4-[3-(methylamino)-3-oxopropoxy]-3-propan-2-ylbenzenesulfonyl chloride

C13H18ClNO4S — CID 82909574

IUPAC4-[3-(methylamino)-3-oxopropoxy]-3-propan-2-ylbenzenesulfonyl chloride
SMILESCNC(=O)CCOc1ccc(S(=O)(=O)Cl)cc1C(C)C
InChIInChI=1S/C13H18ClNO4S/c1-9(2)11-8-10(20(14,17)18)4-5-12(11)19-7-6-13(16)15-3/h4-5,8-9H,6-7H2,1-3H3,(H,15,16)
InChIKeyQQDLZCLVUJGYBY-UHFFFAOYSA-N
MW319.81 g/mol
LogP2.25
Rot. Bonds6

About 4-[3-(methylamino)-3-oxopropoxy]-3-propan-2-ylbenzenesulfonyl chloride

4-[3-(methylamino)-3-oxopropoxy]-3-propan-2-ylbenzenesulfonyl chloride (PubChem CID 82909574) has the molecular formula C13H18ClNO4S and a molecular weight of 319.81 g/mol. Its IUPAC name is 4-[3-(methylamino)-3-oxopropoxy]-3-propan-2-ylbenzenesulfonyl chloride.

Molecular Properties

Compound Name4-[3-(methylamino)-3-oxopropoxy]-3-propan-2-ylbenzenesulfonyl chloride
PubChem CID82909574
Molecular FormulaC13H18ClNO4S
Molecular Weight319.81 g/mol
Exact Mass319.06
IUPAC Name4-[3-(methylamino)-3-oxopropoxy]-3-propan-2-ylbenzenesulfonyl chloride
SMILESCNC(=O)CCOc1ccc(S(=O)(=O)Cl)cc1C(C)C
InChIInChI=1S/C13H18ClNO4S/c1-9(2)11-8-10(20(14,17)18)4-5-12(11)19-7-6-13(16)15-3/h4-5,8-9H,6-7H2,1-3H3,(H,15,16)
InChIKeyQQDLZCLVUJGYBY-UHFFFAOYSA-N
XLogP2.25
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.81
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-4-[4-(methylamino)-4-oxobutoxy]benzenesulfonyl chloride
CID 82916549
4-(2-ethylsulfonylethoxy)-3-propan-2-ylbenzenesulfonyl chloride
CID 61057681
3-propan-2-yl-4-(2-propan-2-yloxyethoxy)benzenesulfonyl chloride
CID 61484808
3-[4-chloro-2-[(1R)-1-hydroxyethyl]phenoxy]-N-methylpropanamide
CID 63364651
3-propan-2-yl-4-(2-pyrrolidin-1-ylethoxy)benzenesulfonyl chloride
CID 82913219
5-fluoro-2-[3-(methylamino)-3-oxopropoxy]benzenesulfonyl chloride
CID 82910105
4-(2,2-difluoroethoxy)-3-propan-2-ylbenzenesulfonyl chloride
CID 60922524
3,5-dibromo-4-[3-(methylamino)-3-oxopropoxy]benzenesulfonyl chloride
CID 82910242
3-propan-2-yl-4-(2,2,2-trifluoroethoxy)benzenesulfonyl chloride
CID 43247068
4-(cyclopropylmethoxy)-3-propan-2-ylbenzenesulfonyl chloride
CID 43560231
4-phenylmethoxy-3-propan-2-ylbenzenesulfonyl chloride
CID 43247067
3-[2-[(1S)-1-aminoethyl]-4-bromophenoxy]-N-methylpropanamide
CID 55191169

Frequently Asked Questions

What is the IUPAC name of 4-[3-(methylamino)-3-oxopropoxy]-3-propan-2-ylbenzenesulfonyl chloride?
The IUPAC name of 4-[3-(methylamino)-3-oxopropoxy]-3-propan-2-ylbenzenesulfonyl chloride (CID 82909574) is 4-[3-(methylamino)-3-oxopropoxy]-3-propan-2-ylbenzenesulfonyl chloride.
What is the SMILES notation for 4-[3-(methylamino)-3-oxopropoxy]-3-propan-2-ylbenzenesulfonyl chloride?
The canonical SMILES for 4-[3-(methylamino)-3-oxopropoxy]-3-propan-2-ylbenzenesulfonyl chloride is CNC(=O)CCOc1ccc(S(=O)(=O)Cl)cc1C(C)C.
What is the InChIKey of 4-[3-(methylamino)-3-oxopropoxy]-3-propan-2-ylbenzenesulfonyl chloride?
The InChIKey is QQDLZCLVUJGYBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO4S/c1-9(2)11-8-10(20(14,17)18)4-5-12(11)19-7-6-13(16)15-3/h4-5,8-9H,6-7H2,1-3H3,(H,15,16).
What are the key properties of 4-[3-(methylamino)-3-oxopropoxy]-3-propan-2-ylbenzenesulfonyl chloride?
4-[3-(methylamino)-3-oxopropoxy]-3-propan-2-ylbenzenesulfonyl chloride has a molecular weight of 319.81 g/mol, XLogP of 2.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(methylamino)-3-oxopropoxy]-3-propan-2-ylbenzenesulfonyl chloride is sourced from PubChem (CID 82909574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).