2-[but-3-enyl-(4-methylphenyl)sulfonylamino]acetyl chloride

C13H16ClNO3S — CID 102026014

IUPAC2-[but-3-enyl-(4-methylphenyl)sulfonylamino]acetyl chloride
SMILESC=CCCN(CC(=O)Cl)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H16ClNO3S/c1-3-4-9-15(10-13(14)16)19(17,18)12-7-5-11(2)6-8-12/h3,5-8H,1,4,9-10H2,2H3
InChIKeyIUBMUYVSXWTYHA-UHFFFAOYSA-N
MW301.80 g/mol
LogP2.33
Rot. Bonds7

About 2-[but-3-enyl-(4-methylphenyl)sulfonylamino]acetyl chloride

2-[but-3-enyl-(4-methylphenyl)sulfonylamino]acetyl chloride (PubChem CID 102026014) has the molecular formula C13H16ClNO3S and a molecular weight of 301.80 g/mol. Its IUPAC name is 2-[but-3-enyl-(4-methylphenyl)sulfonylamino]acetyl chloride.

Molecular Properties

Compound Name2-[but-3-enyl-(4-methylphenyl)sulfonylamino]acetyl chloride
PubChem CID102026014
Molecular FormulaC13H16ClNO3S
Molecular Weight301.80 g/mol
Exact Mass301.05
IUPAC Name2-[but-3-enyl-(4-methylphenyl)sulfonylamino]acetyl chloride
SMILESC=CCCN(CC(=O)Cl)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H16ClNO3S/c1-3-4-9-15(10-13(14)16)19(17,18)12-7-5-11(2)6-8-12/h3,5-8H,1,4,9-10H2,2H3
InChIKeyIUBMUYVSXWTYHA-UHFFFAOYSA-N
XLogP2.33
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.80
LogP ≤ 52.33
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-[(4-methylphenyl)sulfonyl-prop-2-enylamino]acetyl chloride
CID 102026013
N-(2-fluoroprop-2-enyl)-4-methyl-N-undec-10-enylbenzenesulfonamide
CID 16723589
2-[3-[carboxymethyl-(4-methylphenyl)sulfonylamino]propyl-(4-methylphenyl)sulfonylamino]acetic acid
CID 71676651
4-methyl-N-(3-oxobutyl)-N-prop-2-enylbenzenesulfonamide
CID 102089023
N-but-3-enyl-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide
CID 135077522
N-but-2-ynyl-N-hex-5-enyl-4-methylbenzenesulfonamide
CID 101013408
ethyl 2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]acetate
CID 11587455
2-[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]-N-prop-2-enylacetamide
CID 2284883
2,2,2-trichloro-N-(4-methylphenyl)sulfonyl-N-oct-7-enylacetamide
CID 10741129
N,N-bis(3-chloropropyl)-4-methylbenzenesulfonamide
CID 11012755
ethyl 2-[(4-nitrophenyl)sulfonyl-pent-4-enylamino]acetate
CID 11111061
ethyl 2-[butyl-(4-methylphenyl)sulfonylamino]acetate
CID 131719040

Frequently Asked Questions

What is the IUPAC name of 2-[but-3-enyl-(4-methylphenyl)sulfonylamino]acetyl chloride?
The IUPAC name of 2-[but-3-enyl-(4-methylphenyl)sulfonylamino]acetyl chloride (CID 102026014) is 2-[but-3-enyl-(4-methylphenyl)sulfonylamino]acetyl chloride.
What is the SMILES notation for 2-[but-3-enyl-(4-methylphenyl)sulfonylamino]acetyl chloride?
The canonical SMILES for 2-[but-3-enyl-(4-methylphenyl)sulfonylamino]acetyl chloride is C=CCCN(CC(=O)Cl)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2-[but-3-enyl-(4-methylphenyl)sulfonylamino]acetyl chloride?
The InChIKey is IUBMUYVSXWTYHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3S/c1-3-4-9-15(10-13(14)16)19(17,18)12-7-5-11(2)6-8-12/h3,5-8H,1,4,9-10H2,2H3.
What are the key properties of 2-[but-3-enyl-(4-methylphenyl)sulfonylamino]acetyl chloride?
2-[but-3-enyl-(4-methylphenyl)sulfonylamino]acetyl chloride has a molecular weight of 301.80 g/mol, XLogP of 2.33, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[but-3-enyl-(4-methylphenyl)sulfonylamino]acetyl chloride is sourced from PubChem (CID 102026014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).