2-[benzyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]ethanesulfonamide

C22H25Cl2N3O2S2 — CID 156849029

IUPAC2-[benzyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]ethanesulfonamide
SMILESCC(C)Cc1sc(N(CCS(N)(=O)=O)Cc2ccccc2)nc1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H25Cl2N3O2S2/c1-15(2)12-20-21(17-8-9-18(23)19(24)13-17)26-22(30-20)27(10-11-31(25,28)29)14-16-6-4-3-5-7-16/h3-9,13,15H,10-12,14H2,1-2H3,(H2,25,28,29)
InChIKeyZGJGARDHSKCIPP-UHFFFAOYSA-N
MW498.50 g/mol
LogP5.61
Rot. Bonds9

About 2-[benzyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]ethanesulfonamide

2-[benzyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]ethanesulfonamide (PubChem CID 156849029) has the molecular formula C22H25Cl2N3O2S2 and a molecular weight of 498.50 g/mol. Its IUPAC name is 2-[benzyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]ethanesulfonamide.

Molecular Properties

Compound Name2-[benzyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]ethanesulfonamide
PubChem CID156849029
Molecular FormulaC22H25Cl2N3O2S2
Molecular Weight498.50 g/mol
Exact Mass497.08
IUPAC Name2-[benzyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]ethanesulfonamide
SMILESCC(C)Cc1sc(N(CCS(N)(=O)=O)Cc2ccccc2)nc1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H25Cl2N3O2S2/c1-15(2)12-20-21(17-8-9-18(23)19(24)13-17)26-22(30-20)27(10-11-31(25,28)29)14-16-6-4-3-5-7-16/h3-9,13,15H,10-12,14H2,1-2H3,(H2,25,28,29)
InChIKeyZGJGARDHSKCIPP-UHFFFAOYSA-N
XLogP5.61
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.50
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[benzyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanamide
CID 156850133
tert-butyl N-[2-[2-[benzyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]ethylsulfonylamino]-2-oxoethyl]carbamate
CID 156849462
3-[benzyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-N-(2-hydroxyethyl)propanamide;ethane
CID 156849691
N-(2-aminoethylsulfanyl)-3-[benzyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanamide
CID 156850000
3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-(3-phenylpropyl)amino]propanoic acid
CID 166023324
3-[benzyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanamide;3-[benzyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanenitrile;3-[benzyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanimidamide;phosphoryl trichloride
CID 167592044
tert-butyl N-[2-[benzyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]ethyliminomethyl]carbamate;tert-butyl N-methylcarbamate
CID 156849602
3-[[4-(3-chloro-4-methylphenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-[(2-hydroxyphenyl)methyl]amino]propanoic acid
CID 156849565
3-[benzyl-[4-[4-(4-fluorophenyl)phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanoic acid
CID 156849398
3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-[4-(dimethylamino)butyl]amino]propanoic acid
CID 166023459
3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-[3-(dimethylamino)propyl]amino]propanoic acid
CID 166023307
methyl 2-[[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-propylamino]methyl]-3-methylbutanoate
CID 156850152

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]ethanesulfonamide?
The IUPAC name of 2-[benzyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]ethanesulfonamide (CID 156849029) is 2-[benzyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]ethanesulfonamide.
What is the SMILES notation for 2-[benzyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]ethanesulfonamide?
The canonical SMILES for 2-[benzyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]ethanesulfonamide is CC(C)Cc1sc(N(CCS(N)(=O)=O)Cc2ccccc2)nc1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-[benzyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]ethanesulfonamide?
The InChIKey is ZGJGARDHSKCIPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25Cl2N3O2S2/c1-15(2)12-20-21(17-8-9-18(23)19(24)13-17)26-22(30-20)27(10-11-31(25,28)29)14-16-6-4-3-5-7-16/h3-9,13,15H,10-12,14H2,1-2H3,(H2,25,28,29).
What are the key properties of 2-[benzyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]ethanesulfonamide?
2-[benzyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]ethanesulfonamide has a molecular weight of 498.50 g/mol, XLogP of 5.61, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]ethanesulfonamide is sourced from PubChem (CID 156849029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).