3-(N-ethyl-3-methylanilino)-3-oxopropane-1-sulfonyl chloride

C12H16ClNO3S — CID 98489365

IUPAC3-(N-ethyl-3-methylanilino)-3-oxopropane-1-sulfonyl chloride
SMILESCCN(C(=O)CCS(=O)(=O)Cl)c1cccc(C)c1
InChIInChI=1S/C12H16ClNO3S/c1-3-14(11-6-4-5-10(2)9-11)12(15)7-8-18(13,16)17/h4-6,9H,3,7-8H2,1-2H3
InChIKeyRKHBGUSPJLENFD-UHFFFAOYSA-N
MW289.78 g/mol
LogP2.31
Rot. Bonds5

About 3-(N-ethyl-3-methylanilino)-3-oxopropane-1-sulfonyl chloride

3-(N-ethyl-3-methylanilino)-3-oxopropane-1-sulfonyl chloride (PubChem CID 98489365) has the molecular formula C12H16ClNO3S and a molecular weight of 289.78 g/mol. Its IUPAC name is 3-(N-ethyl-3-methylanilino)-3-oxopropane-1-sulfonyl chloride.

Molecular Properties

Compound Name3-(N-ethyl-3-methylanilino)-3-oxopropane-1-sulfonyl chloride
PubChem CID98489365
Molecular FormulaC12H16ClNO3S
Molecular Weight289.78 g/mol
Exact Mass289.05
IUPAC Name3-(N-ethyl-3-methylanilino)-3-oxopropane-1-sulfonyl chloride
SMILESCCN(C(=O)CCS(=O)(=O)Cl)c1cccc(C)c1
InChIInChI=1S/C12H16ClNO3S/c1-3-14(11-6-4-5-10(2)9-11)12(15)7-8-18(13,16)17/h4-6,9H,3,7-8H2,1-2H3
InChIKeyRKHBGUSPJLENFD-UHFFFAOYSA-N
XLogP2.31
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.78
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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ethyl 4-(N-ethyl-3-methylanilino)-4-oxobutanoate
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N-ethyl-N-(3-methylphenyl)-4-(4-methylphenyl)-4-oxobutanamide
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N-ethyl-2-(ethylsulfonylamino)-N-(3-methylphenyl)acetamide
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N-ethyl-3-(N-ethylanilino)-N-(3-methylphenyl)propanamide
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CID 17226000
3-[butyl(methyl)amino]-N-ethyl-N-(3-methylphenyl)propanamide
CID 109032470
N-ethyl-N,2-bis(3-methylphenyl)acetamide
CID 113099036
2-(N-acetyl-3-methylanilino)-N-ethyl-N-(3-methylphenyl)acetamide
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N-ethyl-2-(2-ethyl-N-methylsulfonylanilino)-N-(3-methylphenyl)acetamide
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CID 113153695

Frequently Asked Questions

What is the IUPAC name of 3-(N-ethyl-3-methylanilino)-3-oxopropane-1-sulfonyl chloride?
The IUPAC name of 3-(N-ethyl-3-methylanilino)-3-oxopropane-1-sulfonyl chloride (CID 98489365) is 3-(N-ethyl-3-methylanilino)-3-oxopropane-1-sulfonyl chloride.
What is the SMILES notation for 3-(N-ethyl-3-methylanilino)-3-oxopropane-1-sulfonyl chloride?
The canonical SMILES for 3-(N-ethyl-3-methylanilino)-3-oxopropane-1-sulfonyl chloride is CCN(C(=O)CCS(=O)(=O)Cl)c1cccc(C)c1.
What is the InChIKey of 3-(N-ethyl-3-methylanilino)-3-oxopropane-1-sulfonyl chloride?
The InChIKey is RKHBGUSPJLENFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO3S/c1-3-14(11-6-4-5-10(2)9-11)12(15)7-8-18(13,16)17/h4-6,9H,3,7-8H2,1-2H3.
What are the key properties of 3-(N-ethyl-3-methylanilino)-3-oxopropane-1-sulfonyl chloride?
3-(N-ethyl-3-methylanilino)-3-oxopropane-1-sulfonyl chloride has a molecular weight of 289.78 g/mol, XLogP of 2.31, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-ethyl-3-methylanilino)-3-oxopropane-1-sulfonyl chloride is sourced from PubChem (CID 98489365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).