[3-methyl-1-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride

C16H26ClN3O4S2 — CID 120777223

IUPAC[3-methyl-1-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
SMILESCC1(CN)CCN(S(=O)(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)C1.Cl
InChIInChI=1S/C16H25N3O4S2.ClH/c1-16(12-17)8-11-19(13-16)25(22,23)15-6-4-14(5-7-15)24(20,21)18-9-2-3-10-18;/h4-7H,2-3,8-13,17H2,1H3;1H
InChIKeyGIRQRSBBGWAVMD-UHFFFAOYSA-N
MW423.99 g/mol
LogP1.25
Rot. Bonds5

About [3-methyl-1-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride

[3-methyl-1-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride (PubChem CID 120777223) has the molecular formula C16H26ClN3O4S2 and a molecular weight of 423.99 g/mol. Its IUPAC name is [3-methyl-1-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride.

Molecular Properties

Compound Name[3-methyl-1-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
PubChem CID120777223
Molecular FormulaC16H26ClN3O4S2
Molecular Weight423.99 g/mol
Exact Mass423.11
IUPAC Name[3-methyl-1-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
SMILESCC1(CN)CCN(S(=O)(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)C1.Cl
InChIInChI=1S/C16H25N3O4S2.ClH/c1-16(12-17)8-11-19(13-16)25(22,23)15-6-4-14(5-7-15)24(20,21)18-9-2-3-10-18;/h4-7H,2-3,8-13,17H2,1H3;1H
InChIKeyGIRQRSBBGWAVMD-UHFFFAOYSA-N
XLogP1.25
TPSA100.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.99
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(benzenesulfonyl)-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120777513
4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylbenzonitrile
CID 120777230
1-[4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylphenyl]-N,N-dimethylmethanamine
CID 120876960
[1-(4-bromo-3-chlorophenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120778219
[3-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120777409
[3-methyl-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]methanamine
CID 120777080
N-[4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylphenyl]-N-methylacetamide;hydrochloride
CID 120777447
ethyl 4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylbenzoate;hydrochloride
CID 120777681
[1-(3,4-difluorophenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine
CID 120777526
[1-(3-fluoro-4-methylphenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120777837
[1-(3-chloro-4-methylsulfanylphenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120777209
[1-(4-bromo-3-fluorophenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120777755

Frequently Asked Questions

What is the IUPAC name of [3-methyl-1-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride?
The IUPAC name of [3-methyl-1-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride (CID 120777223) is [3-methyl-1-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride.
What is the SMILES notation for [3-methyl-1-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride?
The canonical SMILES for [3-methyl-1-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride is CC1(CN)CCN(S(=O)(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)C1.Cl.
What is the InChIKey of [3-methyl-1-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride?
The InChIKey is GIRQRSBBGWAVMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O4S2.ClH/c1-16(12-17)8-11-19(13-16)25(22,23)15-6-4-14(5-7-15)24(20,21)18-9-2-3-10-18;/h4-7H,2-3,8-13,17H2,1H3;1H.
What are the key properties of [3-methyl-1-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride?
[3-methyl-1-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride has a molecular weight of 423.99 g/mol, XLogP of 1.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-1-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride is sourced from PubChem (CID 120777223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).