2-[benzenesulfonyl(ethyl)amino]ethyl octanoate

C18H29NO4S — CID 98197872

IUPAC2-[benzenesulfonyl(ethyl)amino]ethyl octanoate
SMILESCCCCCCCC(=O)OCCN(CC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H29NO4S/c1-3-5-6-7-11-14-18(20)23-16-15-19(4-2)24(21,22)17-12-9-8-10-13-17/h8-10,12-13H,3-7,11,14-16H2,1-2H3
InChIKeyHBOQUUVMUDFHDO-UHFFFAOYSA-N
MW355.50 g/mol
LogP3.60
Rot. Bonds12

About 2-[benzenesulfonyl(ethyl)amino]ethyl octanoate

2-[benzenesulfonyl(ethyl)amino]ethyl octanoate (PubChem CID 98197872) has the molecular formula C18H29NO4S and a molecular weight of 355.50 g/mol. Its IUPAC name is 2-[benzenesulfonyl(ethyl)amino]ethyl octanoate.

Molecular Properties

Compound Name2-[benzenesulfonyl(ethyl)amino]ethyl octanoate
PubChem CID98197872
Molecular FormulaC18H29NO4S
Molecular Weight355.50 g/mol
Exact Mass355.18
IUPAC Name2-[benzenesulfonyl(ethyl)amino]ethyl octanoate
SMILESCCCCCCCC(=O)OCCN(CC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H29NO4S/c1-3-5-6-7-11-14-18(20)23-16-15-19(4-2)24(21,22)17-12-9-8-10-13-17/h8-10,12-13H,3-7,11,14-16H2,1-2H3
InChIKeyHBOQUUVMUDFHDO-UHFFFAOYSA-N
XLogP3.60
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.50
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(benzenesulfonyloxy)-2-oxoethyl] decanoate
CID 22164590
2-phenoxyethyl pentadecanoate
CID 21424175
benzenesulfonyl docosanoate
CID 140514307
2-phenoxyethyl undecanoate
CID 54508523
(3-oxo-3-phenylpropyl) octadecanoate
CID 57115638
heptyl 6-(N-ethylanilino)-6-oxohexanoate
CID 91711017
3-[ethyl-(4-hexylphenyl)sulfonylamino]propanoic acid
CID 84557829
decyl 5-phenylpentanoate
CID 91723581
CID 172802375
CID 172802375
5-phenylpentyl octanoate
CID 102283660
1-O-decyl 10-O-(3-phenylpropyl) decanedioate
CID 91710196
6-O-phenyl 1-O-undecyl hexanedioate
CID 91713633

Frequently Asked Questions

What is the IUPAC name of 2-[benzenesulfonyl(ethyl)amino]ethyl octanoate?
The IUPAC name of 2-[benzenesulfonyl(ethyl)amino]ethyl octanoate (CID 98197872) is 2-[benzenesulfonyl(ethyl)amino]ethyl octanoate.
What is the SMILES notation for 2-[benzenesulfonyl(ethyl)amino]ethyl octanoate?
The canonical SMILES for 2-[benzenesulfonyl(ethyl)amino]ethyl octanoate is CCCCCCCC(=O)OCCN(CC)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[benzenesulfonyl(ethyl)amino]ethyl octanoate?
The InChIKey is HBOQUUVMUDFHDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO4S/c1-3-5-6-7-11-14-18(20)23-16-15-19(4-2)24(21,22)17-12-9-8-10-13-17/h8-10,12-13H,3-7,11,14-16H2,1-2H3.
What are the key properties of 2-[benzenesulfonyl(ethyl)amino]ethyl octanoate?
2-[benzenesulfonyl(ethyl)amino]ethyl octanoate has a molecular weight of 355.50 g/mol, XLogP of 3.60, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzenesulfonyl(ethyl)amino]ethyl octanoate is sourced from PubChem (CID 98197872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).