N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-4-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide

C22H29N3O5S2 — CID 21005061

IUPACN-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-4-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
SMILESCc1ccc(C(CNS(=O)(=O)c2ccc(N3C(=O)C(C)(C)CS3(=O)=O)cc2)N(C)C)cc1
InChIInChI=1S/C22H29N3O5S2/c1-16-6-8-17(9-7-16)20(24(4)5)14-23-32(29,30)19-12-10-18(11-13-19)25-21(26)22(2,3)15-31(25,27)28/h6-13,20,23H,14-15H2,1-5H3
InChIKeyKJYCZHVLTFPTMM-UHFFFAOYSA-N
MW479.62 g/mol
LogP2.28
Rot. Bonds7

About N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-4-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide

N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-4-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide (PubChem CID 21005061) has the molecular formula C22H29N3O5S2 and a molecular weight of 479.62 g/mol. Its IUPAC name is N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-4-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-4-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
PubChem CID21005061
Molecular FormulaC22H29N3O5S2
Molecular Weight479.62 g/mol
Exact Mass479.15
IUPAC NameN-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-4-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
SMILESCc1ccc(C(CNS(=O)(=O)c2ccc(N3C(=O)C(C)(C)CS3(=O)=O)cc2)N(C)C)cc1
InChIInChI=1S/C22H29N3O5S2/c1-16-6-8-17(9-7-16)20(24(4)5)14-23-32(29,30)19-12-10-18(11-13-19)25-21(26)22(2,3)15-31(25,27)28/h6-13,20,23H,14-15H2,1-5H3
InChIKeyKJYCZHVLTFPTMM-UHFFFAOYSA-N
XLogP2.28
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.62
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-4-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide?
The IUPAC name of N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-4-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide (CID 21005061) is N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-4-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide.
What is the SMILES notation for N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-4-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide?
The canonical SMILES for N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-4-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide is Cc1ccc(C(CNS(=O)(=O)c2ccc(N3C(=O)C(C)(C)CS3(=O)=O)cc2)N(C)C)cc1.
What is the InChIKey of N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-4-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide?
The InChIKey is KJYCZHVLTFPTMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O5S2/c1-16-6-8-17(9-7-16)20(24(4)5)14-23-32(29,30)19-12-10-18(11-13-19)25-21(26)22(2,3)15-31(25,27)28/h6-13,20,23H,14-15H2,1-5H3.
What are the key properties of N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-4-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide?
N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-4-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide has a molecular weight of 479.62 g/mol, XLogP of 2.28, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-4-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide is sourced from PubChem (CID 21005061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).