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

C22H29N3O6S2 — CID 21005233

IUPACN-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methyl-4-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
SMILESCOc1ccc(C(CNS(=O)(=O)c2ccc(N3C(=O)C(C)CS3(=O)=O)cc2C)N(C)C)cc1
InChIInChI=1S/C22H29N3O6S2/c1-15-12-18(25-22(26)16(2)14-32(25,27)28)8-11-21(15)33(29,30)23-13-20(24(3)4)17-6-9-19(31-5)10-7-17/h6-12,16,20,23H,13-14H2,1-5H3
InChIKeyPTLUZYGBRLHXOQ-UHFFFAOYSA-N
MW495.62 g/mol
LogP1.90
Rot. Bonds8

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

N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methyl-4-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide (PubChem CID 21005233) has the molecular formula C22H29N3O6S2 and a molecular weight of 495.62 g/mol. Its IUPAC name is N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methyl-4-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methyl-4-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
PubChem CID21005233
Molecular FormulaC22H29N3O6S2
Molecular Weight495.62 g/mol
Exact Mass495.15
IUPAC NameN-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methyl-4-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
SMILESCOc1ccc(C(CNS(=O)(=O)c2ccc(N3C(=O)C(C)CS3(=O)=O)cc2C)N(C)C)cc1
InChIInChI=1S/C22H29N3O6S2/c1-15-12-18(25-22(26)16(2)14-32(25,27)28)8-11-21(15)33(29,30)23-13-20(24(3)4)17-6-9-19(31-5)10-7-17/h6-12,16,20,23H,13-14H2,1-5H3
InChIKeyPTLUZYGBRLHXOQ-UHFFFAOYSA-N
XLogP1.90
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.62
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methyl-4-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide?
The IUPAC name of N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methyl-4-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide (CID 21005233) is N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methyl-4-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide.
What is the SMILES notation for N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methyl-4-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide?
The canonical SMILES for N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methyl-4-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide is COc1ccc(C(CNS(=O)(=O)c2ccc(N3C(=O)C(C)CS3(=O)=O)cc2C)N(C)C)cc1.
What is the InChIKey of N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methyl-4-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide?
The InChIKey is PTLUZYGBRLHXOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O6S2/c1-15-12-18(25-22(26)16(2)14-32(25,27)28)8-11-21(15)33(29,30)23-13-20(24(3)4)17-6-9-19(31-5)10-7-17/h6-12,16,20,23H,13-14H2,1-5H3.
What are the key properties of N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methyl-4-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide?
N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methyl-4-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide has a molecular weight of 495.62 g/mol, XLogP of 1.90, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methyl-4-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide is sourced from PubChem (CID 21005233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).