2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxo-N-(4-propan-2-yloxyphenyl)ethanesulfonamide;hydrochloride

C17H28ClN3O4S — CID 120808278

IUPAC2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxo-N-(4-propan-2-yloxyphenyl)ethanesulfonamide;hydrochloride
SMILESCC(C)Oc1ccc(NS(=O)(=O)CC(=O)N2CCC(C)(CN)C2)cc1.Cl
InChIInChI=1S/C17H27N3O4S.ClH/c1-13(2)24-15-6-4-14(5-7-15)19-25(22,23)10-16(21)20-9-8-17(3,11-18)12-20;/h4-7,13,19H,8-12,18H2,1-3H3;1H
InChIKeyLTHVIQZWNWFLET-UHFFFAOYSA-N
MW405.95 g/mol
LogP1.83
Rot. Bonds7

About 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxo-N-(4-propan-2-yloxyphenyl)ethanesulfonamide;hydrochloride

2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxo-N-(4-propan-2-yloxyphenyl)ethanesulfonamide;hydrochloride (PubChem CID 120808278) has the molecular formula C17H28ClN3O4S and a molecular weight of 405.95 g/mol. Its IUPAC name is 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxo-N-(4-propan-2-yloxyphenyl)ethanesulfonamide;hydrochloride.

Molecular Properties

Compound Name2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxo-N-(4-propan-2-yloxyphenyl)ethanesulfonamide;hydrochloride
PubChem CID120808278
Molecular FormulaC17H28ClN3O4S
Molecular Weight405.95 g/mol
Exact Mass405.15
IUPAC Name2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxo-N-(4-propan-2-yloxyphenyl)ethanesulfonamide;hydrochloride
SMILESCC(C)Oc1ccc(NS(=O)(=O)CC(=O)N2CCC(C)(CN)C2)cc1.Cl
InChIInChI=1S/C17H27N3O4S.ClH/c1-13(2)24-15-6-4-14(5-7-15)19-25(22,23)10-16(21)20-9-8-17(3,11-18)12-20;/h4-7,13,19H,8-12,18H2,1-3H3;1H
InChIKeyLTHVIQZWNWFLET-UHFFFAOYSA-N
XLogP1.83
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.95
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-oxo-2-piperazin-1-yl-N-(4-propan-2-yloxyphenyl)ethanesulfonamide
CID 119401538
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2-methylpropylsulfonyl)ethanone
CID 120810105
5-methyl-1-[2-[(4-propan-2-yloxyphenyl)sulfamoyl]acetyl]piperidine-3-carboxylic acid
CID 122118589
[3-methyl-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]methanamine
CID 120777080
2-[3-(methanesulfonamido)piperidin-1-yl]-2-oxo-N-(4-propan-2-yloxyphenyl)ethanesulfonamide
CID 55967104
N-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 120805043
N-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]-2-ethoxyethanesulfonamide;hydrochloride
CID 120805326
2-methyl-N-[1-[2-[(4-propan-2-yloxyphenyl)sulfamoyl]acetyl]piperidin-4-yl]benzamide
CID 55962836
[3-methyl-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]methanamine;hydrochloride
CID 120772784
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(2-propan-2-yloxyphenyl)methanone
CID 120804729
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-5-(4-methylsulfonylphenoxy)pentan-1-one;hydrochloride
CID 120807342
N-(2-piperazin-1-ylethyl)-2-[(4-propan-2-yloxyphenyl)sulfamoyl]acetamide;hydrochloride
CID 119446567

Frequently Asked Questions

What is the IUPAC name of 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxo-N-(4-propan-2-yloxyphenyl)ethanesulfonamide;hydrochloride?
The IUPAC name of 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxo-N-(4-propan-2-yloxyphenyl)ethanesulfonamide;hydrochloride (CID 120808278) is 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxo-N-(4-propan-2-yloxyphenyl)ethanesulfonamide;hydrochloride.
What is the SMILES notation for 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxo-N-(4-propan-2-yloxyphenyl)ethanesulfonamide;hydrochloride?
The canonical SMILES for 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxo-N-(4-propan-2-yloxyphenyl)ethanesulfonamide;hydrochloride is CC(C)Oc1ccc(NS(=O)(=O)CC(=O)N2CCC(C)(CN)C2)cc1.Cl.
What is the InChIKey of 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxo-N-(4-propan-2-yloxyphenyl)ethanesulfonamide;hydrochloride?
The InChIKey is LTHVIQZWNWFLET-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O4S.ClH/c1-13(2)24-15-6-4-14(5-7-15)19-25(22,23)10-16(21)20-9-8-17(3,11-18)12-20;/h4-7,13,19H,8-12,18H2,1-3H3;1H.
What are the key properties of 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxo-N-(4-propan-2-yloxyphenyl)ethanesulfonamide;hydrochloride?
2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxo-N-(4-propan-2-yloxyphenyl)ethanesulfonamide;hydrochloride has a molecular weight of 405.95 g/mol, XLogP of 1.83, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxo-N-(4-propan-2-yloxyphenyl)ethanesulfonamide;hydrochloride is sourced from PubChem (CID 120808278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).