2,4-dichloro-3-nitro-N-pent-1-yn-3-ylbenzenesulfonamide

C11H10Cl2N2O4S — CID 106228919

IUPAC2,4-dichloro-3-nitro-N-pent-1-yn-3-ylbenzenesulfonamide
SMILESC#CC(CC)NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1Cl
InChIInChI=1S/C11H10Cl2N2O4S/c1-3-7(4-2)14-20(18,19)9-6-5-8(12)11(10(9)13)15(16)17/h1,5-7,14H,4H2,2H3
InChIKeyLMUOEVVAXCSNQZ-UHFFFAOYSA-N
MW337.18 g/mol
LogP2.59
Rot. Bonds5

About 2,4-dichloro-3-nitro-N-pent-1-yn-3-ylbenzenesulfonamide

2,4-dichloro-3-nitro-N-pent-1-yn-3-ylbenzenesulfonamide (PubChem CID 106228919) has the molecular formula C11H10Cl2N2O4S and a molecular weight of 337.18 g/mol. Its IUPAC name is 2,4-dichloro-3-nitro-N-pent-1-yn-3-ylbenzenesulfonamide.

Molecular Properties

Compound Name2,4-dichloro-3-nitro-N-pent-1-yn-3-ylbenzenesulfonamide
PubChem CID106228919
Molecular FormulaC11H10Cl2N2O4S
Molecular Weight337.18 g/mol
Exact Mass335.97
IUPAC Name2,4-dichloro-3-nitro-N-pent-1-yn-3-ylbenzenesulfonamide
SMILESC#CC(CC)NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1Cl
InChIInChI=1S/C11H10Cl2N2O4S/c1-3-7(4-2)14-20(18,19)9-6-5-8(12)11(10(9)13)15(16)17/h1,5-7,14H,4H2,2H3
InChIKeyLMUOEVVAXCSNQZ-UHFFFAOYSA-N
XLogP2.59
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.18
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(2,4-dichloro-3-nitrophenyl)sulfonylamino]propanoic acid
CID 104861899
3-amino-4-chloro-N-pent-1-yn-3-ylbenzenesulfonamide
CID 106223680
2-methyl-N-pent-1-yn-3-ylbenzenesulfonamide
CID 106898671
2-N-pent-1-yn-3-ylbenzene-1,2-disulfonamide
CID 114160694
5-bromo-2-chloro-N-pent-1-yn-3-ylpyridine-3-sulfonamide
CID 106898775
5-amino-3-chloro-2-fluoro-N-pent-1-yn-3-ylbenzenesulfonamide
CID 114160396
3,4-difluoro-N-pent-1-yn-3-ylbenzenesulfonamide
CID 106898664
4-chloro-N-hex-1-yn-3-yl-2-methyl-5-nitrobenzenesulfonamide
CID 106898869
N-(1-cyanopropyl)-3-fluoro-2-nitrobenzenesulfonamide
CID 112705154
2,4-dichloro-3-nitro-N-(1H-pyrrol-3-ylmethyl)benzenesulfonamide
CID 106386260
3-fluoro-N-hex-5-yn-3-yl-2-nitrobenzenesulfonamide
CID 115650580
1-(4-nitrophenyl)-N-pent-1-yn-3-ylmethanesulfonamide
CID 106898730

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-3-nitro-N-pent-1-yn-3-ylbenzenesulfonamide?
The IUPAC name of 2,4-dichloro-3-nitro-N-pent-1-yn-3-ylbenzenesulfonamide (CID 106228919) is 2,4-dichloro-3-nitro-N-pent-1-yn-3-ylbenzenesulfonamide.
What is the SMILES notation for 2,4-dichloro-3-nitro-N-pent-1-yn-3-ylbenzenesulfonamide?
The canonical SMILES for 2,4-dichloro-3-nitro-N-pent-1-yn-3-ylbenzenesulfonamide is C#CC(CC)NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1Cl.
What is the InChIKey of 2,4-dichloro-3-nitro-N-pent-1-yn-3-ylbenzenesulfonamide?
The InChIKey is LMUOEVVAXCSNQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Cl2N2O4S/c1-3-7(4-2)14-20(18,19)9-6-5-8(12)11(10(9)13)15(16)17/h1,5-7,14H,4H2,2H3.
What are the key properties of 2,4-dichloro-3-nitro-N-pent-1-yn-3-ylbenzenesulfonamide?
2,4-dichloro-3-nitro-N-pent-1-yn-3-ylbenzenesulfonamide has a molecular weight of 337.18 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-3-nitro-N-pent-1-yn-3-ylbenzenesulfonamide is sourced from PubChem (CID 106228919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).