N-(3-chloropropyl)-4-fluoro-2-nitrobenzenesulfonamide

C9H10ClFN2O4S — CID 43246366

IUPACN-(3-chloropropyl)-4-fluoro-2-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1cc(F)ccc1S(=O)(=O)NCCCCl
InChIInChI=1S/C9H10ClFN2O4S/c10-4-1-5-12-18(16,17)9-3-2-7(11)6-8(9)13(14)15/h2-3,6,12H,1,4-5H2
InChIKeyUZPLGTHBOIDBQO-UHFFFAOYSA-N
MW296.71 g/mol
LogP1.64
Rot. Bonds6

About N-(3-chloropropyl)-4-fluoro-2-nitrobenzenesulfonamide

N-(3-chloropropyl)-4-fluoro-2-nitrobenzenesulfonamide (PubChem CID 43246366) has the molecular formula C9H10ClFN2O4S and a molecular weight of 296.71 g/mol. Its IUPAC name is N-(3-chloropropyl)-4-fluoro-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(3-chloropropyl)-4-fluoro-2-nitrobenzenesulfonamide
PubChem CID43246366
Molecular FormulaC9H10ClFN2O4S
Molecular Weight296.71 g/mol
Exact Mass296.00
IUPAC NameN-(3-chloropropyl)-4-fluoro-2-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1cc(F)ccc1S(=O)(=O)NCCCCl
InChIInChI=1S/C9H10ClFN2O4S/c10-4-1-5-12-18(16,17)9-3-2-7(11)6-8(9)13(14)15/h2-3,6,12H,1,4-5H2
InChIKeyUZPLGTHBOIDBQO-UHFFFAOYSA-N
XLogP1.64
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.71
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-N-(2-hydroxyethyl)-2-nitrobenzenesulfonamide
CID 43502076
4-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]-2-nitrobenzenesulfonamide
CID 114466891
N-(3-aminopropyl)-4-chloro-2-nitrobenzenesulfonamide
CID 28542730
N-(6-chlorohexyl)-4-fluoro-2-methylbenzenesulfonamide
CID 114008823
4-fluoro-N-(4-hydroxy-2,2-dimethylbutyl)-2-nitrobenzenesulfonamide
CID 106143674
N-(2-chloro-4-fluorophenyl)-4-fluoro-2-nitrobenzenesulfonamide
CID 17405978
4-fluoro-N-(2-hydroxy-4-methylpentyl)-2-nitrobenzenesulfonamide
CID 107155387
2-nitro-N-[4-[(2-nitrophenyl)sulfonylamino]butyl]benzenesulfonamide
CID 3955828
4-fluoro-N-(1-hydroxypropan-2-yl)-2-nitrobenzenesulfonamide
CID 43502280
N-butyl-4-(ethylamino)-2-nitrobenzenesulfonamide
CID 62148528
N-[(2R)-1-aminopropan-2-yl]-4-fluoro-2-nitrobenzenesulfonamide
CID 98542426
N-(4-chloro-2-pyridinyl)-4-fluoro-2-nitrobenzenesulfonamide
CID 104821779

Frequently Asked Questions

What is the IUPAC name of N-(3-chloropropyl)-4-fluoro-2-nitrobenzenesulfonamide?
The IUPAC name of N-(3-chloropropyl)-4-fluoro-2-nitrobenzenesulfonamide (CID 43246366) is N-(3-chloropropyl)-4-fluoro-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-(3-chloropropyl)-4-fluoro-2-nitrobenzenesulfonamide?
The canonical SMILES for N-(3-chloropropyl)-4-fluoro-2-nitrobenzenesulfonamide is O=[N+]([O-])c1cc(F)ccc1S(=O)(=O)NCCCCl.
What is the InChIKey of N-(3-chloropropyl)-4-fluoro-2-nitrobenzenesulfonamide?
The InChIKey is UZPLGTHBOIDBQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClFN2O4S/c10-4-1-5-12-18(16,17)9-3-2-7(11)6-8(9)13(14)15/h2-3,6,12H,1,4-5H2.
What are the key properties of N-(3-chloropropyl)-4-fluoro-2-nitrobenzenesulfonamide?
N-(3-chloropropyl)-4-fluoro-2-nitrobenzenesulfonamide has a molecular weight of 296.71 g/mol, XLogP of 1.64, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloropropyl)-4-fluoro-2-nitrobenzenesulfonamide is sourced from PubChem (CID 43246366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).