4-chloro-3-(thiophen-3-ylmethylsulfonyl)aniline

C11H10ClNO2S2 — CID 81202226

IUPAC4-chloro-3-(thiophen-3-ylmethylsulfonyl)aniline
SMILESNc1ccc(Cl)c(S(=O)(=O)Cc2ccsc2)c1
InChIInChI=1S/C11H10ClNO2S2/c12-10-2-1-9(13)5-11(10)17(14,15)7-8-3-4-16-6-8/h1-6H,7,13H2
InChIKeyZEVGYCGSKGHAGL-UHFFFAOYSA-N
MW287.79 g/mol
LogP2.96
Rot. Bonds3

About 4-chloro-3-(thiophen-3-ylmethylsulfonyl)aniline

4-chloro-3-(thiophen-3-ylmethylsulfonyl)aniline (PubChem CID 81202226) has the molecular formula C11H10ClNO2S2 and a molecular weight of 287.79 g/mol. Its IUPAC name is 4-chloro-3-(thiophen-3-ylmethylsulfonyl)aniline.

Molecular Properties

Compound Name4-chloro-3-(thiophen-3-ylmethylsulfonyl)aniline
PubChem CID81202226
Molecular FormulaC11H10ClNO2S2
Molecular Weight287.79 g/mol
Exact Mass286.98
IUPAC Name4-chloro-3-(thiophen-3-ylmethylsulfonyl)aniline
SMILESNc1ccc(Cl)c(S(=O)(=O)Cc2ccsc2)c1
InChIInChI=1S/C11H10ClNO2S2/c12-10-2-1-9(13)5-11(10)17(14,15)7-8-3-4-16-6-8/h1-6H,7,13H2
InChIKeyZEVGYCGSKGHAGL-UHFFFAOYSA-N
XLogP2.96
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.79
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(thiophen-3-ylmethylsulfonyl)aniline
CID 61368603
4-chloro-3-(1,3-thiazol-2-ylmethylsulfonyl)aniline
CID 81201759
3,5-difluoro-4-(thiophen-3-ylmethylsulfonyl)aniline
CID 61367469
4-amino-2-chloro-N-methyl-N-(thiophen-3-ylmethyl)benzenesulfonamide
CID 43527986
3-[(3,4-dichlorophenyl)methylsulfonyl]-4-methylaniline
CID 81190952
3-methyl-4-(2-thiophen-3-ylethylsulfonyl)aniline
CID 81192139
5-chloro-2-methyl-3-(thiophen-3-ylmethylsulfonyl)benzoic acid
CID 82890697
4-chloro-3-(2-ethylbutylsulfonyl)aniline
CID 82935838
4-chloro-3-(2-cyclopentylethylsulfonyl)aniline
CID 114192907
5-amino-2-chlorobenzenesulfonyl fluoride
CID 54277891
3-(benzenesulfonylmethyl)thiophene
CID 14632150
3-chloro-4-[(4-fluorophenyl)methylsulfonyl]aniline
CID 81182049

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(thiophen-3-ylmethylsulfonyl)aniline?
The IUPAC name of 4-chloro-3-(thiophen-3-ylmethylsulfonyl)aniline (CID 81202226) is 4-chloro-3-(thiophen-3-ylmethylsulfonyl)aniline.
What is the SMILES notation for 4-chloro-3-(thiophen-3-ylmethylsulfonyl)aniline?
The canonical SMILES for 4-chloro-3-(thiophen-3-ylmethylsulfonyl)aniline is Nc1ccc(Cl)c(S(=O)(=O)Cc2ccsc2)c1.
What is the InChIKey of 4-chloro-3-(thiophen-3-ylmethylsulfonyl)aniline?
The InChIKey is ZEVGYCGSKGHAGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO2S2/c12-10-2-1-9(13)5-11(10)17(14,15)7-8-3-4-16-6-8/h1-6H,7,13H2.
What are the key properties of 4-chloro-3-(thiophen-3-ylmethylsulfonyl)aniline?
4-chloro-3-(thiophen-3-ylmethylsulfonyl)aniline has a molecular weight of 287.79 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(thiophen-3-ylmethylsulfonyl)aniline is sourced from PubChem (CID 81202226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).