5-amino-3-chloro-2-fluoro-N-methyl-N-pentan-2-ylbenzenesulfonamide

C12H18ClFN2O2S — CID 43571746

IUPAC5-amino-3-chloro-2-fluoro-N-methyl-N-pentan-2-ylbenzenesulfonamide
SMILESCCCC(C)N(C)S(=O)(=O)c1cc(N)cc(Cl)c1F
InChIInChI=1S/C12H18ClFN2O2S/c1-4-5-8(2)16(3)19(17,18)11-7-9(15)6-10(13)12(11)14/h6-8H,4-5,15H2,1-3H3
InChIKeyGHRRWNNEWWVQDW-UHFFFAOYSA-N
MW308.81 g/mol
LogP2.87
Rot. Bonds5

About 5-amino-3-chloro-2-fluoro-N-methyl-N-pentan-2-ylbenzenesulfonamide

5-amino-3-chloro-2-fluoro-N-methyl-N-pentan-2-ylbenzenesulfonamide (PubChem CID 43571746) has the molecular formula C12H18ClFN2O2S and a molecular weight of 308.81 g/mol. Its IUPAC name is 5-amino-3-chloro-2-fluoro-N-methyl-N-pentan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name5-amino-3-chloro-2-fluoro-N-methyl-N-pentan-2-ylbenzenesulfonamide
PubChem CID43571746
Molecular FormulaC12H18ClFN2O2S
Molecular Weight308.81 g/mol
Exact Mass308.08
IUPAC Name5-amino-3-chloro-2-fluoro-N-methyl-N-pentan-2-ylbenzenesulfonamide
SMILESCCCC(C)N(C)S(=O)(=O)c1cc(N)cc(Cl)c1F
InChIInChI=1S/C12H18ClFN2O2S/c1-4-5-8(2)16(3)19(17,18)11-7-9(15)6-10(13)12(11)14/h6-8H,4-5,15H2,1-3H3
InChIKeyGHRRWNNEWWVQDW-UHFFFAOYSA-N
XLogP2.87
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.81
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-amino-3-chloro-2-fluoro-N-methyl-N-(4-methylpentan-2-yl)benzenesulfonamide
CID 61112943
3-amino-4-bromo-5-chloro-2-fluoro-N-methyl-N-pentan-2-ylbenzenesulfonamide
CID 103077303
5-amino-2-bromo-N-methyl-N-pentan-2-ylbenzenesulfonamide
CID 65206521
5-amino-2,3-difluoro-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
CID 112656684
3-amino-4-bromo-N-butan-2-yl-5-chloro-2-fluoro-N-methylbenzenesulfonamide
CID 103077254
4-amino-2-bromo-N-methyl-N-pentan-2-ylbenzenesulfonamide
CID 43571742
3-chloro-4-fluoro-5-(4-propan-2-ylpiperidin-1-yl)sulfonylaniline
CID 103505020
5-amino-3-chloro-2-fluoro-N-methyl-N-[(2-methylfuran-3-yl)methyl]benzenesulfonamide
CID 61426187
5-amino-2-fluoro-N,3-dimethyl-N-pentan-3-ylbenzenesulfonamide
CID 80645767
3-amino-5-fluoro-N,4-dimethyl-N-pentan-2-ylbenzenesulfonamide
CID 116791526
methyl 4-amino-2-[methyl(pentan-2-yl)sulfamoyl]benzoate
CID 102930981
3-amino-4-bromo-5-chloro-2-fluoro-N-methyl-N-propan-2-ylbenzenesulfonamide
CID 103077166

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-chloro-2-fluoro-N-methyl-N-pentan-2-ylbenzenesulfonamide?
The IUPAC name of 5-amino-3-chloro-2-fluoro-N-methyl-N-pentan-2-ylbenzenesulfonamide (CID 43571746) is 5-amino-3-chloro-2-fluoro-N-methyl-N-pentan-2-ylbenzenesulfonamide.
What is the SMILES notation for 5-amino-3-chloro-2-fluoro-N-methyl-N-pentan-2-ylbenzenesulfonamide?
The canonical SMILES for 5-amino-3-chloro-2-fluoro-N-methyl-N-pentan-2-ylbenzenesulfonamide is CCCC(C)N(C)S(=O)(=O)c1cc(N)cc(Cl)c1F.
What is the InChIKey of 5-amino-3-chloro-2-fluoro-N-methyl-N-pentan-2-ylbenzenesulfonamide?
The InChIKey is GHRRWNNEWWVQDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClFN2O2S/c1-4-5-8(2)16(3)19(17,18)11-7-9(15)6-10(13)12(11)14/h6-8H,4-5,15H2,1-3H3.
What are the key properties of 5-amino-3-chloro-2-fluoro-N-methyl-N-pentan-2-ylbenzenesulfonamide?
5-amino-3-chloro-2-fluoro-N-methyl-N-pentan-2-ylbenzenesulfonamide has a molecular weight of 308.81 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-chloro-2-fluoro-N-methyl-N-pentan-2-ylbenzenesulfonamide is sourced from PubChem (CID 43571746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).