4-(3-amino-3-oxopropoxy)-2-methyl-5-propan-2-ylbenzenesulfonyl chloride

C13H18ClNO4S — CID 82910616

IUPAC4-(3-amino-3-oxopropoxy)-2-methyl-5-propan-2-ylbenzenesulfonyl chloride
SMILESCc1cc(OCCC(N)=O)c(C(C)C)cc1S(=O)(=O)Cl
InChIInChI=1S/C13H18ClNO4S/c1-8(2)10-7-12(20(14,17)18)9(3)6-11(10)19-5-4-13(15)16/h6-8H,4-5H2,1-3H3,(H2,15,16)
InChIKeyXKDDHMNOFYUQBD-UHFFFAOYSA-N
MW319.81 g/mol
LogP2.30
Rot. Bonds6

About 4-(3-amino-3-oxopropoxy)-2-methyl-5-propan-2-ylbenzenesulfonyl chloride

4-(3-amino-3-oxopropoxy)-2-methyl-5-propan-2-ylbenzenesulfonyl chloride (PubChem CID 82910616) has the molecular formula C13H18ClNO4S and a molecular weight of 319.81 g/mol. Its IUPAC name is 4-(3-amino-3-oxopropoxy)-2-methyl-5-propan-2-ylbenzenesulfonyl chloride.

Molecular Properties

Compound Name4-(3-amino-3-oxopropoxy)-2-methyl-5-propan-2-ylbenzenesulfonyl chloride
PubChem CID82910616
Molecular FormulaC13H18ClNO4S
Molecular Weight319.81 g/mol
Exact Mass319.06
IUPAC Name4-(3-amino-3-oxopropoxy)-2-methyl-5-propan-2-ylbenzenesulfonyl chloride
SMILESCc1cc(OCCC(N)=O)c(C(C)C)cc1S(=O)(=O)Cl
InChIInChI=1S/C13H18ClNO4S/c1-8(2)10-7-12(20(14,17)18)9(3)6-11(10)19-5-4-13(15)16/h6-8H,4-5H2,1-3H3,(H2,15,16)
InChIKeyXKDDHMNOFYUQBD-UHFFFAOYSA-N
XLogP2.30
TPSA86.46 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 ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-5-propan-2-yl-4-(3,3,3-trifluoropropoxy)benzenesulfonyl chloride
CID 64553762
4-but-2-ynoxy-2-methyl-5-propan-2-ylbenzenesulfonyl chloride
CID 82909797
4-(3-amino-2-methyl-3-oxopropoxy)-2,5-dimethylbenzenesulfonyl chloride
CID 82910628
3-(4-bromo-2-propan-2-ylphenoxy)propanamide
CID 115401946
2-(3-amino-3-oxopropoxy)-5-bromo-3-methylbenzenesulfonyl chloride
CID 82921454
4-(2-methoxyethoxy)-2,5-dimethylbenzenesulfonyl chloride
CID 43134390
2,5-dimethyl-4-[2-(2-methylpropoxy)ethoxy]benzenesulfonyl chloride
CID 106451024
2,5-dimethyl-4-propoxybenzenesulfonyl chloride
CID 43134395
2-methoxy-4-methyl-5-propan-2-ylbenzenesulfonyl chloride
CID 50876030
4-butoxy-5-methyl-2-propan-2-ylbenzenesulfonyl chloride
CID 81004742
2-methyl-4-(3-methylbut-2-enoxy)-5-propan-2-ylbenzenesulfonamide
CID 82921411
5-methyl-4-(2-methylsulfonylethoxy)-2-propan-2-ylbenzenesulfonyl chloride
CID 80999631

Frequently Asked Questions

What is the IUPAC name of 4-(3-amino-3-oxopropoxy)-2-methyl-5-propan-2-ylbenzenesulfonyl chloride?
The IUPAC name of 4-(3-amino-3-oxopropoxy)-2-methyl-5-propan-2-ylbenzenesulfonyl chloride (CID 82910616) is 4-(3-amino-3-oxopropoxy)-2-methyl-5-propan-2-ylbenzenesulfonyl chloride.
What is the SMILES notation for 4-(3-amino-3-oxopropoxy)-2-methyl-5-propan-2-ylbenzenesulfonyl chloride?
The canonical SMILES for 4-(3-amino-3-oxopropoxy)-2-methyl-5-propan-2-ylbenzenesulfonyl chloride is Cc1cc(OCCC(N)=O)c(C(C)C)cc1S(=O)(=O)Cl.
What is the InChIKey of 4-(3-amino-3-oxopropoxy)-2-methyl-5-propan-2-ylbenzenesulfonyl chloride?
The InChIKey is XKDDHMNOFYUQBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO4S/c1-8(2)10-7-12(20(14,17)18)9(3)6-11(10)19-5-4-13(15)16/h6-8H,4-5H2,1-3H3,(H2,15,16).
What are the key properties of 4-(3-amino-3-oxopropoxy)-2-methyl-5-propan-2-ylbenzenesulfonyl chloride?
4-(3-amino-3-oxopropoxy)-2-methyl-5-propan-2-ylbenzenesulfonyl chloride has a molecular weight of 319.81 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-amino-3-oxopropoxy)-2-methyl-5-propan-2-ylbenzenesulfonyl chloride is sourced from PubChem (CID 82910616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).