N-[(4-fluorophenyl)methyl]-2-methyl-5-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide

C17H17FN2O5S2 — CID 20995937

IUPACN-[(4-fluorophenyl)methyl]-2-methyl-5-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
SMILESCc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)NCc1ccc(F)cc1
InChIInChI=1S/C17H17FN2O5S2/c1-12-2-7-15(20-17(21)8-9-26(20,22)23)10-16(12)27(24,25)19-11-13-3-5-14(18)6-4-13/h2-7,10,19H,8-9,11H2,1H3
InChIKeyODCDUNUHHBRIED-UHFFFAOYSA-N
MW412.46 g/mol
LogP1.68
Rot. Bonds5

About N-[(4-fluorophenyl)methyl]-2-methyl-5-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide

N-[(4-fluorophenyl)methyl]-2-methyl-5-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide (PubChem CID 20995937) has the molecular formula C17H17FN2O5S2 and a molecular weight of 412.46 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-2-methyl-5-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-2-methyl-5-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
PubChem CID20995937
Molecular FormulaC17H17FN2O5S2
Molecular Weight412.46 g/mol
Exact Mass412.06
IUPAC NameN-[(4-fluorophenyl)methyl]-2-methyl-5-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
SMILESCc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)NCc1ccc(F)cc1
InChIInChI=1S/C17H17FN2O5S2/c1-12-2-7-15(20-17(21)8-9-26(20,22)23)10-16(12)27(24,25)19-11-13-3-5-14(18)6-4-13/h2-7,10,19H,8-9,11H2,1H3
InChIKeyODCDUNUHHBRIED-UHFFFAOYSA-N
XLogP1.68
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.46
LogP ≤ 51.68
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-[(4-methoxyphenyl)methyl]-2-methyl-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 20995582
N-(2-hydroxy-2-methylpropyl)-2-methyl-5-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 110306774
2-methyl-N-[(3-methylphenyl)methyl]-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 20995574
N-[(2S)-butan-2-yl]-2-methyl-5-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 42342558
N-[2-(4-chlorophenyl)ethyl]-2-methyl-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 21004681
N-(2-ethylphenyl)-2-methyl-5-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 20995978
N-(2-hydroxy-2-methylpropyl)-2-methyl-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 110306768
2-ethoxy-N-(4-fluorophenyl)-5-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 21005695
N-[4-[[2-methyl-5-(1,1,3-trioxo-1,2-thiazolidin-2-yl)phenyl]sulfonylamino]phenyl]acetamide
CID 20996020
2-methyl-N-(5-methyl-1,2-oxazol-3-yl)-5-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 22695075
5-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-N-[(4-fluorophenyl)methyl]-2-methoxybenzenesulfonamide
CID 21005552

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-2-methyl-5-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-2-methyl-5-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide (CID 20995937) is N-[(4-fluorophenyl)methyl]-2-methyl-5-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-2-methyl-5-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-2-methyl-5-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide is Cc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)NCc1ccc(F)cc1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-2-methyl-5-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide?
The InChIKey is ODCDUNUHHBRIED-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O5S2/c1-12-2-7-15(20-17(21)8-9-26(20,22)23)10-16(12)27(24,25)19-11-13-3-5-14(18)6-4-13/h2-7,10,19H,8-9,11H2,1H3.
What are the key properties of N-[(4-fluorophenyl)methyl]-2-methyl-5-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide?
N-[(4-fluorophenyl)methyl]-2-methyl-5-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide has a molecular weight of 412.46 g/mol, XLogP of 1.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-2-methyl-5-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide is sourced from PubChem (CID 20995937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).