5-amino-2-chloro-4-fluoro-N-methyl-N-pentylbenzenesulfonamide

C12H18ClFN2O2S — CID 61110975

IUPAC5-amino-2-chloro-4-fluoro-N-methyl-N-pentylbenzenesulfonamide
SMILESCCCCCN(C)S(=O)(=O)c1cc(N)c(F)cc1Cl
InChIInChI=1S/C12H18ClFN2O2S/c1-3-4-5-6-16(2)19(17,18)12-8-11(15)10(14)7-9(12)13/h7-8H,3-6,15H2,1-2H3
InChIKeyNHTLXQUJRAUVLB-UHFFFAOYSA-N
MW308.81 g/mol
LogP2.87
Rot. Bonds6

About 5-amino-2-chloro-4-fluoro-N-methyl-N-pentylbenzenesulfonamide

5-amino-2-chloro-4-fluoro-N-methyl-N-pentylbenzenesulfonamide (PubChem CID 61110975) has the molecular formula C12H18ClFN2O2S and a molecular weight of 308.81 g/mol. Its IUPAC name is 5-amino-2-chloro-4-fluoro-N-methyl-N-pentylbenzenesulfonamide.

Molecular Properties

Compound Name5-amino-2-chloro-4-fluoro-N-methyl-N-pentylbenzenesulfonamide
PubChem CID61110975
Molecular FormulaC12H18ClFN2O2S
Molecular Weight308.81 g/mol
Exact Mass308.08
IUPAC Name5-amino-2-chloro-4-fluoro-N-methyl-N-pentylbenzenesulfonamide
SMILESCCCCCN(C)S(=O)(=O)c1cc(N)c(F)cc1Cl
InChIInChI=1S/C12H18ClFN2O2S/c1-3-4-5-6-16(2)19(17,18)12-8-11(15)10(14)7-9(12)13/h7-8H,3-6,15H2,1-2H3
InChIKeyNHTLXQUJRAUVLB-UHFFFAOYSA-N
XLogP2.87
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-chloro-4-fluoro-N-methyl-N-pentylbenzenesulfonamide?
The IUPAC name of 5-amino-2-chloro-4-fluoro-N-methyl-N-pentylbenzenesulfonamide (CID 61110975) is 5-amino-2-chloro-4-fluoro-N-methyl-N-pentylbenzenesulfonamide.
What is the SMILES notation for 5-amino-2-chloro-4-fluoro-N-methyl-N-pentylbenzenesulfonamide?
The canonical SMILES for 5-amino-2-chloro-4-fluoro-N-methyl-N-pentylbenzenesulfonamide is CCCCCN(C)S(=O)(=O)c1cc(N)c(F)cc1Cl.
What is the InChIKey of 5-amino-2-chloro-4-fluoro-N-methyl-N-pentylbenzenesulfonamide?
The InChIKey is NHTLXQUJRAUVLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClFN2O2S/c1-3-4-5-6-16(2)19(17,18)12-8-11(15)10(14)7-9(12)13/h7-8H,3-6,15H2,1-2H3.
What are the key properties of 5-amino-2-chloro-4-fluoro-N-methyl-N-pentylbenzenesulfonamide?
5-amino-2-chloro-4-fluoro-N-methyl-N-pentylbenzenesulfonamide has a molecular weight of 308.81 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-chloro-4-fluoro-N-methyl-N-pentylbenzenesulfonamide is sourced from PubChem (CID 61110975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).