4-(dipropylamino)-2-ethyl-5-methylsulfonylbenzoyl chloride

C16H24ClNO3S — CID 18930169

IUPAC4-(dipropylamino)-2-ethyl-5-methylsulfonylbenzoyl chloride
SMILESCCCN(CCC)c1cc(CC)c(C(=O)Cl)cc1S(C)(=O)=O
InChIInChI=1S/C16H24ClNO3S/c1-5-8-18(9-6-2)14-10-12(7-3)13(16(17)19)11-15(14)22(4,20)21/h10-11H,5-9H2,1-4H3
InChIKeyDCTSLZREPCARQL-UHFFFAOYSA-N
MW345.89 g/mol
LogP3.66
Rot. Bonds8

About 4-(dipropylamino)-2-ethyl-5-methylsulfonylbenzoyl chloride

4-(dipropylamino)-2-ethyl-5-methylsulfonylbenzoyl chloride (PubChem CID 18930169) has the molecular formula C16H24ClNO3S and a molecular weight of 345.89 g/mol. Its IUPAC name is 4-(dipropylamino)-2-ethyl-5-methylsulfonylbenzoyl chloride.

Molecular Properties

Compound Name4-(dipropylamino)-2-ethyl-5-methylsulfonylbenzoyl chloride
PubChem CID18930169
Molecular FormulaC16H24ClNO3S
Molecular Weight345.89 g/mol
Exact Mass345.12
IUPAC Name4-(dipropylamino)-2-ethyl-5-methylsulfonylbenzoyl chloride
SMILESCCCN(CCC)c1cc(CC)c(C(=O)Cl)cc1S(C)(=O)=O
InChIInChI=1S/C16H24ClNO3S/c1-5-8-18(9-6-2)14-10-12(7-3)13(16(17)19)11-15(14)22(4,20)21/h10-11H,5-9H2,1-4H3
InChIKeyDCTSLZREPCARQL-UHFFFAOYSA-N
XLogP3.66
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.89
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(dipropylamino)-2-ethyl-5-methylsulfonylbenzoyl chloride?
The IUPAC name of 4-(dipropylamino)-2-ethyl-5-methylsulfonylbenzoyl chloride (CID 18930169) is 4-(dipropylamino)-2-ethyl-5-methylsulfonylbenzoyl chloride.
What is the SMILES notation for 4-(dipropylamino)-2-ethyl-5-methylsulfonylbenzoyl chloride?
The canonical SMILES for 4-(dipropylamino)-2-ethyl-5-methylsulfonylbenzoyl chloride is CCCN(CCC)c1cc(CC)c(C(=O)Cl)cc1S(C)(=O)=O.
What is the InChIKey of 4-(dipropylamino)-2-ethyl-5-methylsulfonylbenzoyl chloride?
The InChIKey is DCTSLZREPCARQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClNO3S/c1-5-8-18(9-6-2)14-10-12(7-3)13(16(17)19)11-15(14)22(4,20)21/h10-11H,5-9H2,1-4H3.
What are the key properties of 4-(dipropylamino)-2-ethyl-5-methylsulfonylbenzoyl chloride?
4-(dipropylamino)-2-ethyl-5-methylsulfonylbenzoyl chloride has a molecular weight of 345.89 g/mol, XLogP of 3.66, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dipropylamino)-2-ethyl-5-methylsulfonylbenzoyl chloride is sourced from PubChem (CID 18930169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).