2,3,4,5,6-pentamethyl-N-[3-[3-(methylaminomethyl)pyrrolidin-1-yl]-3-oxopropyl]benzenesulfonamide;hydrochloride

C20H34ClN3O3S — CID 119542277

IUPAC2,3,4,5,6-pentamethyl-N-[3-[3-(methylaminomethyl)pyrrolidin-1-yl]-3-oxopropyl]benzenesulfonamide;hydrochloride
SMILESCNCC1CCN(C(=O)CCNS(=O)(=O)c2c(C)c(C)c(C)c(C)c2C)C1.Cl
InChIInChI=1S/C20H33N3O3S.ClH/c1-13-14(2)16(4)20(17(5)15(13)3)27(25,26)22-9-7-19(24)23-10-8-18(12-23)11-21-6;/h18,21-22H,7-12H2,1-6H3;1H
InChIKeyMKSMNVGWIUFQMI-UHFFFAOYSA-N
MW432.03 g/mol
LogP2.39
Rot. Bonds7

About 2,3,4,5,6-pentamethyl-N-[3-[3-(methylaminomethyl)pyrrolidin-1-yl]-3-oxopropyl]benzenesulfonamide;hydrochloride

2,3,4,5,6-pentamethyl-N-[3-[3-(methylaminomethyl)pyrrolidin-1-yl]-3-oxopropyl]benzenesulfonamide;hydrochloride (PubChem CID 119542277) has the molecular formula C20H34ClN3O3S and a molecular weight of 432.03 g/mol. Its IUPAC name is 2,3,4,5,6-pentamethyl-N-[3-[3-(methylaminomethyl)pyrrolidin-1-yl]-3-oxopropyl]benzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name2,3,4,5,6-pentamethyl-N-[3-[3-(methylaminomethyl)pyrrolidin-1-yl]-3-oxopropyl]benzenesulfonamide;hydrochloride
PubChem CID119542277
Molecular FormulaC20H34ClN3O3S
Molecular Weight432.03 g/mol
Exact Mass431.20
IUPAC Name2,3,4,5,6-pentamethyl-N-[3-[3-(methylaminomethyl)pyrrolidin-1-yl]-3-oxopropyl]benzenesulfonamide;hydrochloride
SMILESCNCC1CCN(C(=O)CCNS(=O)(=O)c2c(C)c(C)c(C)c(C)c2C)C1.Cl
InChIInChI=1S/C20H33N3O3S.ClH/c1-13-14(2)16(4)20(17(5)15(13)3)27(25,26)22-9-7-19(24)23-10-8-18(12-23)11-21-6;/h18,21-22H,7-12H2,1-6H3;1H
InChIKeyMKSMNVGWIUFQMI-UHFFFAOYSA-N
XLogP2.39
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.03
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[(3R)-3-aminopyrrolidin-1-yl]-3-oxopropyl]-2,3,4,5,6-pentamethylbenzenesulfonamide;hydrochloride
CID 119413364
N-[3-(3-aminopiperidin-1-yl)-3-oxopropyl]-2,3,4,5,6-pentamethylbenzenesulfonamide
CID 119381659
2,3,4,5,6-pentamethyl-N-[3-(2-methylmorpholin-4-yl)-3-oxopropyl]benzenesulfonamide
CID 51293304
1,2-dimethyl-N-[3-[4-(methylaminomethyl)piperidin-1-yl]-3-oxopropyl]imidazole-4-sulfonamide;hydrochloride
CID 119545803
N-[3-[4-(methylaminomethyl)piperidin-1-yl]-3-oxopropyl]-4-nitrobenzenesulfonamide;hydrochloride
CID 119543466
ethane;1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;molecular hydrogen
CID 144853305
1-[3-(methylaminomethyl)pyrrolidin-1-yl]-3-phenylpropan-1-one;hydrochloride
CID 119260619
2,3,5,6-tetramethyl-N-[3-(4-methylsulfonylpiperidin-1-yl)-3-oxopropyl]benzenesulfonamide
CID 90586392
2,3,4,5,6-pentamethyl-N-[3-oxo-3-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]propyl]benzenesulfonamide
CID 55440149
1-[3-(methylaminomethyl)piperidin-1-yl]-3-sulfanylpropan-1-one
CID 107024102
methyl 2-[1-[3-[(2,3,5,6-tetramethylphenyl)sulfonylamino]propanoyl]pyrrolidin-3-yl]sulfanylacetate
CID 86264262
3-(4-bromophenyl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119541459

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6-pentamethyl-N-[3-[3-(methylaminomethyl)pyrrolidin-1-yl]-3-oxopropyl]benzenesulfonamide;hydrochloride?
The IUPAC name of 2,3,4,5,6-pentamethyl-N-[3-[3-(methylaminomethyl)pyrrolidin-1-yl]-3-oxopropyl]benzenesulfonamide;hydrochloride (CID 119542277) is 2,3,4,5,6-pentamethyl-N-[3-[3-(methylaminomethyl)pyrrolidin-1-yl]-3-oxopropyl]benzenesulfonamide;hydrochloride.
What is the SMILES notation for 2,3,4,5,6-pentamethyl-N-[3-[3-(methylaminomethyl)pyrrolidin-1-yl]-3-oxopropyl]benzenesulfonamide;hydrochloride?
The canonical SMILES for 2,3,4,5,6-pentamethyl-N-[3-[3-(methylaminomethyl)pyrrolidin-1-yl]-3-oxopropyl]benzenesulfonamide;hydrochloride is CNCC1CCN(C(=O)CCNS(=O)(=O)c2c(C)c(C)c(C)c(C)c2C)C1.Cl.
What is the InChIKey of 2,3,4,5,6-pentamethyl-N-[3-[3-(methylaminomethyl)pyrrolidin-1-yl]-3-oxopropyl]benzenesulfonamide;hydrochloride?
The InChIKey is MKSMNVGWIUFQMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O3S.ClH/c1-13-14(2)16(4)20(17(5)15(13)3)27(25,26)22-9-7-19(24)23-10-8-18(12-23)11-21-6;/h18,21-22H,7-12H2,1-6H3;1H.
What are the key properties of 2,3,4,5,6-pentamethyl-N-[3-[3-(methylaminomethyl)pyrrolidin-1-yl]-3-oxopropyl]benzenesulfonamide;hydrochloride?
2,3,4,5,6-pentamethyl-N-[3-[3-(methylaminomethyl)pyrrolidin-1-yl]-3-oxopropyl]benzenesulfonamide;hydrochloride has a molecular weight of 432.03 g/mol, XLogP of 2.39, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6-pentamethyl-N-[3-[3-(methylaminomethyl)pyrrolidin-1-yl]-3-oxopropyl]benzenesulfonamide;hydrochloride is sourced from PubChem (CID 119542277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).