ethyl 4-[(4-chloro-2-methoxyphenyl)sulfonylamino]butanoate

C13H18ClNO5S — CID 60716385

IUPACethyl 4-[(4-chloro-2-methoxyphenyl)sulfonylamino]butanoate
SMILESCCOC(=O)CCCNS(=O)(=O)c1ccc(Cl)cc1OC
InChIInChI=1S/C13H18ClNO5S/c1-3-20-13(16)5-4-8-15-21(17,18)12-7-6-10(14)9-11(12)19-2/h6-7,9,15H,3-5,8H2,1-2H3
InChIKeyPNGLIZGKHZMVIF-UHFFFAOYSA-N
MW335.81 g/mol
LogP1.97
Rot. Bonds8

About ethyl 4-[(4-chloro-2-methoxyphenyl)sulfonylamino]butanoate

ethyl 4-[(4-chloro-2-methoxyphenyl)sulfonylamino]butanoate (PubChem CID 60716385) has the molecular formula C13H18ClNO5S and a molecular weight of 335.81 g/mol. Its IUPAC name is ethyl 4-[(4-chloro-2-methoxyphenyl)sulfonylamino]butanoate.

Molecular Properties

Compound Nameethyl 4-[(4-chloro-2-methoxyphenyl)sulfonylamino]butanoate
PubChem CID60716385
Molecular FormulaC13H18ClNO5S
Molecular Weight335.81 g/mol
Exact Mass335.06
IUPAC Nameethyl 4-[(4-chloro-2-methoxyphenyl)sulfonylamino]butanoate
SMILESCCOC(=O)CCCNS(=O)(=O)c1ccc(Cl)cc1OC
InChIInChI=1S/C13H18ClNO5S/c1-3-20-13(16)5-4-8-15-21(17,18)12-7-6-10(14)9-11(12)19-2/h6-7,9,15H,3-5,8H2,1-2H3
InChIKeyPNGLIZGKHZMVIF-UHFFFAOYSA-N
XLogP1.97
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.81
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(4-chloro-2-methoxyphenyl)sulfonylamino]acetate
CID 54921408
4-chloro-N-(3-hydroxypropyl)-2-methoxybenzenesulfonamide
CID 43501480
4-chloro-N-(2-hydroxyethyl)-2-methoxybenzenesulfonamide
CID 43501996
4-[(4-chloro-2-methylphenyl)sulfonylamino]butanoic acid
CID 43361160
(2S)-3-[(4-chloro-2-methoxyphenyl)sulfonylamino]-2-hydroxypropanoic acid
CID 104935815
ethyl 3-[(5-bromo-2-methoxyphenyl)sulfonylamino]propanoate
CID 3787204
ethyl 4-[(3-bromo-4-chlorophenyl)sulfonylamino]butanoate
CID 106545378
ethyl 4-[(5-amino-3-fluoro-2-methylphenyl)sulfonylamino]butanoate
CID 79901838
ethyl 4-[(3-methoxyphenyl)sulfonylamino]butanoate
CID 81259857
ethyl 2-[(5-chloro-2-methylphenyl)sulfonylamino]acetate
CID 54921322
ethyl 4-(2-amino-4-chloroanilino)butanoate
CID 64575580
ethyl 2-[(2-amino-4-chlorophenyl)sulfonylamino]acetate
CID 60812241

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-chloro-2-methoxyphenyl)sulfonylamino]butanoate?
The IUPAC name of ethyl 4-[(4-chloro-2-methoxyphenyl)sulfonylamino]butanoate (CID 60716385) is ethyl 4-[(4-chloro-2-methoxyphenyl)sulfonylamino]butanoate.
What is the SMILES notation for ethyl 4-[(4-chloro-2-methoxyphenyl)sulfonylamino]butanoate?
The canonical SMILES for ethyl 4-[(4-chloro-2-methoxyphenyl)sulfonylamino]butanoate is CCOC(=O)CCCNS(=O)(=O)c1ccc(Cl)cc1OC.
What is the InChIKey of ethyl 4-[(4-chloro-2-methoxyphenyl)sulfonylamino]butanoate?
The InChIKey is PNGLIZGKHZMVIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO5S/c1-3-20-13(16)5-4-8-15-21(17,18)12-7-6-10(14)9-11(12)19-2/h6-7,9,15H,3-5,8H2,1-2H3.
What are the key properties of ethyl 4-[(4-chloro-2-methoxyphenyl)sulfonylamino]butanoate?
ethyl 4-[(4-chloro-2-methoxyphenyl)sulfonylamino]butanoate has a molecular weight of 335.81 g/mol, XLogP of 1.97, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-chloro-2-methoxyphenyl)sulfonylamino]butanoate is sourced from PubChem (CID 60716385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).