butyl 2-[(3-chloro-4-methylphenyl)sulfonylamino]acetate

C13H18ClNO4S — CID 3376681

IUPACbutyl 2-[(3-chloro-4-methylphenyl)sulfonylamino]acetate
SMILESCCCCOC(=O)CNS(=O)(=O)c1ccc(C)c(Cl)c1
InChIInChI=1S/C13H18ClNO4S/c1-3-4-7-19-13(16)9-15-20(17,18)11-6-5-10(2)12(14)8-11/h5-6,8,15H,3-4,7,9H2,1-2H3
InChIKeyODLHFOOCSAHTIQ-UHFFFAOYSA-N
MW319.81 g/mol
LogP2.27
Rot. Bonds7

About butyl 2-[(3-chloro-4-methylphenyl)sulfonylamino]acetate

butyl 2-[(3-chloro-4-methylphenyl)sulfonylamino]acetate (PubChem CID 3376681) has the molecular formula C13H18ClNO4S and a molecular weight of 319.81 g/mol. Its IUPAC name is butyl 2-[(3-chloro-4-methylphenyl)sulfonylamino]acetate.

Molecular Properties

Compound Namebutyl 2-[(3-chloro-4-methylphenyl)sulfonylamino]acetate
PubChem CID3376681
Molecular FormulaC13H18ClNO4S
Molecular Weight319.81 g/mol
Exact Mass319.06
IUPAC Namebutyl 2-[(3-chloro-4-methylphenyl)sulfonylamino]acetate
SMILESCCCCOC(=O)CNS(=O)(=O)c1ccc(C)c(Cl)c1
InChIInChI=1S/C13H18ClNO4S/c1-3-4-7-19-13(16)9-15-20(17,18)11-6-5-10(2)12(14)8-11/h5-6,8,15H,3-4,7,9H2,1-2H3
InChIKeyODLHFOOCSAHTIQ-UHFFFAOYSA-N
XLogP2.27
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.81
LogP ≤ 52.27
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

[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 8925331
N-(3-aminopropyl)-3-chloro-4-methylbenzenesulfonamide;hydrochloride
CID 119962113
methyl 2-[[2-[(3-chloro-4-methylphenyl)sulfonylamino]acetyl]amino]-4-methylpentanoate
CID 3781843
2-[2-[(3,4-dimethylphenyl)sulfonylamino]acetyl]oxyethyl benzoate
CID 42977014
(1-amino-1-oxopropan-2-yl) 2-[(3,4-dichlorophenyl)sulfonylamino]acetate
CID 46794901
N-(3-chloro-4-methylphenyl)-2-[(3,4-dimethylphenyl)sulfonylamino]acetamide
CID 112998194
butyl 2-[(2,5-dimethoxyphenyl)sulfonylamino]acetate
CID 3688922
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 7570026
2-(3-methylphenoxy)ethyl 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 7234461
butyl 5-chlorosulfonyl-2-methylbenzoate
CID 65397685
ethyl 2-[(5-chloro-2-methylphenyl)sulfonylamino]acetate
CID 54921322
(3,3-dimethyl-2-oxobutyl) 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 7234571

Frequently Asked Questions

What is the IUPAC name of butyl 2-[(3-chloro-4-methylphenyl)sulfonylamino]acetate?
The IUPAC name of butyl 2-[(3-chloro-4-methylphenyl)sulfonylamino]acetate (CID 3376681) is butyl 2-[(3-chloro-4-methylphenyl)sulfonylamino]acetate.
What is the SMILES notation for butyl 2-[(3-chloro-4-methylphenyl)sulfonylamino]acetate?
The canonical SMILES for butyl 2-[(3-chloro-4-methylphenyl)sulfonylamino]acetate is CCCCOC(=O)CNS(=O)(=O)c1ccc(C)c(Cl)c1.
What is the InChIKey of butyl 2-[(3-chloro-4-methylphenyl)sulfonylamino]acetate?
The InChIKey is ODLHFOOCSAHTIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO4S/c1-3-4-7-19-13(16)9-15-20(17,18)11-6-5-10(2)12(14)8-11/h5-6,8,15H,3-4,7,9H2,1-2H3.
What are the key properties of butyl 2-[(3-chloro-4-methylphenyl)sulfonylamino]acetate?
butyl 2-[(3-chloro-4-methylphenyl)sulfonylamino]acetate has a molecular weight of 319.81 g/mol, XLogP of 2.27, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[(3-chloro-4-methylphenyl)sulfonylamino]acetate is sourced from PubChem (CID 3376681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).