N-methyl-1-[1-[4-(3-methylbutoxy)phenyl]sulfonylpyrrolidin-2-yl]methanamine;hydrochloride

C17H29ClN2O3S — CID 119991195

IUPACN-methyl-1-[1-[4-(3-methylbutoxy)phenyl]sulfonylpyrrolidin-2-yl]methanamine;hydrochloride
SMILESCNCC1CCCN1S(=O)(=O)c1ccc(OCCC(C)C)cc1.Cl
InChIInChI=1S/C17H28N2O3S.ClH/c1-14(2)10-12-22-16-6-8-17(9-7-16)23(20,21)19-11-4-5-15(19)13-18-3;/h6-9,14-15,18H,4-5,10-13H2,1-3H3;1H
InChIKeyADGSFOVFWQGIQZ-UHFFFAOYSA-N
MW376.95 g/mol
LogP2.91
Rot. Bonds8

About N-methyl-1-[1-[4-(3-methylbutoxy)phenyl]sulfonylpyrrolidin-2-yl]methanamine;hydrochloride

N-methyl-1-[1-[4-(3-methylbutoxy)phenyl]sulfonylpyrrolidin-2-yl]methanamine;hydrochloride (PubChem CID 119991195) has the molecular formula C17H29ClN2O3S and a molecular weight of 376.95 g/mol. Its IUPAC name is N-methyl-1-[1-[4-(3-methylbutoxy)phenyl]sulfonylpyrrolidin-2-yl]methanamine;hydrochloride.

Molecular Properties

Compound NameN-methyl-1-[1-[4-(3-methylbutoxy)phenyl]sulfonylpyrrolidin-2-yl]methanamine;hydrochloride
PubChem CID119991195
Molecular FormulaC17H29ClN2O3S
Molecular Weight376.95 g/mol
Exact Mass376.16
IUPAC NameN-methyl-1-[1-[4-(3-methylbutoxy)phenyl]sulfonylpyrrolidin-2-yl]methanamine;hydrochloride
SMILESCNCC1CCCN1S(=O)(=O)c1ccc(OCCC(C)C)cc1.Cl
InChIInChI=1S/C17H28N2O3S.ClH/c1-14(2)10-12-22-16-6-8-17(9-7-16)23(20,21)19-11-4-5-15(19)13-18-3;/h6-9,14-15,18H,4-5,10-13H2,1-3H3;1H
InChIKeyADGSFOVFWQGIQZ-UHFFFAOYSA-N
XLogP2.91
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.95
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-methyl-1-[1-[4-(2-methylpropyl)phenyl]sulfonylpyrrolidin-2-yl]methanamine
CID 115316524
1-[1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine
CID 113285287
N-methyl-1-[1-(4-phenylphenyl)sulfonylpyrrolidin-2-yl]methanamine;hydrochloride
CID 119991254
[1-[4-(2-methylpropoxy)phenyl]sulfonylpyrrolidin-2-yl]methanol
CID 61408929
1-[4-(3-methylbutoxy)phenyl]sulfonylpiperidin-3-amine;hydrochloride
CID 119959783
[(2S)-1-(4-propoxyphenyl)sulfonylpyrrolidin-2-yl]methanol
CID 79028252
N-methyl-1-[1-[4-methyl-3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]methanamine;hydrochloride
CID 119990906
1-[1-(3-bromo-4-methoxyphenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine;hydrochloride
CID 119991298
N-methyl-1-[1-[4-(2-methylpropoxy)phenyl]sulfonylpiperidin-4-yl]methanamine;hydrochloride
CID 119978171
1-[1-(3-bromo-5-methoxyphenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine;hydrochloride
CID 120712156
2-methyl-5-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylisoindole-1,3-dione;hydrochloride
CID 119991239
methyl 2-methyl-5-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzoate;hydrochloride
CID 119991348

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[1-[4-(3-methylbutoxy)phenyl]sulfonylpyrrolidin-2-yl]methanamine;hydrochloride?
The IUPAC name of N-methyl-1-[1-[4-(3-methylbutoxy)phenyl]sulfonylpyrrolidin-2-yl]methanamine;hydrochloride (CID 119991195) is N-methyl-1-[1-[4-(3-methylbutoxy)phenyl]sulfonylpyrrolidin-2-yl]methanamine;hydrochloride.
What is the SMILES notation for N-methyl-1-[1-[4-(3-methylbutoxy)phenyl]sulfonylpyrrolidin-2-yl]methanamine;hydrochloride?
The canonical SMILES for N-methyl-1-[1-[4-(3-methylbutoxy)phenyl]sulfonylpyrrolidin-2-yl]methanamine;hydrochloride is CNCC1CCCN1S(=O)(=O)c1ccc(OCCC(C)C)cc1.Cl.
What is the InChIKey of N-methyl-1-[1-[4-(3-methylbutoxy)phenyl]sulfonylpyrrolidin-2-yl]methanamine;hydrochloride?
The InChIKey is ADGSFOVFWQGIQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O3S.ClH/c1-14(2)10-12-22-16-6-8-17(9-7-16)23(20,21)19-11-4-5-15(19)13-18-3;/h6-9,14-15,18H,4-5,10-13H2,1-3H3;1H.
What are the key properties of N-methyl-1-[1-[4-(3-methylbutoxy)phenyl]sulfonylpyrrolidin-2-yl]methanamine;hydrochloride?
N-methyl-1-[1-[4-(3-methylbutoxy)phenyl]sulfonylpyrrolidin-2-yl]methanamine;hydrochloride has a molecular weight of 376.95 g/mol, XLogP of 2.91, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[1-[4-(3-methylbutoxy)phenyl]sulfonylpyrrolidin-2-yl]methanamine;hydrochloride is sourced from PubChem (CID 119991195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).