3-amino-5-chloro-N-[1-(dimethylamino)propan-2-yl]-N-ethyl-2-fluorobenzenesulfonamide

C13H21ClFN3O2S — CID 103187486

IUPAC3-amino-5-chloro-N-[1-(dimethylamino)propan-2-yl]-N-ethyl-2-fluorobenzenesulfonamide
SMILESCCN(C(C)CN(C)C)S(=O)(=O)c1cc(Cl)cc(N)c1F
InChIInChI=1S/C13H21ClFN3O2S/c1-5-18(9(2)8-17(3)4)21(19,20)12-7-10(14)6-11(16)13(12)15/h6-7,9H,5,8,16H2,1-4H3
InChIKeyMBCXMROCFBLVDI-UHFFFAOYSA-N
MW337.85 g/mol
LogP2.02
Rot. Bonds6

About 3-amino-5-chloro-N-[1-(dimethylamino)propan-2-yl]-N-ethyl-2-fluorobenzenesulfonamide

3-amino-5-chloro-N-[1-(dimethylamino)propan-2-yl]-N-ethyl-2-fluorobenzenesulfonamide (PubChem CID 103187486) has the molecular formula C13H21ClFN3O2S and a molecular weight of 337.85 g/mol. Its IUPAC name is 3-amino-5-chloro-N-[1-(dimethylamino)propan-2-yl]-N-ethyl-2-fluorobenzenesulfonamide.

Molecular Properties

Compound Name3-amino-5-chloro-N-[1-(dimethylamino)propan-2-yl]-N-ethyl-2-fluorobenzenesulfonamide
PubChem CID103187486
Molecular FormulaC13H21ClFN3O2S
Molecular Weight337.85 g/mol
Exact Mass337.10
IUPAC Name3-amino-5-chloro-N-[1-(dimethylamino)propan-2-yl]-N-ethyl-2-fluorobenzenesulfonamide
SMILESCCN(C(C)CN(C)C)S(=O)(=O)c1cc(Cl)cc(N)c1F
InChIInChI=1S/C13H21ClFN3O2S/c1-5-18(9(2)8-17(3)4)21(19,20)12-7-10(14)6-11(16)13(12)15/h6-7,9H,5,8,16H2,1-4H3
InChIKeyMBCXMROCFBLVDI-UHFFFAOYSA-N
XLogP2.02
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.85
LogP ≤ 52.02
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-5-chloro-2-fluoro-N-(3-hydroxybutyl)-N-methylbenzenesulfonamide
CID 103052137
3-amino-5-chloro-N-cyclopropyl-N-ethyl-2-fluorobenzenesulfonamide
CID 103050502
3-amino-5-chloro-N-ethyl-2-fluoro-N-prop-2-ynylbenzenesulfonamide
CID 103051884
4-bromo-N-[1-(dimethylamino)propan-2-yl]-N-ethyl-2-fluorobenzenesulfonamide
CID 103190530
5-amino-N-[1-(dimethylamino)propan-2-yl]-N-ethyl-2-methylbenzenesulfonamide
CID 103187524
4-amino-N-[1-(dimethylamino)propan-2-yl]-N-ethylpyridine-3-sulfonamide
CID 103191041
3-amino-5-chloro-N-(2-cyanoethyl)-2-fluoro-N-(2-methylpropyl)benzenesulfonamide
CID 103050911
5-(chloromethyl)-N-[1-(dimethylamino)propan-2-yl]-N-ethyl-2-methylbenzenesulfonamide
CID 103192247
4-amino-N-[1-(dimethylamino)propan-2-yl]-N-ethylthiophene-2-sulfonamide
CID 103187456
3-amino-5-chloro-2-fluoro-N-methyl-N-(4-methylcyclohexyl)benzenesulfonamide
CID 103050830
3-amino-5-chloro-2-fluoro-N-methyl-N-pyridin-4-ylbenzenesulfonamide
CID 106934412
3-amino-5-chloro-2-fluoro-N-(4-hydroxyphenyl)-N-methylbenzenesulfonamide
CID 107733389

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-chloro-N-[1-(dimethylamino)propan-2-yl]-N-ethyl-2-fluorobenzenesulfonamide?
The IUPAC name of 3-amino-5-chloro-N-[1-(dimethylamino)propan-2-yl]-N-ethyl-2-fluorobenzenesulfonamide (CID 103187486) is 3-amino-5-chloro-N-[1-(dimethylamino)propan-2-yl]-N-ethyl-2-fluorobenzenesulfonamide.
What is the SMILES notation for 3-amino-5-chloro-N-[1-(dimethylamino)propan-2-yl]-N-ethyl-2-fluorobenzenesulfonamide?
The canonical SMILES for 3-amino-5-chloro-N-[1-(dimethylamino)propan-2-yl]-N-ethyl-2-fluorobenzenesulfonamide is CCN(C(C)CN(C)C)S(=O)(=O)c1cc(Cl)cc(N)c1F.
What is the InChIKey of 3-amino-5-chloro-N-[1-(dimethylamino)propan-2-yl]-N-ethyl-2-fluorobenzenesulfonamide?
The InChIKey is MBCXMROCFBLVDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClFN3O2S/c1-5-18(9(2)8-17(3)4)21(19,20)12-7-10(14)6-11(16)13(12)15/h6-7,9H,5,8,16H2,1-4H3.
What are the key properties of 3-amino-5-chloro-N-[1-(dimethylamino)propan-2-yl]-N-ethyl-2-fluorobenzenesulfonamide?
3-amino-5-chloro-N-[1-(dimethylamino)propan-2-yl]-N-ethyl-2-fluorobenzenesulfonamide has a molecular weight of 337.85 g/mol, XLogP of 2.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-chloro-N-[1-(dimethylamino)propan-2-yl]-N-ethyl-2-fluorobenzenesulfonamide is sourced from PubChem (CID 103187486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).