[1-[5-chloro-2-(oxolan-3-ylmethoxy)phenyl]sulfonylpyrrolidin-3-yl]methanamine;hydrochloride

C16H24Cl2N2O4S — CID 120708475

IUPAC[1-[5-chloro-2-(oxolan-3-ylmethoxy)phenyl]sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
SMILESCl.NCC1CCN(S(=O)(=O)c2cc(Cl)ccc2OCC2CCOC2)C1
InChIInChI=1S/C16H23ClN2O4S.ClH/c17-14-1-2-15(23-11-13-4-6-22-10-13)16(7-14)24(20,21)19-5-3-12(8-18)9-19;/h1-2,7,12-13H,3-6,8-11,18H2;1H
InChIKeyQSFPCGIYZDUGQM-UHFFFAOYSA-N
MW411.35 g/mol
LogP2.15
Rot. Bonds6

About [1-[5-chloro-2-(oxolan-3-ylmethoxy)phenyl]sulfonylpyrrolidin-3-yl]methanamine;hydrochloride

[1-[5-chloro-2-(oxolan-3-ylmethoxy)phenyl]sulfonylpyrrolidin-3-yl]methanamine;hydrochloride (PubChem CID 120708475) has the molecular formula C16H24Cl2N2O4S and a molecular weight of 411.35 g/mol. Its IUPAC name is [1-[5-chloro-2-(oxolan-3-ylmethoxy)phenyl]sulfonylpyrrolidin-3-yl]methanamine;hydrochloride.

Molecular Properties

Compound Name[1-[5-chloro-2-(oxolan-3-ylmethoxy)phenyl]sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
PubChem CID120708475
Molecular FormulaC16H24Cl2N2O4S
Molecular Weight411.35 g/mol
Exact Mass410.08
IUPAC Name[1-[5-chloro-2-(oxolan-3-ylmethoxy)phenyl]sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
SMILESCl.NCC1CCN(S(=O)(=O)c2cc(Cl)ccc2OCC2CCOC2)C1
InChIInChI=1S/C16H23ClN2O4S.ClH/c17-14-1-2-15(23-11-13-4-6-22-10-13)16(7-14)24(20,21)19-5-3-12(8-18)9-19;/h1-2,7,12-13H,3-6,8-11,18H2;1H
InChIKeyQSFPCGIYZDUGQM-UHFFFAOYSA-N
XLogP2.15
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.35
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-[5-chloro-2-(oxolan-3-ylmethoxy)phenyl]sulfonylpyrrolidin-2-yl]methanamine
CID 120711707
N-(3-aminopropyl)-5-chloro-2-(oxolan-3-ylmethoxy)benzenesulfonamide;hydrochloride
CID 120706793
N-(2-amino-2-cyclopropylethyl)-5-chloro-2-(oxolan-3-ylmethoxy)benzenesulfonamide;hydrochloride
CID 120713306
[4-chloro-2-(oxolan-3-ylmethoxy)phenyl]methanamine
CID 63081811
[1-(4-chlorophenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
CID 119971833
[1-[5-chloro-2-(cyclobutylmethoxy)phenyl]sulfonylpiperidin-2-yl]methanamine
CID 120708033
[1-(2-chloro-5-fluorophenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
CID 119972159
[1-(3-chlorophenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
CID 119971921
[1-(2,5-dichloro-4-methoxyphenyl)sulfonylpyrrolidin-3-yl]methanamine
CID 119972086
5-fluoro-2-(oxolan-3-ylmethoxy)benzenesulfonamide
CID 62104424
[1-(2-chlorophenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
CID 119972183
1-[5-chloro-2-(cyclobutylmethoxy)phenyl]sulfonyl-1,4-diazepane
CID 120707063

Frequently Asked Questions

What is the IUPAC name of [1-[5-chloro-2-(oxolan-3-ylmethoxy)phenyl]sulfonylpyrrolidin-3-yl]methanamine;hydrochloride?
The IUPAC name of [1-[5-chloro-2-(oxolan-3-ylmethoxy)phenyl]sulfonylpyrrolidin-3-yl]methanamine;hydrochloride (CID 120708475) is [1-[5-chloro-2-(oxolan-3-ylmethoxy)phenyl]sulfonylpyrrolidin-3-yl]methanamine;hydrochloride.
What is the SMILES notation for [1-[5-chloro-2-(oxolan-3-ylmethoxy)phenyl]sulfonylpyrrolidin-3-yl]methanamine;hydrochloride?
The canonical SMILES for [1-[5-chloro-2-(oxolan-3-ylmethoxy)phenyl]sulfonylpyrrolidin-3-yl]methanamine;hydrochloride is Cl.NCC1CCN(S(=O)(=O)c2cc(Cl)ccc2OCC2CCOC2)C1.
What is the InChIKey of [1-[5-chloro-2-(oxolan-3-ylmethoxy)phenyl]sulfonylpyrrolidin-3-yl]methanamine;hydrochloride?
The InChIKey is QSFPCGIYZDUGQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O4S.ClH/c17-14-1-2-15(23-11-13-4-6-22-10-13)16(7-14)24(20,21)19-5-3-12(8-18)9-19;/h1-2,7,12-13H,3-6,8-11,18H2;1H.
What are the key properties of [1-[5-chloro-2-(oxolan-3-ylmethoxy)phenyl]sulfonylpyrrolidin-3-yl]methanamine;hydrochloride?
[1-[5-chloro-2-(oxolan-3-ylmethoxy)phenyl]sulfonylpyrrolidin-3-yl]methanamine;hydrochloride has a molecular weight of 411.35 g/mol, XLogP of 2.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-chloro-2-(oxolan-3-ylmethoxy)phenyl]sulfonylpyrrolidin-3-yl]methanamine;hydrochloride is sourced from PubChem (CID 120708475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).