[[4-(cyclopentylmethoxy)benzoyl]amino]methanesulfinic acid

C14H19NO4S — CID 174758918

IUPAC[[4-(cyclopentylmethoxy)benzoyl]amino]methanesulfinic acid
SMILESO=C(NCS(=O)O)c1ccc(OCC2CCCC2)cc1
InChIInChI=1S/C14H19NO4S/c16-14(15-10-20(17)18)12-5-7-13(8-6-12)19-9-11-3-1-2-4-11/h5-8,11H,1-4,9-10H2,(H,15,16)(H,17,18)
InChIKeyLYHJXHYHYJKNLI-UHFFFAOYSA-N
MW297.38 g/mol
LogP2.16
Rot. Bonds6

About [[4-(cyclopentylmethoxy)benzoyl]amino]methanesulfinic acid

[[4-(cyclopentylmethoxy)benzoyl]amino]methanesulfinic acid (PubChem CID 174758918) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is [[4-(cyclopentylmethoxy)benzoyl]amino]methanesulfinic acid.

Molecular Properties

Compound Name[[4-(cyclopentylmethoxy)benzoyl]amino]methanesulfinic acid
PubChem CID174758918
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC Name[[4-(cyclopentylmethoxy)benzoyl]amino]methanesulfinic acid
SMILESO=C(NCS(=O)O)c1ccc(OCC2CCCC2)cc1
InChIInChI=1S/C14H19NO4S/c16-14(15-10-20(17)18)12-5-7-13(8-6-12)19-9-11-3-1-2-4-11/h5-8,11H,1-4,9-10H2,(H,15,16)(H,17,18)
InChIKeyLYHJXHYHYJKNLI-UHFFFAOYSA-N
XLogP2.16
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-(cyclopropylmethoxy)benzoyl]amino]acetic acid
CID 66812671
4-(cyclopropylmethoxy)-N-ethylbenzamide
CID 60572461
4-(cyclohexylmethoxy)-N-[(4-hydroxypyrrolidin-3-yl)methyl]benzamide
CID 120943780
N-(3-amino-2-methylpropyl)-4-(cyclohexylmethoxy)benzamide;hydrochloride
CID 119996180
[4-[[4-(cyclohexylmethoxy)phenyl]methylcarbamoyl]phenyl] dihydrogen phosphate
CID 10812007
[4-(cyclopentylmethoxy)phenyl]-cyclopropylmethanone
CID 6482543
4-(cyclohexylmethoxy)-N-(2-pyrrolidin-3-ylethyl)benzamide
CID 119537467
4-(cyclohexylmethoxy)-N-(2-piperazin-1-ylethyl)benzamide
CID 119448595
4-(cyclopropylmethoxy)-N-[2-[(R)-phenylsulfinyl]ethyl]benzamide
CID 95618513
N-(cyclohexylmethyl)-4-prop-2-enoxybenzamide
CID 55570164
4-(cyclopropylmethoxy)-N-(3-hydroxy-4-methylpentyl)benzamide
CID 111461405
1-[4-(cyclobutylmethoxy)phenyl]propan-1-one
CID 65459422

Frequently Asked Questions

What is the IUPAC name of [[4-(cyclopentylmethoxy)benzoyl]amino]methanesulfinic acid?
The IUPAC name of [[4-(cyclopentylmethoxy)benzoyl]amino]methanesulfinic acid (CID 174758918) is [[4-(cyclopentylmethoxy)benzoyl]amino]methanesulfinic acid.
What is the SMILES notation for [[4-(cyclopentylmethoxy)benzoyl]amino]methanesulfinic acid?
The canonical SMILES for [[4-(cyclopentylmethoxy)benzoyl]amino]methanesulfinic acid is O=C(NCS(=O)O)c1ccc(OCC2CCCC2)cc1.
What is the InChIKey of [[4-(cyclopentylmethoxy)benzoyl]amino]methanesulfinic acid?
The InChIKey is LYHJXHYHYJKNLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4S/c16-14(15-10-20(17)18)12-5-7-13(8-6-12)19-9-11-3-1-2-4-11/h5-8,11H,1-4,9-10H2,(H,15,16)(H,17,18).
What are the key properties of [[4-(cyclopentylmethoxy)benzoyl]amino]methanesulfinic acid?
[[4-(cyclopentylmethoxy)benzoyl]amino]methanesulfinic acid has a molecular weight of 297.38 g/mol, XLogP of 2.16, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-(cyclopentylmethoxy)benzoyl]amino]methanesulfinic acid is sourced from PubChem (CID 174758918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).