ethyl 4-[(4-butoxyphenyl)sulfonylamino]butanoate

C16H25NO5S — CID 3867578

IUPACethyl 4-[(4-butoxyphenyl)sulfonylamino]butanoate
SMILESCCCCOc1ccc(S(=O)(=O)NCCCC(=O)OCC)cc1
InChIInChI=1S/C16H25NO5S/c1-3-5-13-22-14-8-10-15(11-9-14)23(19,20)17-12-6-7-16(18)21-4-2/h8-11,17H,3-7,12-13H2,1-2H3
InChIKeyCRNMEZYPTVJMDE-UHFFFAOYSA-N
MW343.45 g/mol
LogP2.49
Rot. Bonds11

About ethyl 4-[(4-butoxyphenyl)sulfonylamino]butanoate

ethyl 4-[(4-butoxyphenyl)sulfonylamino]butanoate (PubChem CID 3867578) has the molecular formula C16H25NO5S and a molecular weight of 343.45 g/mol. Its IUPAC name is ethyl 4-[(4-butoxyphenyl)sulfonylamino]butanoate.

Molecular Properties

Compound Nameethyl 4-[(4-butoxyphenyl)sulfonylamino]butanoate
PubChem CID3867578
Molecular FormulaC16H25NO5S
Molecular Weight343.45 g/mol
Exact Mass343.15
IUPAC Nameethyl 4-[(4-butoxyphenyl)sulfonylamino]butanoate
SMILESCCCCOc1ccc(S(=O)(=O)NCCCC(=O)OCC)cc1
InChIInChI=1S/C16H25NO5S/c1-3-5-13-22-14-8-10-15(11-9-14)23(19,20)17-12-6-7-16(18)21-4-2/h8-11,17H,3-7,12-13H2,1-2H3
InChIKeyCRNMEZYPTVJMDE-UHFFFAOYSA-N
XLogP2.49
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 52.49
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

4-butoxy-N-pentylbenzenesulfonamide
CID 139844176
2-(4-methylphenoxy)ethyl 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
CID 35792619
ethyl 4-[(4-carbamothioylphenyl)sulfonylamino]butanoate
CID 64576394
2-(4-propoxyphenoxy)ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate
CID 55322667
N-[2-(methylamino)ethyl]-4-pentoxybenzenesulfonamide
CID 119973145
ethyl 4-[(3-bromo-4-chlorophenyl)sulfonylamino]butanoate
CID 106545378
ethyl 4-[(3-methoxyphenyl)sulfonylamino]butanoate
CID 81259857
4-[2-(ethylamino)ethoxy]-N-pentylbenzenesulfonamide
CID 106058279
ethyl 3-[(4-fluorophenyl)sulfonylamino]propanoate
CID 3823010
6-[(4-ethoxyphenyl)sulfonylamino]hexanoic acid
CID 43237660
4-ethoxy-N-(3-hydroxypropyl)benzenesulfonamide
CID 6460242
ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate
CID 43008756

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-butoxyphenyl)sulfonylamino]butanoate?
The IUPAC name of ethyl 4-[(4-butoxyphenyl)sulfonylamino]butanoate (CID 3867578) is ethyl 4-[(4-butoxyphenyl)sulfonylamino]butanoate.
What is the SMILES notation for ethyl 4-[(4-butoxyphenyl)sulfonylamino]butanoate?
The canonical SMILES for ethyl 4-[(4-butoxyphenyl)sulfonylamino]butanoate is CCCCOc1ccc(S(=O)(=O)NCCCC(=O)OCC)cc1.
What is the InChIKey of ethyl 4-[(4-butoxyphenyl)sulfonylamino]butanoate?
The InChIKey is CRNMEZYPTVJMDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO5S/c1-3-5-13-22-14-8-10-15(11-9-14)23(19,20)17-12-6-7-16(18)21-4-2/h8-11,17H,3-7,12-13H2,1-2H3.
What are the key properties of ethyl 4-[(4-butoxyphenyl)sulfonylamino]butanoate?
ethyl 4-[(4-butoxyphenyl)sulfonylamino]butanoate has a molecular weight of 343.45 g/mol, XLogP of 2.49, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-butoxyphenyl)sulfonylamino]butanoate is sourced from PubChem (CID 3867578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).