2-chloro-4-(2-thiophen-2-ylethylsulfonyl)aniline

C12H12ClNO2S2 — CID 81202461

IUPAC2-chloro-4-(2-thiophen-2-ylethylsulfonyl)aniline
SMILESNc1ccc(S(=O)(=O)CCc2cccs2)cc1Cl
InChIInChI=1S/C12H12ClNO2S2/c13-11-8-10(3-4-12(11)14)18(15,16)7-5-9-2-1-6-17-9/h1-4,6,8H,5,7,14H2
InChIKeyQLKHVXDSYUBOGI-UHFFFAOYSA-N
MW301.82 g/mol
LogP3.00
Rot. Bonds4

About 2-chloro-4-(2-thiophen-2-ylethylsulfonyl)aniline

2-chloro-4-(2-thiophen-2-ylethylsulfonyl)aniline (PubChem CID 81202461) has the molecular formula C12H12ClNO2S2 and a molecular weight of 301.82 g/mol. Its IUPAC name is 2-chloro-4-(2-thiophen-2-ylethylsulfonyl)aniline.

Molecular Properties

Compound Name2-chloro-4-(2-thiophen-2-ylethylsulfonyl)aniline
PubChem CID81202461
Molecular FormulaC12H12ClNO2S2
Molecular Weight301.82 g/mol
Exact Mass301.00
IUPAC Name2-chloro-4-(2-thiophen-2-ylethylsulfonyl)aniline
SMILESNc1ccc(S(=O)(=O)CCc2cccs2)cc1Cl
InChIInChI=1S/C12H12ClNO2S2/c13-11-8-10(3-4-12(11)14)18(15,16)7-5-9-2-1-6-17-9/h1-4,6,8H,5,7,14H2
InChIKeyQLKHVXDSYUBOGI-UHFFFAOYSA-N
XLogP3.00
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.82
LogP ≤ 53.00
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

2-chloro-4-(2-phenylethylsulfonyl)aniline
CID 81201936
2-chloro-4-(2-methylsulfonylethylsulfonyl)aniline
CID 81202138
2-methyl-5-(2-thiophen-2-ylethylsulfonyl)benzoic acid
CID 63774959
3-(4-amino-3-chlorophenyl)sulfonylpropanenitrile
CID 154164908
2-chloro-4-[3-(dimethylamino)propylsulfonyl]aniline
CID 114526935
3-fluoro-4-(2-thiophen-2-ylethylsulfonyl)aniline
CID 81193158
ethane;2-[4-(2-thiophen-2-ylethylsulfonyl)phenyl]acetic acid
CID 90838558
2-chloro-4-(2-morpholin-4-ylethylsulfonyl)aniline
CID 81202042
N-(4-amino-3-chlorophenyl)-4-thiophen-2-ylbutanamide
CID 82862241
2-chloro-4-[3-(oxolan-2-yl)propylsulfonyl]aniline
CID 81200951
2-chloro-4-N,5-dimethyl-4-N-(thiophen-2-ylmethyl)benzene-1,4-diamine
CID 113334196
2-(4-amino-3-chlorophenyl)sulfonyl-N,N-diethylacetamide
CID 81202146

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(2-thiophen-2-ylethylsulfonyl)aniline?
The IUPAC name of 2-chloro-4-(2-thiophen-2-ylethylsulfonyl)aniline (CID 81202461) is 2-chloro-4-(2-thiophen-2-ylethylsulfonyl)aniline.
What is the SMILES notation for 2-chloro-4-(2-thiophen-2-ylethylsulfonyl)aniline?
The canonical SMILES for 2-chloro-4-(2-thiophen-2-ylethylsulfonyl)aniline is Nc1ccc(S(=O)(=O)CCc2cccs2)cc1Cl.
What is the InChIKey of 2-chloro-4-(2-thiophen-2-ylethylsulfonyl)aniline?
The InChIKey is QLKHVXDSYUBOGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO2S2/c13-11-8-10(3-4-12(11)14)18(15,16)7-5-9-2-1-6-17-9/h1-4,6,8H,5,7,14H2.
What are the key properties of 2-chloro-4-(2-thiophen-2-ylethylsulfonyl)aniline?
2-chloro-4-(2-thiophen-2-ylethylsulfonyl)aniline has a molecular weight of 301.82 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(2-thiophen-2-ylethylsulfonyl)aniline is sourced from PubChem (CID 81202461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).