4-[4-(dimethylamino)-4-oxobutoxy]-2,3-dimethylbenzenesulfonyl chloride

C14H20ClNO4S — CID 82912541

IUPAC4-[4-(dimethylamino)-4-oxobutoxy]-2,3-dimethylbenzenesulfonyl chloride
SMILESCc1c(OCCCC(=O)N(C)C)ccc(S(=O)(=O)Cl)c1C
InChIInChI=1S/C14H20ClNO4S/c1-10-11(2)13(21(15,18)19)8-7-12(10)20-9-5-6-14(17)16(3)4/h7-8H,5-6,9H2,1-4H3
InChIKeyVQGYDBJFEXNZQE-UHFFFAOYSA-N
MW333.84 g/mol
LogP2.48
Rot. Bonds6

About 4-[4-(dimethylamino)-4-oxobutoxy]-2,3-dimethylbenzenesulfonyl chloride

4-[4-(dimethylamino)-4-oxobutoxy]-2,3-dimethylbenzenesulfonyl chloride (PubChem CID 82912541) has the molecular formula C14H20ClNO4S and a molecular weight of 333.84 g/mol. Its IUPAC name is 4-[4-(dimethylamino)-4-oxobutoxy]-2,3-dimethylbenzenesulfonyl chloride.

Molecular Properties

Compound Name4-[4-(dimethylamino)-4-oxobutoxy]-2,3-dimethylbenzenesulfonyl chloride
PubChem CID82912541
Molecular FormulaC14H20ClNO4S
Molecular Weight333.84 g/mol
Exact Mass333.08
IUPAC Name4-[4-(dimethylamino)-4-oxobutoxy]-2,3-dimethylbenzenesulfonyl chloride
SMILESCc1c(OCCCC(=O)N(C)C)ccc(S(=O)(=O)Cl)c1C
InChIInChI=1S/C14H20ClNO4S/c1-10-11(2)13(21(15,18)19)8-7-12(10)20-9-5-6-14(17)16(3)4/h7-8H,5-6,9H2,1-4H3
InChIKeyVQGYDBJFEXNZQE-UHFFFAOYSA-N
XLogP2.48
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.84
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(dimethylamino)-4-oxobutoxy]-3,5-dimethylbenzenesulfonyl chloride
CID 82911960
4-(4-cyanobutoxy)-2,3-dimethylbenzenesulfonyl chloride
CID 82909968
2,3-dimethyl-4-(2-propan-2-ylsulfonylethoxy)benzenesulfonyl chloride
CID 106722847
4-(2,3-dimethyl-4-sulfamoylphenoxy)butanoic acid
CID 43342347
4-(2-bromoprop-2-enoxy)-2,3-dimethylbenzenesulfonyl chloride
CID 82909967
4-(3-cyano-3-methylbutoxy)-2,3-dimethylbenzenesulfonyl chloride
CID 82910211
4-[4-(2-dimethoxyphosphorylacetyl)-2,3-dimethylphenoxy]-N,N-dimethylbutanamide
CID 89248477
N,N-dimethyl-4-naphthalen-1-yloxybutanamide
CID 60769263
4-[(2-amino-6-methyl-3-pyridinyl)oxy]-N,N-dimethylbutanamide
CID 62100009
2-[2-(dimethylamino)-2-oxoethoxy]-5-methylbenzenesulfonyl chloride
CID 82910026
4-(2,3-dichloro-4-chlorosulfonylphenoxy)butanoic acid
CID 43247032
4-(2-imidazol-1-ylethoxy)-2,3-dimethylbenzenesulfonyl chloride
CID 82909719

Frequently Asked Questions

What is the IUPAC name of 4-[4-(dimethylamino)-4-oxobutoxy]-2,3-dimethylbenzenesulfonyl chloride?
The IUPAC name of 4-[4-(dimethylamino)-4-oxobutoxy]-2,3-dimethylbenzenesulfonyl chloride (CID 82912541) is 4-[4-(dimethylamino)-4-oxobutoxy]-2,3-dimethylbenzenesulfonyl chloride.
What is the SMILES notation for 4-[4-(dimethylamino)-4-oxobutoxy]-2,3-dimethylbenzenesulfonyl chloride?
The canonical SMILES for 4-[4-(dimethylamino)-4-oxobutoxy]-2,3-dimethylbenzenesulfonyl chloride is Cc1c(OCCCC(=O)N(C)C)ccc(S(=O)(=O)Cl)c1C.
What is the InChIKey of 4-[4-(dimethylamino)-4-oxobutoxy]-2,3-dimethylbenzenesulfonyl chloride?
The InChIKey is VQGYDBJFEXNZQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO4S/c1-10-11(2)13(21(15,18)19)8-7-12(10)20-9-5-6-14(17)16(3)4/h7-8H,5-6,9H2,1-4H3.
What are the key properties of 4-[4-(dimethylamino)-4-oxobutoxy]-2,3-dimethylbenzenesulfonyl chloride?
4-[4-(dimethylamino)-4-oxobutoxy]-2,3-dimethylbenzenesulfonyl chloride has a molecular weight of 333.84 g/mol, XLogP of 2.48, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(dimethylamino)-4-oxobutoxy]-2,3-dimethylbenzenesulfonyl chloride is sourced from PubChem (CID 82912541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).