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

C44H76N6O12S2 — CID 164980725

About 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

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 (PubChem CID 164980725) has the molecular formula C44H76N6O12S2 and a molecular weight of 945.26 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 164980725
• Molecular Formula: C44H76N6O12S2
• Molecular Weight: 945.26 g/mol
• Exact Mass: 944.50
• IUPAC Name: 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
• SMILES: CCN1CCC[C@@H]1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC.CCOC(C)=O.CCS(=O)(=O)c1cc(C(=O)O)c(OC)cc1N.CC[C@H]1CCCN1CC.CN1CCOCC1
• InChI: InChI=1S/C17H27N3O4S.C10H13NO5S.C8H17N.C5H11NO.C4H8O2/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;1-3-17(14,15)9-4-6(10(12)13)8(16-2)5-7(9)11;1-3-8-6-5-7-9(8)4-2;1-6-2-4-7-5-3-6;1-3-6-4(2)5/h9-10,12H,4-8,11,18H2,1-3H3,(H,19,21);4-5H,3,11H2,1-2H3,(H,12,13);8H,3-7H2,1-2H3;2-5H2,1H3;3H2,1-2H3/t12-;;8-;;/m1.0../s1
• InChIKey: FLEGHWMDPFPSBA-VOLLWAEQSA-N
• XLogP: 4.45
• TPSA: 250.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	945.26
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCN1CCC[C@@H]1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC.CCOC(C)=O.CCS(=O)(=O)c1cc(C(=O)O)c(OC)cc1N.CC[C@H]1CCCN1CC.CN1CCOCC1.

What is the InChIKey of 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?

The InChIKey is FLEGHWMDPFPSBA-VOLLWAEQSA-N. The full InChI is InChI=1S/C17H27N3O4S.C10H13NO5S.C8H17N.C5H11NO.C4H8O2/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;1-3-17(14,15)9-4-6(10(12)13)8(16-2)5-7(9)11;1-3-8-6-5-7-9(8)4-2;1-6-2-4-7-5-3-6;1-3-6-4(2)5/h9-10,12H,4-8,11,18H2,1-3H3,(H,19,21);4-5H,3,11H2,1-2H3,(H,12,13);8H,3-7H2,1-2H3;2-5H2,1H3;3H2,1-2H3/t12-;;8-;;/m1.0../s1.

What are the key properties of 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?

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 has a molecular weight of 945.26 g/mol, XLogP of 4.45, 14 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 164980725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).