N-methyl-4-[(4S)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]-N-(2-pyridin-4-ylethyl)benzenesulfonamide

C18H21N3O5S2 — CID 42228000

IUPACN-methyl-4-[(4S)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]-N-(2-pyridin-4-ylethyl)benzenesulfonamide
SMILESC[C@@H]1CS(=O)(=O)N(c2ccc(S(=O)(=O)N(C)CCc3ccncc3)cc2)C1=O
InChIInChI=1S/C18H21N3O5S2/c1-14-13-27(23,24)21(18(14)22)16-3-5-17(6-4-16)28(25,26)20(2)12-9-15-7-10-19-11-8-15/h3-8,10-11,14H,9,12-13H2,1-2H3/t14-/m1/s1
InChIKeyZRKAKYHOSZUPDZ-CQSZACIVSA-N
MW423.52 g/mol
LogP1.26
Rot. Bonds6

About N-methyl-4-[(4S)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]-N-(2-pyridin-4-ylethyl)benzenesulfonamide

N-methyl-4-[(4S)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]-N-(2-pyridin-4-ylethyl)benzenesulfonamide (PubChem CID 42228000) has the molecular formula C18H21N3O5S2 and a molecular weight of 423.52 g/mol. Its IUPAC name is N-methyl-4-[(4S)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]-N-(2-pyridin-4-ylethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-methyl-4-[(4S)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]-N-(2-pyridin-4-ylethyl)benzenesulfonamide
PubChem CID42228000
Molecular FormulaC18H21N3O5S2
Molecular Weight423.52 g/mol
Exact Mass423.09
IUPAC NameN-methyl-4-[(4S)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]-N-(2-pyridin-4-ylethyl)benzenesulfonamide
SMILESC[C@@H]1CS(=O)(=O)N(c2ccc(S(=O)(=O)N(C)CCc3ccncc3)cc2)C1=O
InChIInChI=1S/C18H21N3O5S2/c1-14-13-27(23,24)21(18(14)22)16-3-5-17(6-4-16)28(25,26)20(2)12-9-15-7-10-19-11-8-15/h3-8,10-11,14H,9,12-13H2,1-2H3/t14-/m1/s1
InChIKeyZRKAKYHOSZUPDZ-CQSZACIVSA-N
XLogP1.26
TPSA104.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[(4S)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]-N-(2-pyridin-4-ylethyl)benzenesulfonamide?
The IUPAC name of N-methyl-4-[(4S)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]-N-(2-pyridin-4-ylethyl)benzenesulfonamide (CID 42228000) is N-methyl-4-[(4S)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]-N-(2-pyridin-4-ylethyl)benzenesulfonamide.
What is the SMILES notation for N-methyl-4-[(4S)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]-N-(2-pyridin-4-ylethyl)benzenesulfonamide?
The canonical SMILES for N-methyl-4-[(4S)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]-N-(2-pyridin-4-ylethyl)benzenesulfonamide is C[C@@H]1CS(=O)(=O)N(c2ccc(S(=O)(=O)N(C)CCc3ccncc3)cc2)C1=O.
What is the InChIKey of N-methyl-4-[(4S)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]-N-(2-pyridin-4-ylethyl)benzenesulfonamide?
The InChIKey is ZRKAKYHOSZUPDZ-CQSZACIVSA-N. The full InChI is InChI=1S/C18H21N3O5S2/c1-14-13-27(23,24)21(18(14)22)16-3-5-17(6-4-16)28(25,26)20(2)12-9-15-7-10-19-11-8-15/h3-8,10-11,14H,9,12-13H2,1-2H3/t14-/m1/s1.
What are the key properties of N-methyl-4-[(4S)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]-N-(2-pyridin-4-ylethyl)benzenesulfonamide?
N-methyl-4-[(4S)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]-N-(2-pyridin-4-ylethyl)benzenesulfonamide has a molecular weight of 423.52 g/mol, XLogP of 1.26, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[(4S)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]-N-(2-pyridin-4-ylethyl)benzenesulfonamide is sourced from PubChem (CID 42228000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).