4-(4-cyanobut-1-ynyl)-3-nitrobenzenesulfonyl chloride

C11H7ClN2O4S — CID 172969477

IUPAC4-(4-cyanobut-1-ynyl)-3-nitrobenzenesulfonyl chloride
SMILESN#CCCC#Cc1ccc(S(=O)(=O)Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C11H7ClN2O4S/c12-19(17,18)10-6-5-9(4-2-1-3-7-13)11(8-10)14(15)16/h5-6,8H,1,3H2
InChIKeyISEPSPZHCJBRGK-UHFFFAOYSA-N
MW298.71 g/mol
LogP2.18
Rot. Bonds3

About 4-(4-cyanobut-1-ynyl)-3-nitrobenzenesulfonyl chloride

4-(4-cyanobut-1-ynyl)-3-nitrobenzenesulfonyl chloride (PubChem CID 172969477) has the molecular formula C11H7ClN2O4S and a molecular weight of 298.71 g/mol. Its IUPAC name is 4-(4-cyanobut-1-ynyl)-3-nitrobenzenesulfonyl chloride.

Molecular Properties

Compound Name4-(4-cyanobut-1-ynyl)-3-nitrobenzenesulfonyl chloride
PubChem CID172969477
Molecular FormulaC11H7ClN2O4S
Molecular Weight298.71 g/mol
Exact Mass297.98
IUPAC Name4-(4-cyanobut-1-ynyl)-3-nitrobenzenesulfonyl chloride
SMILESN#CCCC#Cc1ccc(S(=O)(=O)Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C11H7ClN2O4S/c12-19(17,18)10-6-5-9(4-2-1-3-7-13)11(8-10)14(15)16/h5-6,8H,1,3H2
InChIKeyISEPSPZHCJBRGK-UHFFFAOYSA-N
XLogP2.18
TPSA101.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.71
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-(4-cyanobut-1-ynyl)-3-nitrobenzenesulfonyl chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(4-methylsulfonyl-2-nitrophenyl)but-3-ynenitrile
CID 170475739
4-(2-ethoxyethynyl)-3-nitrobenzenesulfonyl chloride
CID 172969464
4-(3-amino-3-oxoprop-1-ynyl)-3-nitrobenzenesulfonyl chloride
CID 172969468
4-hydroxy-3-nitrobenzenesulfonyl chloride
CID 3670479
4-(3-cyanoprop-1-ynyl)-3-nitrobenzonitrile
CID 170475418
3-but-1-ynyl-4-methyl-5-nitrobenzenesulfonyl chloride
CID 172969244
4-methylsulfonyl-2-nitrobenzonitrile
CID 19837513
4-chloro-N,N-bis(2-cyanoethyl)-3-nitrobenzenesulfonamide
CID 2777388
3-chloro-4-cyano-5-nitrobenzenesulfonyl chloride
CID 131488589
3-cyano-4-fluoro-5-nitrobenzenesulfonyl chloride
CID 131322149
3-(4-chloro-2-nitrophenyl)prop-2-yn-1-ol
CID 169485317
4-ethoxy-3-nitrobenzenesulfonyl chloride
CID 21412386

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyanobut-1-ynyl)-3-nitrobenzenesulfonyl chloride?
The IUPAC name of 4-(4-cyanobut-1-ynyl)-3-nitrobenzenesulfonyl chloride (CID 172969477) is 4-(4-cyanobut-1-ynyl)-3-nitrobenzenesulfonyl chloride.
What is the SMILES notation for 4-(4-cyanobut-1-ynyl)-3-nitrobenzenesulfonyl chloride?
The canonical SMILES for 4-(4-cyanobut-1-ynyl)-3-nitrobenzenesulfonyl chloride is N#CCCC#Cc1ccc(S(=O)(=O)Cl)cc1[N+](=O)[O-].
What is the InChIKey of 4-(4-cyanobut-1-ynyl)-3-nitrobenzenesulfonyl chloride?
The InChIKey is ISEPSPZHCJBRGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClN2O4S/c12-19(17,18)10-6-5-9(4-2-1-3-7-13)11(8-10)14(15)16/h5-6,8H,1,3H2.
What are the key properties of 4-(4-cyanobut-1-ynyl)-3-nitrobenzenesulfonyl chloride?
4-(4-cyanobut-1-ynyl)-3-nitrobenzenesulfonyl chloride has a molecular weight of 298.71 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyanobut-1-ynyl)-3-nitrobenzenesulfonyl chloride is sourced from PubChem (CID 172969477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).