N-(3-chloropropyl)-5-fluoro-2-methyl-N-propan-2-ylbenzenesulfonamide

C13H19ClFNO2S — CID 55186121

IUPACN-(3-chloropropyl)-5-fluoro-2-methyl-N-propan-2-ylbenzenesulfonamide
SMILESCc1ccc(F)cc1S(=O)(=O)N(CCCCl)C(C)C
InChIInChI=1S/C13H19ClFNO2S/c1-10(2)16(8-4-7-14)19(17,18)13-9-12(15)6-5-11(13)3/h5-6,9-10H,4,7-8H2,1-3H3
InChIKeyRALBGJCIEVBSTG-UHFFFAOYSA-N
MW307.82 g/mol
LogP3.16
Rot. Bonds6

About N-(3-chloropropyl)-5-fluoro-2-methyl-N-propan-2-ylbenzenesulfonamide

N-(3-chloropropyl)-5-fluoro-2-methyl-N-propan-2-ylbenzenesulfonamide (PubChem CID 55186121) has the molecular formula C13H19ClFNO2S and a molecular weight of 307.82 g/mol. Its IUPAC name is N-(3-chloropropyl)-5-fluoro-2-methyl-N-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound NameN-(3-chloropropyl)-5-fluoro-2-methyl-N-propan-2-ylbenzenesulfonamide
PubChem CID55186121
Molecular FormulaC13H19ClFNO2S
Molecular Weight307.82 g/mol
Exact Mass307.08
IUPAC NameN-(3-chloropropyl)-5-fluoro-2-methyl-N-propan-2-ylbenzenesulfonamide
SMILESCc1ccc(F)cc1S(=O)(=O)N(CCCCl)C(C)C
InChIInChI=1S/C13H19ClFNO2S/c1-10(2)16(8-4-7-14)19(17,18)13-9-12(15)6-5-11(13)3/h5-6,9-10H,4,7-8H2,1-3H3
InChIKeyRALBGJCIEVBSTG-UHFFFAOYSA-N
XLogP3.16
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.82
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloropropyl)-5-fluoro-2-methyl-N-propan-2-ylbenzenesulfonamide?
The IUPAC name of N-(3-chloropropyl)-5-fluoro-2-methyl-N-propan-2-ylbenzenesulfonamide (CID 55186121) is N-(3-chloropropyl)-5-fluoro-2-methyl-N-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for N-(3-chloropropyl)-5-fluoro-2-methyl-N-propan-2-ylbenzenesulfonamide?
The canonical SMILES for N-(3-chloropropyl)-5-fluoro-2-methyl-N-propan-2-ylbenzenesulfonamide is Cc1ccc(F)cc1S(=O)(=O)N(CCCCl)C(C)C.
What is the InChIKey of N-(3-chloropropyl)-5-fluoro-2-methyl-N-propan-2-ylbenzenesulfonamide?
The InChIKey is RALBGJCIEVBSTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClFNO2S/c1-10(2)16(8-4-7-14)19(17,18)13-9-12(15)6-5-11(13)3/h5-6,9-10H,4,7-8H2,1-3H3.
What are the key properties of N-(3-chloropropyl)-5-fluoro-2-methyl-N-propan-2-ylbenzenesulfonamide?
N-(3-chloropropyl)-5-fluoro-2-methyl-N-propan-2-ylbenzenesulfonamide has a molecular weight of 307.82 g/mol, XLogP of 3.16, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloropropyl)-5-fluoro-2-methyl-N-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 55186121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).