4-chloro-2-[(5-ethylthiophen-2-yl)methylsulfonyl]aniline

C13H14ClNO2S2 — CID 81180425

IUPAC4-chloro-2-[(5-ethylthiophen-2-yl)methylsulfonyl]aniline
SMILESCCc1ccc(CS(=O)(=O)c2cc(Cl)ccc2N)s1
InChIInChI=1S/C13H14ClNO2S2/c1-2-10-4-5-11(18-10)8-19(16,17)13-7-9(14)3-6-12(13)15/h3-7H,2,8,15H2,1H3
InChIKeyYNKQTBVUPSRTSL-UHFFFAOYSA-N
MW315.85 g/mol
LogP3.52
Rot. Bonds4

About 4-chloro-2-[(5-ethylthiophen-2-yl)methylsulfonyl]aniline

4-chloro-2-[(5-ethylthiophen-2-yl)methylsulfonyl]aniline (PubChem CID 81180425) has the molecular formula C13H14ClNO2S2 and a molecular weight of 315.85 g/mol. Its IUPAC name is 4-chloro-2-[(5-ethylthiophen-2-yl)methylsulfonyl]aniline.

Molecular Properties

Compound Name4-chloro-2-[(5-ethylthiophen-2-yl)methylsulfonyl]aniline
PubChem CID81180425
Molecular FormulaC13H14ClNO2S2
Molecular Weight315.85 g/mol
Exact Mass315.02
IUPAC Name4-chloro-2-[(5-ethylthiophen-2-yl)methylsulfonyl]aniline
SMILESCCc1ccc(CS(=O)(=O)c2cc(Cl)ccc2N)s1
InChIInChI=1S/C13H14ClNO2S2/c1-2-10-4-5-11(18-10)8-19(16,17)13-7-9(14)3-6-12(13)15/h3-7H,2,8,15H2,1H3
InChIKeyYNKQTBVUPSRTSL-UHFFFAOYSA-N
XLogP3.52
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.85
LogP ≤ 53.52
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-amino-5-chloro-N-[(5-ethylthiophen-2-yl)methyl]benzenesulfonamide
CID 106006795
4-chloro-2-[(2,6-dichlorophenyl)methylsulfonyl]aniline
CID 81180514
4-[(5-ethylthiophen-2-yl)methylsulfonyl]-3-methoxyaniline
CID 81206714
N-(2-amino-5-chlorophenyl)-5-ethylthiophene-2-sulfonamide
CID 61454311
2-[(5-bromothiophen-2-yl)methylsulfonyl]-4-methoxyaniline
CID 81206584
4-chloro-2-(cyclopropylmethylsulfonyl)aniline
CID 81181138
2-(2-tert-butylsulfonylethylsulfonyl)-4-chloroaniline
CID 106735680
4-chloro-2-(2-propan-2-ylsulfanylethylsulfonyl)aniline
CID 114268933
2-amino-5-chloro-N-[(5-methylthiophen-2-yl)methyl]benzenesulfonamide
CID 55029578
2-[(2,4-dichlorophenyl)methylsulfonyl]-4-methoxyaniline
CID 81201299
4-chloro-2-[(5,5-dimethyloxolan-2-yl)methylsulfonyl]aniline
CID 116525462
2-[(5-bromo-2-methoxyphenyl)methylsulfonyl]-4-chloroaniline
CID 81174751

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(5-ethylthiophen-2-yl)methylsulfonyl]aniline?
The IUPAC name of 4-chloro-2-[(5-ethylthiophen-2-yl)methylsulfonyl]aniline (CID 81180425) is 4-chloro-2-[(5-ethylthiophen-2-yl)methylsulfonyl]aniline.
What is the SMILES notation for 4-chloro-2-[(5-ethylthiophen-2-yl)methylsulfonyl]aniline?
The canonical SMILES for 4-chloro-2-[(5-ethylthiophen-2-yl)methylsulfonyl]aniline is CCc1ccc(CS(=O)(=O)c2cc(Cl)ccc2N)s1.
What is the InChIKey of 4-chloro-2-[(5-ethylthiophen-2-yl)methylsulfonyl]aniline?
The InChIKey is YNKQTBVUPSRTSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO2S2/c1-2-10-4-5-11(18-10)8-19(16,17)13-7-9(14)3-6-12(13)15/h3-7H,2,8,15H2,1H3.
What are the key properties of 4-chloro-2-[(5-ethylthiophen-2-yl)methylsulfonyl]aniline?
4-chloro-2-[(5-ethylthiophen-2-yl)methylsulfonyl]aniline has a molecular weight of 315.85 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(5-ethylthiophen-2-yl)methylsulfonyl]aniline is sourced from PubChem (CID 81180425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).