4-[3-(dimethylamino)propoxy]benzenesulfonyl chloride;hydrochloride

C11H17Cl2NO3S — CID 87727140

IUPAC4-[3-(dimethylamino)propoxy]benzenesulfonyl chloride;hydrochloride
SMILESCN(C)CCCOc1ccc(S(=O)(=O)Cl)cc1.Cl
InChIInChI=1S/C11H16ClNO3S.ClH/c1-13(2)8-3-9-16-10-4-6-11(7-5-10)17(12,14)15;/h4-7H,3,8-9H2,1-2H3;1H
InChIKeyXXDSVBMNHPPNNJ-UHFFFAOYSA-N
MW314.23 g/mol
LogP2.37
Rot. Bonds6

About 4-[3-(dimethylamino)propoxy]benzenesulfonyl chloride;hydrochloride

4-[3-(dimethylamino)propoxy]benzenesulfonyl chloride;hydrochloride (PubChem CID 87727140) has the molecular formula C11H17Cl2NO3S and a molecular weight of 314.23 g/mol. Its IUPAC name is 4-[3-(dimethylamino)propoxy]benzenesulfonyl chloride;hydrochloride.

Molecular Properties

Compound Name4-[3-(dimethylamino)propoxy]benzenesulfonyl chloride;hydrochloride
PubChem CID87727140
Molecular FormulaC11H17Cl2NO3S
Molecular Weight314.23 g/mol
Exact Mass313.03
IUPAC Name4-[3-(dimethylamino)propoxy]benzenesulfonyl chloride;hydrochloride
SMILESCN(C)CCCOc1ccc(S(=O)(=O)Cl)cc1.Cl
InChIInChI=1S/C11H16ClNO3S.ClH/c1-13(2)8-3-9-16-10-4-6-11(7-5-10)17(12,14)15;/h4-7H,3,8-9H2,1-2H3;1H
InChIKeyXXDSVBMNHPPNNJ-UHFFFAOYSA-N
XLogP2.37
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.23
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[3-(dimethylamino)propoxy]benzenesulfonyl chloride;hydrochloride 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

N-(4-chlorophenyl)-4-[3-(dimethylamino)propoxy]benzenesulfonamide
CID 11617608
4-[2-(dimethylamino)ethoxy]benzenesulfonamide
CID 22244704
4-[3-(dimethylamino)propoxy]-3,5-dimethylbenzenesulfonyl chloride
CID 114525006
4-[3-(2-methylpropoxy)propoxy]benzenesulfonyl chloride
CID 90949891
4-(2-propoxyethoxy)benzenesulfonyl chloride
CID 87522161
4-(2-propan-2-ylsulfonylethoxy)benzenesulfonyl chloride
CID 98644091
4-fluoro-N-[3-(4-fluorophenoxy)propyl]-N-methylbenzenesulfonamide
CID 60602045
10-[4-[[4-[10-(dimethylamino)decoxy]phenyl]diazenyl]phenoxy]-N,N-dimethyldecan-1-amine
CID 101082704
4-(3-cyano-3-methylbutoxy)benzenesulfonyl chloride
CID 82917850
4-[3-(dimethylamino)propoxy]benzaldehyde;pyridine-4-carbaldehyde
CID 158129131
4-[4-(dimethylamino)butoxy]aniline
CID 11458449
N-[3-(dimethylamino)propyl]-4-ethoxybenzenesulfonamide
CID 4790143

Frequently Asked Questions

What is the IUPAC name of 4-[3-(dimethylamino)propoxy]benzenesulfonyl chloride;hydrochloride?
The IUPAC name of 4-[3-(dimethylamino)propoxy]benzenesulfonyl chloride;hydrochloride (CID 87727140) is 4-[3-(dimethylamino)propoxy]benzenesulfonyl chloride;hydrochloride.
What is the SMILES notation for 4-[3-(dimethylamino)propoxy]benzenesulfonyl chloride;hydrochloride?
The canonical SMILES for 4-[3-(dimethylamino)propoxy]benzenesulfonyl chloride;hydrochloride is CN(C)CCCOc1ccc(S(=O)(=O)Cl)cc1.Cl.
What is the InChIKey of 4-[3-(dimethylamino)propoxy]benzenesulfonyl chloride;hydrochloride?
The InChIKey is XXDSVBMNHPPNNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClNO3S.ClH/c1-13(2)8-3-9-16-10-4-6-11(7-5-10)17(12,14)15;/h4-7H,3,8-9H2,1-2H3;1H.
What are the key properties of 4-[3-(dimethylamino)propoxy]benzenesulfonyl chloride;hydrochloride?
4-[3-(dimethylamino)propoxy]benzenesulfonyl chloride;hydrochloride has a molecular weight of 314.23 g/mol, XLogP of 2.37, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(dimethylamino)propoxy]benzenesulfonyl chloride;hydrochloride is sourced from PubChem (CID 87727140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).