3-methyl-4-[(2-propoxyacetyl)amino]benzenesulfonyl chloride

C12H16ClNO4S — CID 107938552

IUPAC3-methyl-4-[(2-propoxyacetyl)amino]benzenesulfonyl chloride
SMILESCCCOCC(=O)Nc1ccc(S(=O)(=O)Cl)cc1C
InChIInChI=1S/C12H16ClNO4S/c1-3-6-18-8-12(15)14-11-5-4-10(7-9(11)2)19(13,16)17/h4-5,7H,3,6,8H2,1-2H3,(H,14,15)
InChIKeyJEWFEZZKBOCVNX-UHFFFAOYSA-N
MW305.78 g/mol
LogP2.29
Rot. Bonds6

About 3-methyl-4-[(2-propoxyacetyl)amino]benzenesulfonyl chloride

3-methyl-4-[(2-propoxyacetyl)amino]benzenesulfonyl chloride (PubChem CID 107938552) has the molecular formula C12H16ClNO4S and a molecular weight of 305.78 g/mol. Its IUPAC name is 3-methyl-4-[(2-propoxyacetyl)amino]benzenesulfonyl chloride.

Molecular Properties

Compound Name3-methyl-4-[(2-propoxyacetyl)amino]benzenesulfonyl chloride
PubChem CID107938552
Molecular FormulaC12H16ClNO4S
Molecular Weight305.78 g/mol
Exact Mass305.05
IUPAC Name3-methyl-4-[(2-propoxyacetyl)amino]benzenesulfonyl chloride
SMILESCCCOCC(=O)Nc1ccc(S(=O)(=O)Cl)cc1C
InChIInChI=1S/C12H16ClNO4S/c1-3-6-18-8-12(15)14-11-5-4-10(7-9(11)2)19(13,16)17/h4-5,7H,3,6,8H2,1-2H3,(H,14,15)
InChIKeyJEWFEZZKBOCVNX-UHFFFAOYSA-N
XLogP2.29
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.78
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-methoxy-2-methylphenyl)-2-propoxyacetamide
CID 113230378
4-[(2-cyclobutylacetyl)amino]-3-methylbenzenesulfonyl chloride
CID 103162291
N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-2-propoxyacetamide
CID 107940419
N-(2,5-dichloro-4-methylphenyl)-2-propoxyacetamide
CID 103841314
4-[(2-ethoxyacetyl)amino]-3,5-dimethylbenzenesulfonyl chloride
CID 43097969
N-(2-methyl-4-sulfamoylphenyl)-2-(2,2,2-trifluoroethoxy)acetamide
CID 103208716
N-(5-methoxy-2-methylphenyl)-2-propoxyacetamide
CID 113256572
N-(2,6-dimethyl-3-pyridinyl)-2-propoxyacetamide
CID 103747540
propyl 5-chlorosulfonyl-2-methylbenzoate
CID 65398255
N-(2-methyl-4-sulfamoylphenyl)propanamide
CID 43133967
3-methyl-4-[3-(oxolan-2-yl)propanoylamino]benzenesulfonyl chloride
CID 65157203
4-[[2-(2-aminoethoxy)acetyl]amino]-N-ethyl-3-methylbenzamide
CID 79473931

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(2-propoxyacetyl)amino]benzenesulfonyl chloride?
The IUPAC name of 3-methyl-4-[(2-propoxyacetyl)amino]benzenesulfonyl chloride (CID 107938552) is 3-methyl-4-[(2-propoxyacetyl)amino]benzenesulfonyl chloride.
What is the SMILES notation for 3-methyl-4-[(2-propoxyacetyl)amino]benzenesulfonyl chloride?
The canonical SMILES for 3-methyl-4-[(2-propoxyacetyl)amino]benzenesulfonyl chloride is CCCOCC(=O)Nc1ccc(S(=O)(=O)Cl)cc1C.
What is the InChIKey of 3-methyl-4-[(2-propoxyacetyl)amino]benzenesulfonyl chloride?
The InChIKey is JEWFEZZKBOCVNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO4S/c1-3-6-18-8-12(15)14-11-5-4-10(7-9(11)2)19(13,16)17/h4-5,7H,3,6,8H2,1-2H3,(H,14,15).
What are the key properties of 3-methyl-4-[(2-propoxyacetyl)amino]benzenesulfonyl chloride?
3-methyl-4-[(2-propoxyacetyl)amino]benzenesulfonyl chloride has a molecular weight of 305.78 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(2-propoxyacetyl)amino]benzenesulfonyl chloride is sourced from PubChem (CID 107938552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).