2-[4-(dimethylamino)-4-oxobutoxy]-3,5-dimethylbenzenesulfonyl chloride

C14H20ClNO4S — CID 82911960

IUPAC2-[4-(dimethylamino)-4-oxobutoxy]-3,5-dimethylbenzenesulfonyl chloride
SMILESCc1cc(C)c(OCCCC(=O)N(C)C)c(S(=O)(=O)Cl)c1
InChIInChI=1S/C14H20ClNO4S/c1-10-8-11(2)14(12(9-10)21(15,18)19)20-7-5-6-13(17)16(3)4/h8-9H,5-7H2,1-4H3
InChIKeyMGRODNHFNHHNAF-UHFFFAOYSA-N
MW333.84 g/mol
LogP2.48
Rot. Bonds6

About 2-[4-(dimethylamino)-4-oxobutoxy]-3,5-dimethylbenzenesulfonyl chloride

2-[4-(dimethylamino)-4-oxobutoxy]-3,5-dimethylbenzenesulfonyl chloride (PubChem CID 82911960) has the molecular formula C14H20ClNO4S and a molecular weight of 333.84 g/mol. Its IUPAC name is 2-[4-(dimethylamino)-4-oxobutoxy]-3,5-dimethylbenzenesulfonyl chloride.

Molecular Properties

Compound Name2-[4-(dimethylamino)-4-oxobutoxy]-3,5-dimethylbenzenesulfonyl chloride
PubChem CID82911960
Molecular FormulaC14H20ClNO4S
Molecular Weight333.84 g/mol
Exact Mass333.08
IUPAC Name2-[4-(dimethylamino)-4-oxobutoxy]-3,5-dimethylbenzenesulfonyl chloride
SMILESCc1cc(C)c(OCCCC(=O)N(C)C)c(S(=O)(=O)Cl)c1
InChIInChI=1S/C14H20ClNO4S/c1-10-8-11(2)14(12(9-10)21(15,18)19)20-7-5-6-13(17)16(3)4/h8-9H,5-7H2,1-4H3
InChIKeyMGRODNHFNHHNAF-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

4-(2-amino-4,6-dimethylphenoxy)-N,N-dimethylbutanamide
CID 55037346
3,5-dimethyl-2-(4-methylpentoxy)benzenesulfonyl chloride
CID 83157191
4-[4-(dimethylamino)-4-oxobutoxy]-2,3-dimethylbenzenesulfonyl chloride
CID 82912541
3,5-dimethyl-2-(2-methylpropoxy)benzenesulfonyl chloride
CID 82915232
2-(3-amino-3-oxopropoxy)-5-bromo-3-methylbenzenesulfonyl chloride
CID 82921454
2-[2-(tert-butylamino)-2-oxoethoxy]-3,5-dimethylbenzenesulfonyl chloride
CID 82911939
2-[2-(dimethylamino)-2-oxoethoxy]-5-methylbenzenesulfonyl chloride
CID 82910026
3,5-dimethyl-2-(3-methylbut-3-enoxy)benzenesulfonamide
CID 114473034
2-[2-(butan-2-ylamino)-2-oxoethoxy]-3,5-dimethylbenzenesulfonyl chloride
CID 82911938
3,5-dimethyl-2-[2-oxo-2-(prop-2-enylamino)ethoxy]benzenesulfonyl chloride
CID 82921237
4-[2-(2-aminoethyl)-4-bromo-6-methylphenoxy]-N,N-dimethylbutanamide
CID 115962707
5-bromo-3-methyl-2-[2-[methyl(propan-2-yl)amino]-2-oxoethoxy]benzenesulfonyl chloride
CID 82911745

Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)-4-oxobutoxy]-3,5-dimethylbenzenesulfonyl chloride?
The IUPAC name of 2-[4-(dimethylamino)-4-oxobutoxy]-3,5-dimethylbenzenesulfonyl chloride (CID 82911960) is 2-[4-(dimethylamino)-4-oxobutoxy]-3,5-dimethylbenzenesulfonyl chloride.
What is the SMILES notation for 2-[4-(dimethylamino)-4-oxobutoxy]-3,5-dimethylbenzenesulfonyl chloride?
The canonical SMILES for 2-[4-(dimethylamino)-4-oxobutoxy]-3,5-dimethylbenzenesulfonyl chloride is Cc1cc(C)c(OCCCC(=O)N(C)C)c(S(=O)(=O)Cl)c1.
What is the InChIKey of 2-[4-(dimethylamino)-4-oxobutoxy]-3,5-dimethylbenzenesulfonyl chloride?
The InChIKey is MGRODNHFNHHNAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO4S/c1-10-8-11(2)14(12(9-10)21(15,18)19)20-7-5-6-13(17)16(3)4/h8-9H,5-7H2,1-4H3.
What are the key properties of 2-[4-(dimethylamino)-4-oxobutoxy]-3,5-dimethylbenzenesulfonyl chloride?
2-[4-(dimethylamino)-4-oxobutoxy]-3,5-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 2-[4-(dimethylamino)-4-oxobutoxy]-3,5-dimethylbenzenesulfonyl chloride is sourced from PubChem (CID 82911960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).