4-amino-5-ethylsulfonyl-2-methoxy-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide

C16H25N3O4S — CID 3054711

IUPAC4-amino-5-ethylsulfonyl-2-methoxy-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide
SMILESCCS(=O)(=O)c1cc(C(=O)NCC2CCCN2C)c(OC)cc1N
InChIInChI=1S/C16H25N3O4S/c1-4-24(21,22)15-8-12(14(23-3)9-13(15)17)16(20)18-10-11-6-5-7-19(11)2/h8-9,11H,4-7,10,17H2,1-3H3,(H,18,20)
InChIKeyBAXPWPBNRAGVGF-UHFFFAOYSA-N
MW355.46 g/mol
LogP0.89
Rot. Bonds6

About 4-amino-5-ethylsulfonyl-2-methoxy-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide

4-amino-5-ethylsulfonyl-2-methoxy-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide (PubChem CID 3054711) has the molecular formula C16H25N3O4S and a molecular weight of 355.46 g/mol. Its IUPAC name is 4-amino-5-ethylsulfonyl-2-methoxy-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide.

Molecular Properties

Compound Name4-amino-5-ethylsulfonyl-2-methoxy-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide
PubChem CID3054711
Molecular FormulaC16H25N3O4S
Molecular Weight355.46 g/mol
Exact Mass355.16
IUPAC Name4-amino-5-ethylsulfonyl-2-methoxy-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide
SMILESCCS(=O)(=O)c1cc(C(=O)NCC2CCCN2C)c(OC)cc1N
InChIInChI=1S/C16H25N3O4S/c1-4-24(21,22)15-8-12(14(23-3)9-13(15)17)16(20)18-10-11-6-5-7-19(11)2/h8-9,11H,4-7,10,17H2,1-3H3,(H,18,20)
InChIKeyBAXPWPBNRAGVGF-UHFFFAOYSA-N
XLogP0.89
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-ethylsulfonyl-2-methoxy-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide?
The IUPAC name of 4-amino-5-ethylsulfonyl-2-methoxy-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide (CID 3054711) is 4-amino-5-ethylsulfonyl-2-methoxy-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide.
What is the SMILES notation for 4-amino-5-ethylsulfonyl-2-methoxy-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide?
The canonical SMILES for 4-amino-5-ethylsulfonyl-2-methoxy-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide is CCS(=O)(=O)c1cc(C(=O)NCC2CCCN2C)c(OC)cc1N.
What is the InChIKey of 4-amino-5-ethylsulfonyl-2-methoxy-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide?
The InChIKey is BAXPWPBNRAGVGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O4S/c1-4-24(21,22)15-8-12(14(23-3)9-13(15)17)16(20)18-10-11-6-5-7-19(11)2/h8-9,11H,4-7,10,17H2,1-3H3,(H,18,20).
What are the key properties of 4-amino-5-ethylsulfonyl-2-methoxy-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide?
4-amino-5-ethylsulfonyl-2-methoxy-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide has a molecular weight of 355.46 g/mol, XLogP of 0.89, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-ethylsulfonyl-2-methoxy-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide is sourced from PubChem (CID 3054711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).