5-amino-3-chloro-2-fluoro-N-methyl-N-(4-methylpentan-2-yl)benzenesulfonamide

C13H20ClFN2O2S — CID 61112943

IUPAC5-amino-3-chloro-2-fluoro-N-methyl-N-(4-methylpentan-2-yl)benzenesulfonamide
SMILESCC(C)CC(C)N(C)S(=O)(=O)c1cc(N)cc(Cl)c1F
InChIInChI=1S/C13H20ClFN2O2S/c1-8(2)5-9(3)17(4)20(18,19)12-7-10(16)6-11(14)13(12)15/h6-9H,5,16H2,1-4H3
InChIKeyFNFACDXCGHKJJE-UHFFFAOYSA-N
MW322.83 g/mol
LogP3.12
Rot. Bonds5

About 5-amino-3-chloro-2-fluoro-N-methyl-N-(4-methylpentan-2-yl)benzenesulfonamide

5-amino-3-chloro-2-fluoro-N-methyl-N-(4-methylpentan-2-yl)benzenesulfonamide (PubChem CID 61112943) has the molecular formula C13H20ClFN2O2S and a molecular weight of 322.83 g/mol. Its IUPAC name is 5-amino-3-chloro-2-fluoro-N-methyl-N-(4-methylpentan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name5-amino-3-chloro-2-fluoro-N-methyl-N-(4-methylpentan-2-yl)benzenesulfonamide
PubChem CID61112943
Molecular FormulaC13H20ClFN2O2S
Molecular Weight322.83 g/mol
Exact Mass322.09
IUPAC Name5-amino-3-chloro-2-fluoro-N-methyl-N-(4-methylpentan-2-yl)benzenesulfonamide
SMILESCC(C)CC(C)N(C)S(=O)(=O)c1cc(N)cc(Cl)c1F
InChIInChI=1S/C13H20ClFN2O2S/c1-8(2)5-9(3)17(4)20(18,19)12-7-10(16)6-11(14)13(12)15/h6-9H,5,16H2,1-4H3
InChIKeyFNFACDXCGHKJJE-UHFFFAOYSA-N
XLogP3.12
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.83
LogP ≤ 53.12
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-pentan-2-ylbenzenesulfonamide
CID 43571746
5-amino-2,3-difluoro-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
CID 112656684
4-(chloromethyl)-2-fluoro-N-methyl-N-(4-methylpentan-2-yl)benzenesulfonamide
CID 79187287
3-amino-4-bromo-N-butan-2-yl-5-chloro-2-fluoro-N-methylbenzenesulfonamide
CID 103077254
3-amino-4-bromo-5-chloro-2-fluoro-N-methyl-N-pentan-2-ylbenzenesulfonamide
CID 103077303
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
5-chloro-6-hydrazinyl-N-methyl-N-(4-methylpentan-2-yl)pyridine-3-sulfonamide
CID 64606467
3-chloro-4-fluoro-5-(4-propan-2-ylpiperidin-1-yl)sulfonylaniline
CID 103505020
3-amino-4-bromo-5-chloro-2-fluoro-N-methyl-N-propan-2-ylbenzenesulfonamide
CID 103077166
4-amino-N-methyl-N-(4-methylpentan-2-yl)-2-nitrobenzenesulfonamide
CID 62152047
5-amino-3-fluoro-N-(1-hydroxypropan-2-yl)-N,2-dimethylbenzenesulfonamide
CID 104551016

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-chloro-2-fluoro-N-methyl-N-(4-methylpentan-2-yl)benzenesulfonamide?
The IUPAC name of 5-amino-3-chloro-2-fluoro-N-methyl-N-(4-methylpentan-2-yl)benzenesulfonamide (CID 61112943) is 5-amino-3-chloro-2-fluoro-N-methyl-N-(4-methylpentan-2-yl)benzenesulfonamide.
What is the SMILES notation for 5-amino-3-chloro-2-fluoro-N-methyl-N-(4-methylpentan-2-yl)benzenesulfonamide?
The canonical SMILES for 5-amino-3-chloro-2-fluoro-N-methyl-N-(4-methylpentan-2-yl)benzenesulfonamide is CC(C)CC(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-(4-methylpentan-2-yl)benzenesulfonamide?
The InChIKey is FNFACDXCGHKJJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClFN2O2S/c1-8(2)5-9(3)17(4)20(18,19)12-7-10(16)6-11(14)13(12)15/h6-9H,5,16H2,1-4H3.
What are the key properties of 5-amino-3-chloro-2-fluoro-N-methyl-N-(4-methylpentan-2-yl)benzenesulfonamide?
5-amino-3-chloro-2-fluoro-N-methyl-N-(4-methylpentan-2-yl)benzenesulfonamide has a molecular weight of 322.83 g/mol, XLogP of 3.12, 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-(4-methylpentan-2-yl)benzenesulfonamide is sourced from PubChem (CID 61112943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).