1-(4-amino-5-ethylsulfonyl-2-methoxyphenyl)-3-(1-methylpyrrolidin-2-yl)propan-1-one

C17H26N2O4S — CID 158295173

IUPAC1-(4-amino-5-ethylsulfonyl-2-methoxyphenyl)-3-(1-methylpyrrolidin-2-yl)propan-1-one
SMILESCCS(=O)(=O)c1cc(C(=O)CCC2CCCN2C)c(OC)cc1N
InChIInChI=1S/C17H26N2O4S/c1-4-24(21,22)17-10-13(16(23-3)11-14(17)18)15(20)8-7-12-6-5-9-19(12)2/h10-12H,4-9,18H2,1-3H3
InChIKeyGLVBOEYDZJAQDV-UHFFFAOYSA-N
MW354.47 g/mol
LogP2.13
Rot. Bonds7

About 1-(4-amino-5-ethylsulfonyl-2-methoxyphenyl)-3-(1-methylpyrrolidin-2-yl)propan-1-one

1-(4-amino-5-ethylsulfonyl-2-methoxyphenyl)-3-(1-methylpyrrolidin-2-yl)propan-1-one (PubChem CID 158295173) has the molecular formula C17H26N2O4S and a molecular weight of 354.47 g/mol. Its IUPAC name is 1-(4-amino-5-ethylsulfonyl-2-methoxyphenyl)-3-(1-methylpyrrolidin-2-yl)propan-1-one.

Molecular Properties

Compound Name1-(4-amino-5-ethylsulfonyl-2-methoxyphenyl)-3-(1-methylpyrrolidin-2-yl)propan-1-one
PubChem CID158295173
Molecular FormulaC17H26N2O4S
Molecular Weight354.47 g/mol
Exact Mass354.16
IUPAC Name1-(4-amino-5-ethylsulfonyl-2-methoxyphenyl)-3-(1-methylpyrrolidin-2-yl)propan-1-one
SMILESCCS(=O)(=O)c1cc(C(=O)CCC2CCCN2C)c(OC)cc1N
InChIInChI=1S/C17H26N2O4S/c1-4-24(21,22)17-10-13(16(23-3)11-14(17)18)15(20)8-7-12-6-5-9-19(12)2/h10-12H,4-9,18H2,1-3H3
InChIKeyGLVBOEYDZJAQDV-UHFFFAOYSA-N
XLogP2.13
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.47
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-amino-N-[(2-ethylpyrrolidin-1-yl)methyl]-5-ethylsulfonyl-2-methoxybenzamide
CID 158713360
4-amino-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-5-ethylsulfonyl-2-methoxybenzamide;hydrochloride
CID 77108201
4-amino-N-ethyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxybenzamide
CID 135213471
4-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxybenzamide;2-carbamimidoyl-1,1-dimethylguanidine
CID 176531935
4-amino-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-5-ethylsulfonyl-2-methoxybenzamide;4-amino-5-ethylsulfonyl-2-methoxybenzoic acid;(2S)-1,2-diethylpyrrolidine;ethyl acetate;4-methylmorpholine
CID 164980725
4-amino-N-[[(2R)-1-ethyl-1-hydroxypyrrolidin-1-ium-2-yl]methyl]-5-ethylsulfonyl-2-methoxybenzamide
CID 166157651
2-piperidin-4-ylpropan-2-yl 4-amino-5-ethylsulfonyl-2-methoxybenzoate
CID 155075583
N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-5-ethylsulfonyl-2-methoxy-4-nitrobenzamide
CID 92951004
4-(ethylamino)-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxybenzamide
CID 134543671
2-(1-methylpiperidin-2-yl)ethyl 4-amino-3-methoxybenzoate
CID 107913430
4-acetamido-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxybenzamide
CID 165341550
(2-amino-4,5-dimethoxyphenyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 107210017

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-5-ethylsulfonyl-2-methoxyphenyl)-3-(1-methylpyrrolidin-2-yl)propan-1-one?
The IUPAC name of 1-(4-amino-5-ethylsulfonyl-2-methoxyphenyl)-3-(1-methylpyrrolidin-2-yl)propan-1-one (CID 158295173) is 1-(4-amino-5-ethylsulfonyl-2-methoxyphenyl)-3-(1-methylpyrrolidin-2-yl)propan-1-one.
What is the SMILES notation for 1-(4-amino-5-ethylsulfonyl-2-methoxyphenyl)-3-(1-methylpyrrolidin-2-yl)propan-1-one?
The canonical SMILES for 1-(4-amino-5-ethylsulfonyl-2-methoxyphenyl)-3-(1-methylpyrrolidin-2-yl)propan-1-one is CCS(=O)(=O)c1cc(C(=O)CCC2CCCN2C)c(OC)cc1N.
What is the InChIKey of 1-(4-amino-5-ethylsulfonyl-2-methoxyphenyl)-3-(1-methylpyrrolidin-2-yl)propan-1-one?
The InChIKey is GLVBOEYDZJAQDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O4S/c1-4-24(21,22)17-10-13(16(23-3)11-14(17)18)15(20)8-7-12-6-5-9-19(12)2/h10-12H,4-9,18H2,1-3H3.
What are the key properties of 1-(4-amino-5-ethylsulfonyl-2-methoxyphenyl)-3-(1-methylpyrrolidin-2-yl)propan-1-one?
1-(4-amino-5-ethylsulfonyl-2-methoxyphenyl)-3-(1-methylpyrrolidin-2-yl)propan-1-one has a molecular weight of 354.47 g/mol, XLogP of 2.13, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-5-ethylsulfonyl-2-methoxyphenyl)-3-(1-methylpyrrolidin-2-yl)propan-1-one is sourced from PubChem (CID 158295173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).