3-chloro-4-[4-(methylamino)-4-oxobutoxy]benzenesulfonyl chloride

C11H13Cl2NO4S — CID 82916549

IUPAC3-chloro-4-[4-(methylamino)-4-oxobutoxy]benzenesulfonyl chloride
SMILESCNC(=O)CCCOc1ccc(S(=O)(=O)Cl)cc1Cl
InChIInChI=1S/C11H13Cl2NO4S/c1-14-11(15)3-2-6-18-10-5-4-8(7-9(10)12)19(13,16)17/h4-5,7H,2-3,6H2,1H3,(H,14,15)
InChIKeyWJDJUWAGMZNNTI-UHFFFAOYSA-N
MW326.20 g/mol
LogP2.17
Rot. Bonds6

About 3-chloro-4-[4-(methylamino)-4-oxobutoxy]benzenesulfonyl chloride

3-chloro-4-[4-(methylamino)-4-oxobutoxy]benzenesulfonyl chloride (PubChem CID 82916549) has the molecular formula C11H13Cl2NO4S and a molecular weight of 326.20 g/mol. Its IUPAC name is 3-chloro-4-[4-(methylamino)-4-oxobutoxy]benzenesulfonyl chloride.

Molecular Properties

Compound Name3-chloro-4-[4-(methylamino)-4-oxobutoxy]benzenesulfonyl chloride
PubChem CID82916549
Molecular FormulaC11H13Cl2NO4S
Molecular Weight326.20 g/mol
Exact Mass324.99
IUPAC Name3-chloro-4-[4-(methylamino)-4-oxobutoxy]benzenesulfonyl chloride
SMILESCNC(=O)CCCOc1ccc(S(=O)(=O)Cl)cc1Cl
InChIInChI=1S/C11H13Cl2NO4S/c1-14-11(15)3-2-6-18-10-5-4-8(7-9(10)12)19(13,16)17/h4-5,7H,2-3,6H2,1H3,(H,14,15)
InChIKeyWJDJUWAGMZNNTI-UHFFFAOYSA-N
XLogP2.17
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.20
LogP ≤ 52.17
H-Bond Donors ≤ 51
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-chloro-4-formylphenoxy)-N-methylbutanamide
CID 63890999
4-[3-(methylamino)-3-oxopropoxy]-3-propan-2-ylbenzenesulfonyl chloride
CID 82909574
4-[2-chloro-4-(methylaminomethyl)phenoxy]-N-methylbutanamide
CID 63889885
2-[4-(methylamino)-4-oxobutoxy]-5-nitrobenzenesulfonyl chloride
CID 82912140
4-[4-(2-aminopropyl)-2-chlorophenoxy]-N-methylbutanamide
CID 63890599
4-[2-chloro-4-(propylaminomethyl)phenoxy]-N-methylbutanamide
CID 63890097
3-chloro-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzenesulfonyl chloride
CID 112588511
3-chloro-4-(2-propoxyethoxy)benzenesulfonyl chloride
CID 106450996
3-chloro-4-(3-methylbut-2-enoxy)benzenesulfonyl chloride
CID 82915908
4-[2-(carbamoylamino)-2-oxoethoxy]-3-chlorobenzenesulfonyl chloride
CID 82916908
4-[4-chloro-2-(methylaminomethyl)phenoxy]-N-methylbutanamide
CID 63890303
4-(3-amino-2-methyl-3-oxopropoxy)-3-chlorobenzenesulfonyl chloride
CID 82917070

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[4-(methylamino)-4-oxobutoxy]benzenesulfonyl chloride?
The IUPAC name of 3-chloro-4-[4-(methylamino)-4-oxobutoxy]benzenesulfonyl chloride (CID 82916549) is 3-chloro-4-[4-(methylamino)-4-oxobutoxy]benzenesulfonyl chloride.
What is the SMILES notation for 3-chloro-4-[4-(methylamino)-4-oxobutoxy]benzenesulfonyl chloride?
The canonical SMILES for 3-chloro-4-[4-(methylamino)-4-oxobutoxy]benzenesulfonyl chloride is CNC(=O)CCCOc1ccc(S(=O)(=O)Cl)cc1Cl.
What is the InChIKey of 3-chloro-4-[4-(methylamino)-4-oxobutoxy]benzenesulfonyl chloride?
The InChIKey is WJDJUWAGMZNNTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Cl2NO4S/c1-14-11(15)3-2-6-18-10-5-4-8(7-9(10)12)19(13,16)17/h4-5,7H,2-3,6H2,1H3,(H,14,15).
What are the key properties of 3-chloro-4-[4-(methylamino)-4-oxobutoxy]benzenesulfonyl chloride?
3-chloro-4-[4-(methylamino)-4-oxobutoxy]benzenesulfonyl chloride has a molecular weight of 326.20 g/mol, XLogP of 2.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[4-(methylamino)-4-oxobutoxy]benzenesulfonyl chloride is sourced from PubChem (CID 82916549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).