2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]acetyl chloride

C12H14ClNO3S — CID 102026013

IUPAC2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]acetyl chloride
SMILESC=CCN(CC(=O)Cl)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C12H14ClNO3S/c1-3-8-14(9-12(13)15)18(16,17)11-6-4-10(2)5-7-11/h3-7H,1,8-9H2,2H3
InChIKeyTYCKBRFJRJQDMK-UHFFFAOYSA-N
MW287.77 g/mol
LogP1.94
Rot. Bonds6

About 2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]acetyl chloride

2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]acetyl chloride (PubChem CID 102026013) has the molecular formula C12H14ClNO3S and a molecular weight of 287.77 g/mol. Its IUPAC name is 2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]acetyl chloride.

Molecular Properties

Compound Name2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]acetyl chloride
PubChem CID102026013
Molecular FormulaC12H14ClNO3S
Molecular Weight287.77 g/mol
Exact Mass287.04
IUPAC Name2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]acetyl chloride
SMILESC=CCN(CC(=O)Cl)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C12H14ClNO3S/c1-3-8-14(9-12(13)15)18(16,17)11-6-4-10(2)5-7-11/h3-7H,1,8-9H2,2H3
InChIKeyTYCKBRFJRJQDMK-UHFFFAOYSA-N
XLogP1.94
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.77
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[but-3-enyl-(4-methylphenyl)sulfonylamino]acetyl chloride
CID 102026014
ethyl 2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]acetate
CID 11587455
4-methyl-N-(3-oxobutyl)-N-prop-2-enylbenzenesulfonamide
CID 102089023
N-(4-hydroxybut-2-ynyl)-4-methyl-N-prop-2-enylbenzenesulfonamide
CID 11011363
2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]-N-[(1R)-1-phenylethyl]acetamide
CID 2482590
N-[2-(benzenesulfonyl)buta-2,3-dienyl]-4-methyl-N-prop-2-enylbenzenesulfonamide
CID 11003970
N-(2,2-dimethyl-3-oxopropyl)-4-methyl-N-prop-2-enylbenzenesulfonamide
CID 10494105
4-methyl-N-[(E)-pent-2-en-4-ynyl]-N-prop-2-enylbenzenesulfonamide
CID 102262070
2-[(4-ethylphenyl)sulfonyl-prop-2-enylamino]acetic acid
CID 79261866
N-(2-methylcyclohexyl)-2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]acetamide
CID 4786607
methyl 4-[(4-methylphenyl)sulfonyl-prop-2-enylamino]but-2-ynoate
CID 101353324
2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]ethyl trifluoromethanesulfonate
CID 44632313

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]acetyl chloride?
The IUPAC name of 2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]acetyl chloride (CID 102026013) is 2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]acetyl chloride.
What is the SMILES notation for 2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]acetyl chloride?
The canonical SMILES for 2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]acetyl chloride is C=CCN(CC(=O)Cl)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]acetyl chloride?
The InChIKey is TYCKBRFJRJQDMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO3S/c1-3-8-14(9-12(13)15)18(16,17)11-6-4-10(2)5-7-11/h3-7H,1,8-9H2,2H3.
What are the key properties of 2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]acetyl chloride?
2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]acetyl chloride has a molecular weight of 287.77 g/mol, XLogP of 1.94, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]acetyl chloride is sourced from PubChem (CID 102026013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).