3-chloro-4-[2-(dimethylamino)ethoxy]-N-[4-(2-ethyl-2-hydroxybutyl)-1,3-thiazol-2-yl]benzenesulfonamide

C19H28ClN3O4S2 — CID 87756691

IUPAC3-chloro-4-[2-(dimethylamino)ethoxy]-N-[4-(2-ethyl-2-hydroxybutyl)-1,3-thiazol-2-yl]benzenesulfonamide
SMILESCCC(O)(CC)Cc1csc(NS(=O)(=O)c2ccc(OCCN(C)C)c(Cl)c2)n1
InChIInChI=1S/C19H28ClN3O4S2/c1-5-19(24,6-2)12-14-13-28-18(21-14)22-29(25,26)15-7-8-17(16(20)11-15)27-10-9-23(3)4/h7-8,11,13,24H,5-6,9-10,12H2,1-4H3,(H,21,22)
InChIKeyCPIHTKBKMBJTNQ-UHFFFAOYSA-N
MW462.04 g/mol
LogP3.63
Rot. Bonds11

About 3-chloro-4-[2-(dimethylamino)ethoxy]-N-[4-(2-ethyl-2-hydroxybutyl)-1,3-thiazol-2-yl]benzenesulfonamide

3-chloro-4-[2-(dimethylamino)ethoxy]-N-[4-(2-ethyl-2-hydroxybutyl)-1,3-thiazol-2-yl]benzenesulfonamide (PubChem CID 87756691) has the molecular formula C19H28ClN3O4S2 and a molecular weight of 462.04 g/mol. Its IUPAC name is 3-chloro-4-[2-(dimethylamino)ethoxy]-N-[4-(2-ethyl-2-hydroxybutyl)-1,3-thiazol-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-[2-(dimethylamino)ethoxy]-N-[4-(2-ethyl-2-hydroxybutyl)-1,3-thiazol-2-yl]benzenesulfonamide
PubChem CID87756691
Molecular FormulaC19H28ClN3O4S2
Molecular Weight462.04 g/mol
Exact Mass461.12
IUPAC Name3-chloro-4-[2-(dimethylamino)ethoxy]-N-[4-(2-ethyl-2-hydroxybutyl)-1,3-thiazol-2-yl]benzenesulfonamide
SMILESCCC(O)(CC)Cc1csc(NS(=O)(=O)c2ccc(OCCN(C)C)c(Cl)c2)n1
InChIInChI=1S/C19H28ClN3O4S2/c1-5-19(24,6-2)12-14-13-28-18(21-14)22-29(25,26)15-7-8-17(16(20)11-15)27-10-9-23(3)4/h7-8,11,13,24H,5-6,9-10,12H2,1-4H3,(H,21,22)
InChIKeyCPIHTKBKMBJTNQ-UHFFFAOYSA-N
XLogP3.63
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.04
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[2-(dimethylamino)ethoxy]-N-[4-(2-ethyl-2-hydroxybutyl)-1,3-thiazol-2-yl]benzenesulfonamide?
The IUPAC name of 3-chloro-4-[2-(dimethylamino)ethoxy]-N-[4-(2-ethyl-2-hydroxybutyl)-1,3-thiazol-2-yl]benzenesulfonamide (CID 87756691) is 3-chloro-4-[2-(dimethylamino)ethoxy]-N-[4-(2-ethyl-2-hydroxybutyl)-1,3-thiazol-2-yl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-[2-(dimethylamino)ethoxy]-N-[4-(2-ethyl-2-hydroxybutyl)-1,3-thiazol-2-yl]benzenesulfonamide?
The canonical SMILES for 3-chloro-4-[2-(dimethylamino)ethoxy]-N-[4-(2-ethyl-2-hydroxybutyl)-1,3-thiazol-2-yl]benzenesulfonamide is CCC(O)(CC)Cc1csc(NS(=O)(=O)c2ccc(OCCN(C)C)c(Cl)c2)n1.
What is the InChIKey of 3-chloro-4-[2-(dimethylamino)ethoxy]-N-[4-(2-ethyl-2-hydroxybutyl)-1,3-thiazol-2-yl]benzenesulfonamide?
The InChIKey is CPIHTKBKMBJTNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28ClN3O4S2/c1-5-19(24,6-2)12-14-13-28-18(21-14)22-29(25,26)15-7-8-17(16(20)11-15)27-10-9-23(3)4/h7-8,11,13,24H,5-6,9-10,12H2,1-4H3,(H,21,22).
What are the key properties of 3-chloro-4-[2-(dimethylamino)ethoxy]-N-[4-(2-ethyl-2-hydroxybutyl)-1,3-thiazol-2-yl]benzenesulfonamide?
3-chloro-4-[2-(dimethylamino)ethoxy]-N-[4-(2-ethyl-2-hydroxybutyl)-1,3-thiazol-2-yl]benzenesulfonamide has a molecular weight of 462.04 g/mol, XLogP of 3.63, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[2-(dimethylamino)ethoxy]-N-[4-(2-ethyl-2-hydroxybutyl)-1,3-thiazol-2-yl]benzenesulfonamide is sourced from PubChem (CID 87756691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).