4-(3-chloropropylsulfonyl)-3-nitrobenzenesulfonamide

C9H11ClN2O6S2 — CID 66127438

IUPAC4-(3-chloropropylsulfonyl)-3-nitrobenzenesulfonamide
SMILESNS(=O)(=O)c1ccc(S(=O)(=O)CCCCl)c([N+](=O)[O-])c1
InChIInChI=1S/C9H11ClN2O6S2/c10-4-1-5-19(15,16)9-3-2-7(20(11,17)18)6-8(9)12(13)14/h2-3,6H,1,4-5H2,(H2,11,17,18)
InChIKeyIYZSLBKOJHLPBY-UHFFFAOYSA-N
MW342.78 g/mol
LogP0.64
Rot. Bonds6

About 4-(3-chloropropylsulfonyl)-3-nitrobenzenesulfonamide

4-(3-chloropropylsulfonyl)-3-nitrobenzenesulfonamide (PubChem CID 66127438) has the molecular formula C9H11ClN2O6S2 and a molecular weight of 342.78 g/mol. Its IUPAC name is 4-(3-chloropropylsulfonyl)-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-(3-chloropropylsulfonyl)-3-nitrobenzenesulfonamide
PubChem CID66127438
Molecular FormulaC9H11ClN2O6S2
Molecular Weight342.78 g/mol
Exact Mass341.97
IUPAC Name4-(3-chloropropylsulfonyl)-3-nitrobenzenesulfonamide
SMILESNS(=O)(=O)c1ccc(S(=O)(=O)CCCCl)c([N+](=O)[O-])c1
InChIInChI=1S/C9H11ClN2O6S2/c10-4-1-5-19(15,16)9-3-2-7(20(11,17)18)6-8(9)12(13)14/h2-3,6H,1,4-5H2,(H2,11,17,18)
InChIKeyIYZSLBKOJHLPBY-UHFFFAOYSA-N
XLogP0.64
TPSA137.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.78
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-bromo-1-(2-chloroethylsulfonyl)-2-nitrobenzene
CID 43446331
1-chloro-4-(3-chloropropylsulfonyl)-2-fluoro-5-nitrobenzene
CID 66126993
8-(3-chloropropylsulfonyl)-5-nitroquinoline
CID 66126138
1-(3-chloropropylsulfonyl)-4-fluoro-5-methoxy-2-nitrobenzene
CID 66127657
4-(2-aminoethoxy)-3-nitrobenzenesulfonamide
CID 62347424
4-(2-aminoethylamino)-3-nitrobenzenesulfonamide;hydrochloride
CID 155669962
4-(3-methylsulfanylpropoxy)-3-nitrobenzenesulfonamide
CID 67227511
4-(chloromethylsulfonyl)-2-nitroaniline
CID 13193530
4-(chloromethylsulfonyl)-2-nitrophenol
CID 12707623
4-[3,3-dimethyl-2-(methylamino)butyl]-3-nitrobenzenesulfonamide
CID 63198184
4-(3-methylsulfanylpropylamino)-3-nitrobenzenesulfonamide
CID 67226820
4-(2-bromopentan-3-yl)-3-nitrobenzenesulfonamide
CID 55163390

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloropropylsulfonyl)-3-nitrobenzenesulfonamide?
The IUPAC name of 4-(3-chloropropylsulfonyl)-3-nitrobenzenesulfonamide (CID 66127438) is 4-(3-chloropropylsulfonyl)-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-(3-chloropropylsulfonyl)-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-(3-chloropropylsulfonyl)-3-nitrobenzenesulfonamide is NS(=O)(=O)c1ccc(S(=O)(=O)CCCCl)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(3-chloropropylsulfonyl)-3-nitrobenzenesulfonamide?
The InChIKey is IYZSLBKOJHLPBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN2O6S2/c10-4-1-5-19(15,16)9-3-2-7(20(11,17)18)6-8(9)12(13)14/h2-3,6H,1,4-5H2,(H2,11,17,18).
What are the key properties of 4-(3-chloropropylsulfonyl)-3-nitrobenzenesulfonamide?
4-(3-chloropropylsulfonyl)-3-nitrobenzenesulfonamide has a molecular weight of 342.78 g/mol, XLogP of 0.64, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloropropylsulfonyl)-3-nitrobenzenesulfonamide is sourced from PubChem (CID 66127438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).