4-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxybenzamide

C17H27N3O4S — CID 2159

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IUPAC4-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxybenzamide
SMILESCCN1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC
InChIInChI=1S/C17H27N3O4S/c1-4-20-8-6-7-12(20)11-19-17(21)13-9-16(25(22,23)5-2)14(18)10-15(13)24-3/h9-10,12H,4-8,11,18H2,1-3H3,(H,19,21)
InChIKeyNTJOBXMMWNYJFB-UHFFFAOYSA-N
MW369.49 g/mol
LogP1.29
Rot. Bonds7

About 4-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxybenzamide

4-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxybenzamide (PubChem CID 2159) has the molecular formula C17H27N3O4S and a molecular weight of 369.49 g/mol. Its IUPAC name is 4-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxybenzamide.

Molecular Properties

Compound Name4-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxybenzamide
PubChem CID2159
Molecular FormulaC17H27N3O4S
Molecular Weight369.49 g/mol
Exact Mass369.17
IUPAC Name4-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxybenzamide
SMILESCCN1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC
InChIInChI=1S/C17H27N3O4S/c1-4-20-8-6-7-12(20)11-19-17(21)13-9-16(25(22,23)5-2)14(18)10-15(13)24-3/h9-10,12H,4-8,11,18H2,1-3H3,(H,19,21)
InChIKeyNTJOBXMMWNYJFB-UHFFFAOYSA-N
XLogP1.29
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Sultopride
CID 5357
Lb-102
CID 134542980
Benzamide, N-((1-ethyl-2-pyrrolidinyl)methyl)-5-(ethylsulfonyl)-2-methoxy-, hydrochloride (1:1)
CID 3082221
4-Amino-N-((1-ethyl-1-oxido-2-pyrrolidinyl)methyl)-5-(ethylsulfonyl)-2-methoxybenzamide
CID 71313372
S-(-)-Amisulpride
CID 3055076
4-Amino-2-methoxy-5-((methylamino)sulfonyl)-N-((1-(2-propenyl)-2-pyrrolidinyl)methyl)benzamide
CID 71253
4-(4-aminopiperidin-1-yl)-N-(diaminomethylidene)-2-methoxy-5-methylsulfonylbenzamide
CID 10523117
N-(2-(diethylamino)ethyl)-5-iodo-2-methoxy-4-(mesylamino)-benzamide
CID 16748091
Aramisulpride
CID 5746246
5-Ethanesulfonyl-N-(1-ethyl-pyrrolidin-2-ylmethyl)-2-methoxy-benzamide((S)-sultopride)
CID 29010876
N-((1-Ethyl-2-pyrrolidinyl)methyl)-2-methoxy-5-ethylsulfonylbenzamide hydrochloride
CID 41485
4-Amino-5-(ethanesulfonyl)-2-methoxy-N-((1-methylpyrrolidin-2-yl)methyl)benzene-1-carboximidic acid
CID 3054711

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxybenzamide?
The IUPAC name of 4-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxybenzamide (CID 2159) is 4-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxybenzamide.
What is the SMILES notation for 4-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxybenzamide?
The canonical SMILES for 4-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxybenzamide is CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC.
What is the InChIKey of 4-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxybenzamide?
The InChIKey is NTJOBXMMWNYJFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O4S/c1-4-20-8-6-7-12(20)11-19-17(21)13-9-16(25(22,23)5-2)14(18)10-15(13)24-3/h9-10,12H,4-8,11,18H2,1-3H3,(H,19,21).
What are the key properties of 4-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxybenzamide?
4-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxybenzamide has a molecular weight of 369.49 g/mol, XLogP of 1.29, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxybenzamide is sourced from PubChem (CID 2159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).