4-(thiophen-3-ylmethylsulfonyl)aniline

C11H11NO2S2 — CID 61368603

IUPAC4-(thiophen-3-ylmethylsulfonyl)aniline
SMILESNc1ccc(S(=O)(=O)Cc2ccsc2)cc1
InChIInChI=1S/C11H11NO2S2/c12-10-1-3-11(4-2-10)16(13,14)8-9-5-6-15-7-9/h1-7H,8,12H2
InChIKeyUHAOVQAMOWLZSJ-UHFFFAOYSA-N
MW253.35 g/mol
LogP2.30
Rot. Bonds3

About 4-(thiophen-3-ylmethylsulfonyl)aniline

4-(thiophen-3-ylmethylsulfonyl)aniline (PubChem CID 61368603) has the molecular formula C11H11NO2S2 and a molecular weight of 253.35 g/mol. Its IUPAC name is 4-(thiophen-3-ylmethylsulfonyl)aniline.

Molecular Properties

Compound Name4-(thiophen-3-ylmethylsulfonyl)aniline
PubChem CID61368603
Molecular FormulaC11H11NO2S2
Molecular Weight253.35 g/mol
Exact Mass253.02
IUPAC Name4-(thiophen-3-ylmethylsulfonyl)aniline
SMILESNc1ccc(S(=O)(=O)Cc2ccsc2)cc1
InChIInChI=1S/C11H11NO2S2/c12-10-1-3-11(4-2-10)16(13,14)8-9-5-6-15-7-9/h1-7H,8,12H2
InChIKeyUHAOVQAMOWLZSJ-UHFFFAOYSA-N
XLogP2.30
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 52.30
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-(Ethylsulfonyl)benzenamine
CID 22795
4-(Thiophen-2-yl)aniline
CID 1072474
N-[4-(phenylsulfamoyl)phenyl]thiophene-2-sulfonamide
CID 1092738
N-(4-ethylphenyl)thiophene-2-sulfonamide
CID 2068299
N-[4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide
CID 970857
4-(Ethanesulfonyl)aniline hydrochloride
CID 16196295
N-Phenylthiophene-2-sulfonamide
CID 769062
N-(2-aminophenyl)thiophene-2-sulfonamide
CID 2310676
N-[4-(cyanomethyl)phenyl]thiophene-2-sulfonamide
CID 846313
N-[3-(methylthio)phenyl]-2-thiophenesulfonamide
CID 893410
methyl N'-(4-aminophenyl)sulfonyl-N-thiophen-2-ylsulfonylcarbamimidothioate
CID 2371428
Thiophene-2-sulfonic acid (4-o-tolylsulfamoyl-phenyl)-amide
CID 3152114

Frequently Asked Questions

What is the IUPAC name of 4-(thiophen-3-ylmethylsulfonyl)aniline?
The IUPAC name of 4-(thiophen-3-ylmethylsulfonyl)aniline (CID 61368603) is 4-(thiophen-3-ylmethylsulfonyl)aniline.
What is the SMILES notation for 4-(thiophen-3-ylmethylsulfonyl)aniline?
The canonical SMILES for 4-(thiophen-3-ylmethylsulfonyl)aniline is Nc1ccc(S(=O)(=O)Cc2ccsc2)cc1.
What is the InChIKey of 4-(thiophen-3-ylmethylsulfonyl)aniline?
The InChIKey is UHAOVQAMOWLZSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2S2/c12-10-1-3-11(4-2-10)16(13,14)8-9-5-6-15-7-9/h1-7H,8,12H2.
What are the key properties of 4-(thiophen-3-ylmethylsulfonyl)aniline?
4-(thiophen-3-ylmethylsulfonyl)aniline has a molecular weight of 253.35 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(thiophen-3-ylmethylsulfonyl)aniline is sourced from PubChem (CID 61368603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).