4-chloro-3-(1,3-thiazol-2-ylmethylsulfonyl)aniline

C10H9ClN2O2S2 — CID 81201759

IUPAC4-chloro-3-(1,3-thiazol-2-ylmethylsulfonyl)aniline
SMILESNc1ccc(Cl)c(S(=O)(=O)Cc2nccs2)c1
InChIInChI=1S/C10H9ClN2O2S2/c11-8-2-1-7(12)5-9(8)17(14,15)6-10-13-3-4-16-10/h1-5H,6,12H2
InChIKeyWEXLZIRWHJAMEX-UHFFFAOYSA-N
MW288.78 g/mol
LogP2.35
Rot. Bonds3

About 4-chloro-3-(1,3-thiazol-2-ylmethylsulfonyl)aniline

4-chloro-3-(1,3-thiazol-2-ylmethylsulfonyl)aniline (PubChem CID 81201759) has the molecular formula C10H9ClN2O2S2 and a molecular weight of 288.78 g/mol. Its IUPAC name is 4-chloro-3-(1,3-thiazol-2-ylmethylsulfonyl)aniline.

Molecular Properties

Compound Name4-chloro-3-(1,3-thiazol-2-ylmethylsulfonyl)aniline
PubChem CID81201759
Molecular FormulaC10H9ClN2O2S2
Molecular Weight288.78 g/mol
Exact Mass287.98
IUPAC Name4-chloro-3-(1,3-thiazol-2-ylmethylsulfonyl)aniline
SMILESNc1ccc(Cl)c(S(=O)(=O)Cc2nccs2)c1
InChIInChI=1S/C10H9ClN2O2S2/c11-8-2-1-7(12)5-9(8)17(14,15)6-10-13-3-4-16-10/h1-5H,6,12H2
InChIKeyWEXLZIRWHJAMEX-UHFFFAOYSA-N
XLogP2.35
TPSA73.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.78
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-chloro-3-(thiophen-3-ylmethylsulfonyl)aniline
CID 81202226
3-chloro-2-(1,3-thiazol-2-ylmethylsulfonyl)aniline
CID 81182195
5-amino-2-bromo-N-[2-(1,3-thiazol-2-yl)ethyl]benzenesulfonamide
CID 65206505
4-chloro-3-(2-ethylbutylsulfonyl)aniline
CID 82935838
4-chloro-3-(2-cyclopentylethylsulfonyl)aniline
CID 114192907
3-[(3,4-dichlorophenyl)methylsulfonyl]-4-methylaniline
CID 81190952
5-amino-2-chlorobenzenesulfonyl fluoride
CID 54277891
4-chloro-3-(3-ethoxypropylsulfonyl)aniline
CID 81200920
1-(5-amino-2-chlorophenyl)sulfonylpiperidin-4-amine
CID 164885281
sodium 5-amino-2-chlorobenzenesulfonate
CID 102504052
calcium bis(5-amino-2-chlorobenzenesulfonate)
CID 102504051
(4R)-N-[2-chloro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-4-methylpyrrolidin-3-amine
CID 162005295

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(1,3-thiazol-2-ylmethylsulfonyl)aniline?
The IUPAC name of 4-chloro-3-(1,3-thiazol-2-ylmethylsulfonyl)aniline (CID 81201759) is 4-chloro-3-(1,3-thiazol-2-ylmethylsulfonyl)aniline.
What is the SMILES notation for 4-chloro-3-(1,3-thiazol-2-ylmethylsulfonyl)aniline?
The canonical SMILES for 4-chloro-3-(1,3-thiazol-2-ylmethylsulfonyl)aniline is Nc1ccc(Cl)c(S(=O)(=O)Cc2nccs2)c1.
What is the InChIKey of 4-chloro-3-(1,3-thiazol-2-ylmethylsulfonyl)aniline?
The InChIKey is WEXLZIRWHJAMEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN2O2S2/c11-8-2-1-7(12)5-9(8)17(14,15)6-10-13-3-4-16-10/h1-5H,6,12H2.
What are the key properties of 4-chloro-3-(1,3-thiazol-2-ylmethylsulfonyl)aniline?
4-chloro-3-(1,3-thiazol-2-ylmethylsulfonyl)aniline has a molecular weight of 288.78 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(1,3-thiazol-2-ylmethylsulfonyl)aniline is sourced from PubChem (CID 81201759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).