N-methyl-1-[1-(3-pyrrolidin-1-ylsulfonylphenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride

C16H26ClN3O4S2 — CID 119977852

IUPACN-methyl-1-[1-(3-pyrrolidin-1-ylsulfonylphenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
SMILESCNCC1CCN(S(=O)(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)C1.Cl
InChIInChI=1S/C16H25N3O4S2.ClH/c1-17-12-14-7-10-19(13-14)25(22,23)16-6-4-5-15(11-16)24(20,21)18-8-2-3-9-18;/h4-6,11,14,17H,2-3,7-10,12-13H2,1H3;1H
InChIKeyQUTXRYPEURDGJR-UHFFFAOYSA-N
MW423.99 g/mol
LogP1.12
Rot. Bonds6

About N-methyl-1-[1-(3-pyrrolidin-1-ylsulfonylphenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride

N-methyl-1-[1-(3-pyrrolidin-1-ylsulfonylphenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride (PubChem CID 119977852) has the molecular formula C16H26ClN3O4S2 and a molecular weight of 423.99 g/mol. Its IUPAC name is N-methyl-1-[1-(3-pyrrolidin-1-ylsulfonylphenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride.

Molecular Properties

Compound NameN-methyl-1-[1-(3-pyrrolidin-1-ylsulfonylphenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
PubChem CID119977852
Molecular FormulaC16H26ClN3O4S2
Molecular Weight423.99 g/mol
Exact Mass423.11
IUPAC NameN-methyl-1-[1-(3-pyrrolidin-1-ylsulfonylphenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
SMILESCNCC1CCN(S(=O)(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)C1.Cl
InChIInChI=1S/C16H25N3O4S2.ClH/c1-17-12-14-7-10-19(13-14)25(22,23)16-6-4-5-15(11-16)24(20,21)18-8-2-3-9-18;/h4-6,11,14,17H,2-3,7-10,12-13H2,1H3;1H
InChIKeyQUTXRYPEURDGJR-UHFFFAOYSA-N
XLogP1.12
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.99
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-(3-ethylsulfonylphenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine;hydrochloride
CID 119961100
1-[1-(3-iodophenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine;hydrochloride
CID 119961461
1-[1-(3-ethylphenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine;hydrochloride
CID 119961401
N,N-dimethyl-3-[3-(methylaminomethyl)piperidin-1-yl]sulfonylbenzenesulfonamide
CID 119960974
N-methyl-1-[1-(3-phenylphenyl)sulfonylpiperidin-3-yl]methanamine;hydrochloride
CID 120998970
1-[1-(benzenesulfonyl)piperidin-3-yl]-N-methylmethanamine
CID 61205850
1-[1-[3-(methoxymethyl)phenyl]sulfonylpyrrolidin-3-yl]-N-methylmethanamine
CID 119977844
N-methyl-1-(3-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperidin-4-amine;hydrochloride
CID 119980208
N-methyl-1-[(3S)-1-[3-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]methanamine
CID 124686558
1-[1-(3,4-difluorophenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine
CID 61204741
1-[1-(3-chloro-4-fluorophenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine
CID 63264060
1-[1-(4-bromophenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine;hydrochloride
CID 119977924

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[1-(3-pyrrolidin-1-ylsulfonylphenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride?
The IUPAC name of N-methyl-1-[1-(3-pyrrolidin-1-ylsulfonylphenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride (CID 119977852) is N-methyl-1-[1-(3-pyrrolidin-1-ylsulfonylphenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride.
What is the SMILES notation for N-methyl-1-[1-(3-pyrrolidin-1-ylsulfonylphenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride?
The canonical SMILES for N-methyl-1-[1-(3-pyrrolidin-1-ylsulfonylphenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride is CNCC1CCN(S(=O)(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)C1.Cl.
What is the InChIKey of N-methyl-1-[1-(3-pyrrolidin-1-ylsulfonylphenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride?
The InChIKey is QUTXRYPEURDGJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O4S2.ClH/c1-17-12-14-7-10-19(13-14)25(22,23)16-6-4-5-15(11-16)24(20,21)18-8-2-3-9-18;/h4-6,11,14,17H,2-3,7-10,12-13H2,1H3;1H.
What are the key properties of N-methyl-1-[1-(3-pyrrolidin-1-ylsulfonylphenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride?
N-methyl-1-[1-(3-pyrrolidin-1-ylsulfonylphenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride has a molecular weight of 423.99 g/mol, XLogP of 1.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[1-(3-pyrrolidin-1-ylsulfonylphenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride is sourced from PubChem (CID 119977852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).