro-2-methylphenyl)-2-methyl-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 22694341
N-(2-hydroxy-2-methylpropyl)-2-methyl-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 110306768
N-[(4-methoxyphenyl)methyl]-2-methyl-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 20995582
2-methyl-N-[(3-methylphenyl)methyl]-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 20995574
2-methyl-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonyl chloride
CID 16641363
N-[(4-fluorophenyl)methyl]-2-methyl-5-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 20995937
N-[2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]-2-methyl-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 21004768
N-(2-fluorophenyl)-2-methyl-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 22694548
N-[2-(4-fluorophenyl)ethyl]-2-methyl-4-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 21005105
4-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-N-[2-(4-fluorophenyl)ethyl]-2-methylbenzenesulfonamide
CID 21005286
N-(2-hydroxy-2-methylpropyl)-2-methyl-5-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 110306774

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)ethyl]-2-methyl-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide?
The IUPAC name of N-[2-(4-chlorophenyl)ethyl]-2-methyl-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide (CID 21004681) is N-[2-(4-chlorophenyl)ethyl]-2-methyl-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)ethyl]-2-methyl-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide?
The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]-2-methyl-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide is Cc1cc(N2C(=O)CCS2(=O)=O)ccc1S(=O)(=O)NCCc1ccc(Cl)cc1.
What is the InChIKey of N-[2-(4-chlorophenyl)ethyl]-2-methyl-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide?
The InChIKey is OKWKISKUASRRTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O5S2/c1-13-12-16(21-18(22)9-11-27(21,23)24)6-7-17(13)28(25,26)20-10-8-14-2-4-15(19)5-3-14/h2-7,12,20H,8-11H2,1H3.
What are the key properties of N-[2-(4-chlorophenyl)ethyl]-2-methyl-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide?
N-[2-(4-chlorophenyl)ethyl]-2-methyl-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide has a molecular weight of 442.95 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)ethyl]-2-methyl-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide is sourced from PubChem (CID 21004681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).