3-amino-N-[(5-chlorothiophen-2-yl)methyl]-4-fluoro-N,5-dimethylbenzenesulfonamide

C13H14ClFN2O2S2 — CID 115421383

IUPAC3-amino-N-[(5-chlorothiophen-2-yl)methyl]-4-fluoro-N,5-dimethylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)N(C)Cc2ccc(Cl)s2)cc(N)c1F
InChIInChI=1S/C13H14ClFN2O2S2/c1-8-5-10(6-11(16)13(8)15)21(18,19)17(2)7-9-3-4-12(14)20-9/h3-6H,7,16H2,1-2H3
InChIKeyLFACTTXRZIECGD-UHFFFAOYSA-N
MW348.85 g/mol
LogP3.25
Rot. Bonds4

About 3-amino-N-[(5-chlorothiophen-2-yl)methyl]-4-fluoro-N,5-dimethylbenzenesulfonamide

3-amino-N-[(5-chlorothiophen-2-yl)methyl]-4-fluoro-N,5-dimethylbenzenesulfonamide (PubChem CID 115421383) has the molecular formula C13H14ClFN2O2S2 and a molecular weight of 348.85 g/mol. Its IUPAC name is 3-amino-N-[(5-chlorothiophen-2-yl)methyl]-4-fluoro-N,5-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-[(5-chlorothiophen-2-yl)methyl]-4-fluoro-N,5-dimethylbenzenesulfonamide
PubChem CID115421383
Molecular FormulaC13H14ClFN2O2S2
Molecular Weight348.85 g/mol
Exact Mass348.02
IUPAC Name3-amino-N-[(5-chlorothiophen-2-yl)methyl]-4-fluoro-N,5-dimethylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)N(C)Cc2ccc(Cl)s2)cc(N)c1F
InChIInChI=1S/C13H14ClFN2O2S2/c1-8-5-10(6-11(16)13(8)15)21(18,19)17(2)7-9-3-4-12(14)20-9/h3-6H,7,16H2,1-2H3
InChIKeyLFACTTXRZIECGD-UHFFFAOYSA-N
XLogP3.25
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.85
LogP ≤ 53.25
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

3-amino-N-[(5-chlorothiophen-2-yl)methyl]-4-fluoro-N-methylbenzenesulfonamide
CID 61125776
4-amino-N-[(5-chlorothiophen-2-yl)methyl]-N-methylbenzenesulfonamide
CID 54978657
N-[(5-chlorothiophen-2-yl)methyl]-3,4-difluoro-N-methylbenzenesulfonamide
CID 9302132
5-amino-N-[(5-chlorothiophen-2-yl)methyl]-2,4-difluoro-N-methylbenzenesulfonamide
CID 61125967
3-amino-4-fluoro-N,5-dimethyl-N-(thiophen-3-ylmethyl)benzenesulfonamide
CID 115421234
3-amino-4-fluoro-N,5-dimethyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 115421301
3-amino-4-fluoro-N,5-dimethyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzenesulfonamide
CID 115421282
3-amino-4-fluoro-N,5-dimethyl-N-(pyridin-2-ylmethyl)benzenesulfonamide
CID 115421252
5-[(5-chlorothiophen-2-yl)methyl-methylsulfamoyl]-3-methylthiophene-2-carboxylic acid
CID 60948492
3-amino-N-[(5-chlorothiophen-2-yl)methyl]-N-methylpyridine-2-sulfonamide
CID 103305076
N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-2-oxochromene-6-sulfonamide
CID 31534598
N-[(5-chlorothiophen-2-yl)methyl]-4-(cyanomethyl)-N-methylbenzenesulfonamide
CID 79185686

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(5-chlorothiophen-2-yl)methyl]-4-fluoro-N,5-dimethylbenzenesulfonamide?
The IUPAC name of 3-amino-N-[(5-chlorothiophen-2-yl)methyl]-4-fluoro-N,5-dimethylbenzenesulfonamide (CID 115421383) is 3-amino-N-[(5-chlorothiophen-2-yl)methyl]-4-fluoro-N,5-dimethylbenzenesulfonamide.
What is the SMILES notation for 3-amino-N-[(5-chlorothiophen-2-yl)methyl]-4-fluoro-N,5-dimethylbenzenesulfonamide?
The canonical SMILES for 3-amino-N-[(5-chlorothiophen-2-yl)methyl]-4-fluoro-N,5-dimethylbenzenesulfonamide is Cc1cc(S(=O)(=O)N(C)Cc2ccc(Cl)s2)cc(N)c1F.
What is the InChIKey of 3-amino-N-[(5-chlorothiophen-2-yl)methyl]-4-fluoro-N,5-dimethylbenzenesulfonamide?
The InChIKey is LFACTTXRZIECGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClFN2O2S2/c1-8-5-10(6-11(16)13(8)15)21(18,19)17(2)7-9-3-4-12(14)20-9/h3-6H,7,16H2,1-2H3.
What are the key properties of 3-amino-N-[(5-chlorothiophen-2-yl)methyl]-4-fluoro-N,5-dimethylbenzenesulfonamide?
3-amino-N-[(5-chlorothiophen-2-yl)methyl]-4-fluoro-N,5-dimethylbenzenesulfonamide has a molecular weight of 348.85 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(5-chlorothiophen-2-yl)methyl]-4-fluoro-N,5-dimethylbenzenesulfonamide is sourced from PubChem (CID 115421383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).