ethyl 4-[(3-bromo-4-chlorophenyl)sulfonylamino]butanoate

C12H15BrClNO4S — CID 106545378

IUPACethyl 4-[(3-bromo-4-chlorophenyl)sulfonylamino]butanoate
SMILESCCOC(=O)CCCNS(=O)(=O)c1ccc(Cl)c(Br)c1
InChIInChI=1S/C12H15BrClNO4S/c1-2-19-12(16)4-3-7-15-20(17,18)9-5-6-11(14)10(13)8-9/h5-6,8,15H,2-4,7H2,1H3
InChIKeyBWOSCEKRAKPKBX-UHFFFAOYSA-N
MW384.68 g/mol
LogP2.72
Rot. Bonds7

About ethyl 4-[(3-bromo-4-chlorophenyl)sulfonylamino]butanoate

ethyl 4-[(3-bromo-4-chlorophenyl)sulfonylamino]butanoate (PubChem CID 106545378) has the molecular formula C12H15BrClNO4S and a molecular weight of 384.68 g/mol. Its IUPAC name is ethyl 4-[(3-bromo-4-chlorophenyl)sulfonylamino]butanoate.

Molecular Properties

Compound Nameethyl 4-[(3-bromo-4-chlorophenyl)sulfonylamino]butanoate
PubChem CID106545378
Molecular FormulaC12H15BrClNO4S
Molecular Weight384.68 g/mol
Exact Mass382.96
IUPAC Nameethyl 4-[(3-bromo-4-chlorophenyl)sulfonylamino]butanoate
SMILESCCOC(=O)CCCNS(=O)(=O)c1ccc(Cl)c(Br)c1
InChIInChI=1S/C12H15BrClNO4S/c1-2-19-12(16)4-3-7-15-20(17,18)9-5-6-11(14)10(13)8-9/h5-6,8,15H,2-4,7H2,1H3
InChIKeyBWOSCEKRAKPKBX-UHFFFAOYSA-N
XLogP2.72
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.68
LogP ≤ 52.72
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

3-[(3-bromo-4-chlorophenyl)sulfonylamino]-N,N-dimethylpropanamide
CID 106545570
ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate
CID 43008756
3-[(3-bromo-4-chlorophenyl)sulfonylamino]propanoic acid
CID 106605107
3-bromo-N-(5-bromopentyl)-4-chlorobenzenesulfonamide
CID 107323027
ethyl 4-[(3-methoxyphenyl)sulfonylamino]butanoate
CID 81259857
ethyl 4-[(4-carbamothioylphenyl)sulfonylamino]butanoate
CID 64576394
ethyl 4-[(4-butoxyphenyl)sulfonylamino]butanoate
CID 3867578
3-bromo-4-chloro-N-[2-(ethylamino)ethyl]benzenesulfonamide;hydrochloride
CID 120708859
3-bromo-4-chloro-N-[2-(diethylamino)ethyl]benzenesulfonamide
CID 106545043
ethyl 4-[(4-chloro-2-methoxyphenyl)sulfonylamino]butanoate
CID 60716385
ethyl 4-[[4-(4,5-dichloro-6-oxopyridazin-1-yl)phenyl]sulfonylamino]butanoate
CID 43053510
3-bromo-4-chloro-N-(7-methyloctyl)benzenesulfonamide
CID 106612008

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3-bromo-4-chlorophenyl)sulfonylamino]butanoate?
The IUPAC name of ethyl 4-[(3-bromo-4-chlorophenyl)sulfonylamino]butanoate (CID 106545378) is ethyl 4-[(3-bromo-4-chlorophenyl)sulfonylamino]butanoate.
What is the SMILES notation for ethyl 4-[(3-bromo-4-chlorophenyl)sulfonylamino]butanoate?
The canonical SMILES for ethyl 4-[(3-bromo-4-chlorophenyl)sulfonylamino]butanoate is CCOC(=O)CCCNS(=O)(=O)c1ccc(Cl)c(Br)c1.
What is the InChIKey of ethyl 4-[(3-bromo-4-chlorophenyl)sulfonylamino]butanoate?
The InChIKey is BWOSCEKRAKPKBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrClNO4S/c1-2-19-12(16)4-3-7-15-20(17,18)9-5-6-11(14)10(13)8-9/h5-6,8,15H,2-4,7H2,1H3.
What are the key properties of ethyl 4-[(3-bromo-4-chlorophenyl)sulfonylamino]butanoate?
ethyl 4-[(3-bromo-4-chlorophenyl)sulfonylamino]butanoate has a molecular weight of 384.68 g/mol, XLogP of 2.72, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3-bromo-4-chlorophenyl)sulfonylamino]butanoate is sourced from PubChem (CID 106545378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).