[4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylphenyl]-morpholin-4-ylmethanone;hydrochloride

C17H26ClN3O4S — CID 120777983

IUPAC[4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylphenyl]-morpholin-4-ylmethanone;hydrochloride
SMILESCC1(CN)CCN(S(=O)(=O)c2ccc(C(=O)N3CCOCC3)cc2)C1.Cl
InChIInChI=1S/C17H25N3O4S.ClH/c1-17(12-18)6-7-20(13-17)25(22,23)15-4-2-14(3-5-15)16(21)19-8-10-24-11-9-19;/h2-5H,6-13,18H2,1H3;1H
InChIKeyMYIOVHSCPGTXEX-UHFFFAOYSA-N
MW403.93 g/mol
LogP0.94
Rot. Bonds4

About [4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylphenyl]-morpholin-4-ylmethanone;hydrochloride

[4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylphenyl]-morpholin-4-ylmethanone;hydrochloride (PubChem CID 120777983) has the molecular formula C17H26ClN3O4S and a molecular weight of 403.93 g/mol. Its IUPAC name is [4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylphenyl]-morpholin-4-ylmethanone;hydrochloride.

Molecular Properties

Compound Name[4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylphenyl]-morpholin-4-ylmethanone;hydrochloride
PubChem CID120777983
Molecular FormulaC17H26ClN3O4S
Molecular Weight403.93 g/mol
Exact Mass403.13
IUPAC Name[4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylphenyl]-morpholin-4-ylmethanone;hydrochloride
SMILESCC1(CN)CCN(S(=O)(=O)c2ccc(C(=O)N3CCOCC3)cc2)C1.Cl
InChIInChI=1S/C17H25N3O4S.ClH/c1-17(12-18)6-7-20(13-17)25(22,23)15-4-2-14(3-5-15)16(21)19-8-10-24-11-9-19;/h2-5H,6-13,18H2,1H3;1H
InChIKeyMYIOVHSCPGTXEX-UHFFFAOYSA-N
XLogP0.94
TPSA92.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.93
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylbenzoate;hydrochloride
CID 120777681
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]methanone;hydrochloride
CID 120808738
[1-(benzenesulfonyl)-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120777513
4-[4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]phenyl]sulfonylpiperazin-2-one;hydrochloride
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N-[4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylphenyl]-N-methylacetamide;hydrochloride
CID 120777447
[4-(aminomethyl)-4-methylpiperidin-1-yl]-(4-methylsulfonylphenyl)methanone
CID 107160093
4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-N-(2,2,2-trifluoroethyl)benzamide
CID 120777238
4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylbenzonitrile
CID 120777230
[4-[4-(methylaminomethyl)piperidin-1-yl]sulfonylphenyl]-morpholin-4-ylmethanone;hydrochloride
CID 119978011
1-[4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylphenyl]-N,N-dimethylmethanamine
CID 120876960
[3-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120777409
4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-N-tert-butylbenzenesulfonamide;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of [4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylphenyl]-morpholin-4-ylmethanone;hydrochloride?
The IUPAC name of [4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylphenyl]-morpholin-4-ylmethanone;hydrochloride (CID 120777983) is [4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylphenyl]-morpholin-4-ylmethanone;hydrochloride.
What is the SMILES notation for [4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylphenyl]-morpholin-4-ylmethanone;hydrochloride?
The canonical SMILES for [4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylphenyl]-morpholin-4-ylmethanone;hydrochloride is CC1(CN)CCN(S(=O)(=O)c2ccc(C(=O)N3CCOCC3)cc2)C1.Cl.
What is the InChIKey of [4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylphenyl]-morpholin-4-ylmethanone;hydrochloride?
The InChIKey is MYIOVHSCPGTXEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O4S.ClH/c1-17(12-18)6-7-20(13-17)25(22,23)15-4-2-14(3-5-15)16(21)19-8-10-24-11-9-19;/h2-5H,6-13,18H2,1H3;1H.
What are the key properties of [4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylphenyl]-morpholin-4-ylmethanone;hydrochloride?
[4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylphenyl]-morpholin-4-ylmethanone;hydrochloride has a molecular weight of 403.93 g/mol, XLogP of 0.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylphenyl]-morpholin-4-ylmethanone;hydrochloride is sourced from PubChem (CID 120777983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).