3-amino-N-[1-(5-chlorothiophen-2-yl)ethyl]-4-fluoro-5-methylbenzenesulfonamide

C13H14ClFN2O2S2 — CID 115421448

IUPAC3-amino-N-[1-(5-chlorothiophen-2-yl)ethyl]-4-fluoro-5-methylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)NC(C)c2ccc(Cl)s2)cc(N)c1F
InChIInChI=1S/C13H14ClFN2O2S2/c1-7-5-9(6-10(16)13(7)15)21(18,19)17-8(2)11-3-4-12(14)20-11/h3-6,8,17H,16H2,1-2H3
InChIKeyJERFDIODGJUEJH-UHFFFAOYSA-N
MW348.85 g/mol
LogP3.47
Rot. Bonds4

About 3-amino-N-[1-(5-chlorothiophen-2-yl)ethyl]-4-fluoro-5-methylbenzenesulfonamide

3-amino-N-[1-(5-chlorothiophen-2-yl)ethyl]-4-fluoro-5-methylbenzenesulfonamide (PubChem CID 115421448) has the molecular formula C13H14ClFN2O2S2 and a molecular weight of 348.85 g/mol. Its IUPAC name is 3-amino-N-[1-(5-chlorothiophen-2-yl)ethyl]-4-fluoro-5-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-[1-(5-chlorothiophen-2-yl)ethyl]-4-fluoro-5-methylbenzenesulfonamide
PubChem CID115421448
Molecular FormulaC13H14ClFN2O2S2
Molecular Weight348.85 g/mol
Exact Mass348.02
IUPAC Name3-amino-N-[1-(5-chlorothiophen-2-yl)ethyl]-4-fluoro-5-methylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)NC(C)c2ccc(Cl)s2)cc(N)c1F
InChIInChI=1S/C13H14ClFN2O2S2/c1-7-5-9(6-10(16)13(7)15)21(18,19)17-8(2)11-3-4-12(14)20-11/h3-6,8,17H,16H2,1-2H3
InChIKeyJERFDIODGJUEJH-UHFFFAOYSA-N
XLogP3.47
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.85
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-[1-(5-chlorothiophen-2-yl)ethyl]-4,5-dimethylbenzenesulfonamide
CID 61468769
3-amino-N-[1-(5-chlorothiophen-2-yl)ethyl]-4-fluorobenzenesulfonamide
CID 61468700
3-amino-4-fluoro-N-[1-(furan-2-yl)ethyl]-5-methylbenzenesulfonamide
CID 115421239
3-amino-N-[1-(5-chlorothiophen-2-yl)ethyl]benzenesulfonamide
CID 61469000
3-amino-4-fluoro-5-methyl-N-(1-pyridin-4-ylethyl)benzenesulfonamide
CID 115421229
3-amino-5-fluoro-4-methyl-N-[1-(5-methylthiophen-2-yl)ethyl]benzenesulfonamide
CID 116791724
3-amino-N-but-3-yn-2-yl-4-fluoro-5-methylbenzenesulfonamide
CID 114414737
N-[1-(5-chlorothiophen-2-yl)ethyl]-4-methyl-5-(methylaminomethyl)thiophene-2-sulfonamide
CID 106003829
N-[1-(5-chlorothiophen-2-yl)ethyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 46406797
3-bromo-N-[1-(5-chlorothiophen-2-yl)ethyl]-4-methoxybenzenesulfonamide
CID 55627830
methyl 4-[[(1S)-1-(5-chlorothiophen-2-yl)ethyl]sulfamoyl]benzoate
CID 34154732
1-N-[1-(5-chlorothiophen-2-yl)ethyl]-4-methylsulfonylbenzene-1,2-diamine
CID 61468882

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[1-(5-chlorothiophen-2-yl)ethyl]-4-fluoro-5-methylbenzenesulfonamide?
The IUPAC name of 3-amino-N-[1-(5-chlorothiophen-2-yl)ethyl]-4-fluoro-5-methylbenzenesulfonamide (CID 115421448) is 3-amino-N-[1-(5-chlorothiophen-2-yl)ethyl]-4-fluoro-5-methylbenzenesulfonamide.
What is the SMILES notation for 3-amino-N-[1-(5-chlorothiophen-2-yl)ethyl]-4-fluoro-5-methylbenzenesulfonamide?
The canonical SMILES for 3-amino-N-[1-(5-chlorothiophen-2-yl)ethyl]-4-fluoro-5-methylbenzenesulfonamide is Cc1cc(S(=O)(=O)NC(C)c2ccc(Cl)s2)cc(N)c1F.
What is the InChIKey of 3-amino-N-[1-(5-chlorothiophen-2-yl)ethyl]-4-fluoro-5-methylbenzenesulfonamide?
The InChIKey is JERFDIODGJUEJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClFN2O2S2/c1-7-5-9(6-10(16)13(7)15)21(18,19)17-8(2)11-3-4-12(14)20-11/h3-6,8,17H,16H2,1-2H3.
What are the key properties of 3-amino-N-[1-(5-chlorothiophen-2-yl)ethyl]-4-fluoro-5-methylbenzenesulfonamide?
3-amino-N-[1-(5-chlorothiophen-2-yl)ethyl]-4-fluoro-5-methylbenzenesulfonamide has a molecular weight of 348.85 g/mol, XLogP of 3.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[1-(5-chlorothiophen-2-yl)ethyl]-4-fluoro-5-methylbenzenesulfonamide is sourced from PubChem (CID 115421448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).