[2-(butylsulfonylamino)-6-(4-pyridin-4-ylbutoxy)phenyl] propanoate

C22H30N2O5S — CID 175023085

IUPAC[2-(butylsulfonylamino)-6-(4-pyridin-4-ylbutoxy)phenyl] propanoate
SMILESCCCCS(=O)(=O)Nc1cccc(OCCCCc2ccncc2)c1OC(=O)CC
InChIInChI=1S/C22H30N2O5S/c1-3-5-17-30(26,27)24-19-10-8-11-20(22(19)29-21(25)4-2)28-16-7-6-9-18-12-14-23-15-13-18/h8,10-15,24H,3-7,9,16-17H2,1-2H3
InChIKeyRNWDKIRBTPZGHU-UHFFFAOYSA-N
MW434.56 g/mol
LogP4.34
Rot. Bonds13

About [2-(butylsulfonylamino)-6-(4-pyridin-4-ylbutoxy)phenyl] propanoate

[2-(butylsulfonylamino)-6-(4-pyridin-4-ylbutoxy)phenyl] propanoate (PubChem CID 175023085) has the molecular formula C22H30N2O5S and a molecular weight of 434.56 g/mol. Its IUPAC name is [2-(butylsulfonylamino)-6-(4-pyridin-4-ylbutoxy)phenyl] propanoate.

Molecular Properties

Compound Name[2-(butylsulfonylamino)-6-(4-pyridin-4-ylbutoxy)phenyl] propanoate
PubChem CID175023085
Molecular FormulaC22H30N2O5S
Molecular Weight434.56 g/mol
Exact Mass434.19
IUPAC Name[2-(butylsulfonylamino)-6-(4-pyridin-4-ylbutoxy)phenyl] propanoate
SMILESCCCCS(=O)(=O)Nc1cccc(OCCCCc2ccncc2)c1OC(=O)CC
InChIInChI=1S/C22H30N2O5S/c1-3-5-17-30(26,27)24-19-10-8-11-20(22(19)29-21(25)4-2)28-16-7-6-9-18-12-14-23-15-13-18/h8,10-15,24H,3-7,9,16-17H2,1-2H3
InChIKeyRNWDKIRBTPZGHU-UHFFFAOYSA-N
XLogP4.34
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.56
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-(butylsulfonylamino)-6-(4-pyridin-4-ylbutoxy)phenyl] propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3-nonoxy-2-propanoyloxyphenyl) propanoate
CID 90024592
(2-hexoxy-6-hydroxyphenyl) propanoate
CID 91538458
[2-ethoxy-6-[4-(3-methylsulfonyloxyphenyl)butoxy]phenyl] propanoate
CID 57006249
(2S)-2-(butylsulfonylamino)-3-[4-(4-pyridin-4-ylbutoxy)phenyl]propanoic acid
CID 10863000
4-pyridin-4-ylbutyl (2S)-2-(butylsulfonylamino)-3-[4-(4-pyridin-4-ylbutoxy)phenyl]propanoate
CID 175666295
[2-benzamido-6-[4-(pyrimidin-2-ylamino)butoxy]phenyl] propanoate;hydrochloride
CID 67661129
tert-butyl 4-[4-[2-(butylsulfonylamino)-3-propanoyloxyphenoxy]butyl]piperidine-1-carboxylate
CID 70101524
methyl 3-[2-(butylsulfonylamino)-6-hydroxyphenyl]propanoate
CID 174360458
[2-propanoyloxy-3-(4-propan-2-yloxybutoxy)phenyl] propanoate
CID 150642237
[2-(butoxycarbonylamino)-6-methoxyphenyl] propanoate
CID 150090664
(2-pentanoyloxy-3-pentoxyphenyl) pentanoate
CID 90032453
4-[2-(butylsulfonylamino)-4-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]butanoic acid
CID 70078678

Frequently Asked Questions

What is the IUPAC name of [2-(butylsulfonylamino)-6-(4-pyridin-4-ylbutoxy)phenyl] propanoate?
The IUPAC name of [2-(butylsulfonylamino)-6-(4-pyridin-4-ylbutoxy)phenyl] propanoate (CID 175023085) is [2-(butylsulfonylamino)-6-(4-pyridin-4-ylbutoxy)phenyl] propanoate.
What is the SMILES notation for [2-(butylsulfonylamino)-6-(4-pyridin-4-ylbutoxy)phenyl] propanoate?
The canonical SMILES for [2-(butylsulfonylamino)-6-(4-pyridin-4-ylbutoxy)phenyl] propanoate is CCCCS(=O)(=O)Nc1cccc(OCCCCc2ccncc2)c1OC(=O)CC.
What is the InChIKey of [2-(butylsulfonylamino)-6-(4-pyridin-4-ylbutoxy)phenyl] propanoate?
The InChIKey is RNWDKIRBTPZGHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O5S/c1-3-5-17-30(26,27)24-19-10-8-11-20(22(19)29-21(25)4-2)28-16-7-6-9-18-12-14-23-15-13-18/h8,10-15,24H,3-7,9,16-17H2,1-2H3.
What are the key properties of [2-(butylsulfonylamino)-6-(4-pyridin-4-ylbutoxy)phenyl] propanoate?
[2-(butylsulfonylamino)-6-(4-pyridin-4-ylbutoxy)phenyl] propanoate has a molecular weight of 434.56 g/mol, XLogP of 4.34, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(butylsulfonylamino)-6-(4-pyridin-4-ylbutoxy)phenyl] propanoate is sourced from PubChem (CID 175023085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).