3-(N-(2-chloroacetyl)-2-ethyl-6-methylanilino)propane-1-sulfonic acid

C14H20ClNO4S — CID 57055307

IUPAC3-(N-(2-chloroacetyl)-2-ethyl-6-methylanilino)propane-1-sulfonic acid
SMILESCCc1cccc(C)c1N(CCCS(=O)(=O)O)C(=O)CCl
InChIInChI=1S/C14H20ClNO4S/c1-3-12-7-4-6-11(2)14(12)16(13(17)10-15)8-5-9-21(18,19)20/h4,6-7H,3,5,8-10H2,1-2H3,(H,18,19,20)
InChIKeyKDEWYDZZHILRPH-UHFFFAOYSA-N
MW333.84 g/mol
LogP2.41
Rot. Bonds7

About 3-(N-(2-chloroacetyl)-2-ethyl-6-methylanilino)propane-1-sulfonic acid

3-(N-(2-chloroacetyl)-2-ethyl-6-methylanilino)propane-1-sulfonic acid (PubChem CID 57055307) has the molecular formula C14H20ClNO4S and a molecular weight of 333.84 g/mol. Its IUPAC name is 3-(N-(2-chloroacetyl)-2-ethyl-6-methylanilino)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(N-(2-chloroacetyl)-2-ethyl-6-methylanilino)propane-1-sulfonic acid
PubChem CID57055307
Molecular FormulaC14H20ClNO4S
Molecular Weight333.84 g/mol
Exact Mass333.08
IUPAC Name3-(N-(2-chloroacetyl)-2-ethyl-6-methylanilino)propane-1-sulfonic acid
SMILESCCc1cccc(C)c1N(CCCS(=O)(=O)O)C(=O)CCl
InChIInChI=1S/C14H20ClNO4S/c1-3-12-7-4-6-11(2)14(12)16(13(17)10-15)8-5-9-21(18,19)20/h4,6-7H,3,5,8-10H2,1-2H3,(H,18,19,20)
InChIKeyKDEWYDZZHILRPH-UHFFFAOYSA-N
XLogP2.41
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.84
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-(N-(2-chloroacetyl)-2-ethyl-6-methylanilino)-N-hydroxy-N-methylacetamide
CID 12810720
2-[N-(ethoxymethyl)-2-ethyl-6-methylanilino]-2-oxoethanesulfonic acid
CID 6426848
2-(N-(2-chloroacetyl)-2-ethyl-6-methylanilino)-N-ethylacetamide
CID 154104180
2-chloro-N-(2,6-diethylphenyl)-N-ethylacetamide
CID 163807844
2-chloro-N-(2,6-diethylphenyl)-N-(2-phenoxyethyl)acetamide
CID 12769785
2-[N-(1-ethoxyethyl)-2-ethyl-6-methylanilino]-2-oxoethanesulfonic acid
CID 102092432
2-chloro-N-[(N-(2-chloroacetyl)-2,6-diethylanilino)methyl]acetamide
CID 154317163
N-(butoxymethyl)-2-chloro-N-(2,6-dimethylphenyl)acetamide
CID 11312129
N-(2-tert-butyl-6-ethylphenyl)-2-chloro-N-(chloromethyl)acetamide
CID 19873472
2-chloro-N-(diethoxyphosphorylmethyl)-N-(2,6-diethylphenyl)acetamide
CID 15685142
2,2-dichloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide
CID 154731362
N-[2-(2-ethyl-6-methyl-N-methylsulfonylanilino)ethyl]-2-methylpropanamide
CID 113069288

Frequently Asked Questions

What is the IUPAC name of 3-(N-(2-chloroacetyl)-2-ethyl-6-methylanilino)propane-1-sulfonic acid?
The IUPAC name of 3-(N-(2-chloroacetyl)-2-ethyl-6-methylanilino)propane-1-sulfonic acid (CID 57055307) is 3-(N-(2-chloroacetyl)-2-ethyl-6-methylanilino)propane-1-sulfonic acid.
What is the SMILES notation for 3-(N-(2-chloroacetyl)-2-ethyl-6-methylanilino)propane-1-sulfonic acid?
The canonical SMILES for 3-(N-(2-chloroacetyl)-2-ethyl-6-methylanilino)propane-1-sulfonic acid is CCc1cccc(C)c1N(CCCS(=O)(=O)O)C(=O)CCl.
What is the InChIKey of 3-(N-(2-chloroacetyl)-2-ethyl-6-methylanilino)propane-1-sulfonic acid?
The InChIKey is KDEWYDZZHILRPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO4S/c1-3-12-7-4-6-11(2)14(12)16(13(17)10-15)8-5-9-21(18,19)20/h4,6-7H,3,5,8-10H2,1-2H3,(H,18,19,20).
What are the key properties of 3-(N-(2-chloroacetyl)-2-ethyl-6-methylanilino)propane-1-sulfonic acid?
3-(N-(2-chloroacetyl)-2-ethyl-6-methylanilino)propane-1-sulfonic acid has a molecular weight of 333.84 g/mol, XLogP of 2.41, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-(2-chloroacetyl)-2-ethyl-6-methylanilino)propane-1-sulfonic acid is sourced from PubChem (CID 57055307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).