N-cyclopropylsulfonyl-2-ethylcyclopropane-1-carboxamide;1-[3,3-dimethyl-2-(3-morpholin-4-ylsulfinylanilino)butanoyl]pyrrolidine-2-carboxamide;4-fluoro-1,3-dihydroisoindole-2-carboxylic acid

C39H55FN6O9S2 — CID 143977865

About N-cyclopropylsulfonyl-2-ethylcyclopropane-1-carboxamide;1-[3,3-dimethyl-2-(3-morpholin-4-ylsulfinylanilino)butanoyl]pyrrolidine-2-carboxamide;4-fluoro-1,3-dihydroisoindole-2-carboxylic acid

N-cyclopropylsulfonyl-2-ethylcyclopropane-1-carboxamide;1-[3,3-dimethyl-2-(3-morpholin-4-ylsulfinylanilino)butanoyl]pyrrolidine-2-carboxamide;4-fluoro-1,3-dihydroisoindole-2-carboxylic acid (PubChem CID 143977865) has the molecular formula C39H55FN6O9S2 and a molecular weight of 835.03 g/mol. Its IUPAC name is N-cyclopropylsulfonyl-2-ethylcyclopropane-1-carboxamide;1-[3,3-dimethyl-2-(3-morpholin-4-ylsulfinylanilino)butanoyl]pyrrolidine-2-carboxamide;4-fluoro-1,3-dihydroisoindole-2-carboxylic acid.

Molecular Properties

• Compound Name: N-cyclopropylsulfonyl-2-ethylcyclopropane-1-carboxamide;1-[3,3-dimethyl-2-(3-morpholin-4-ylsulfinylanilino)butanoyl]pyrrolidine-2-carboxamide;4-fluoro-1,3-dihydroisoindole-2-carboxylic acid
• PubChem CID: 143977865
• Molecular Formula: C39H55FN6O9S2
• Molecular Weight: 835.03 g/mol
• Exact Mass: 834.35
• IUPAC Name: N-cyclopropylsulfonyl-2-ethylcyclopropane-1-carboxamide;1-[3,3-dimethyl-2-(3-morpholin-4-ylsulfinylanilino)butanoyl]pyrrolidine-2-carboxamide;4-fluoro-1,3-dihydroisoindole-2-carboxylic acid
• SMILES: CC(C)(C)C(Nc1cccc(S(=O)N2CCOCC2)c1)C(=O)N1CCCC1C(N)=O.CCC1CC1C(=O)NS(=O)(=O)C1CC1.O=C(O)N1Cc2cccc(F)c2C1
• InChI: InChI=1S/C21H32N4O4S.C9H8FNO2.C9H15NO3S/c1-21(2,3)18(20(27)25-9-5-8-17(25)19(22)26)23-15-6-4-7-16(14-15)30(28)24-10-12-29-13-11-24;10-8-3-1-2-6-4-11(9(12)13)5-7(6)8;1-2-6-5-8(6)9(11)10-14(12,13)7-3-4-7/h4,6-7,14,17-18,23H,5,8-13H2,1-3H3,(H2,22,26);1-3H,4-5H2,(H,12,13);6-8H,2-5H2,1H3,(H,10,11)
• InChIKey: QOJOUVWWEHMIDX-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 208.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	835.03
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-cyclopropylsulfonyl-2-ethylcyclopropane-1-carboxamide;1-[3,3-dimethyl-2-(3-morpholin-4-ylsulfinylanilino)butanoyl]pyrrolidine-2-carboxamide;4-fluoro-1,3-dihydroisoindole-2-carboxylic acid?

The IUPAC name of N-cyclopropylsulfonyl-2-ethylcyclopropane-1-carboxamide;1-[3,3-dimethyl-2-(3-morpholin-4-ylsulfinylanilino)butanoyl]pyrrolidine-2-carboxamide;4-fluoro-1,3-dihydroisoindole-2-carboxylic acid (CID 143977865) is N-cyclopropylsulfonyl-2-ethylcyclopropane-1-carboxamide;1-[3,3-dimethyl-2-(3-morpholin-4-ylsulfinylanilino)butanoyl]pyrrolidine-2-carboxamide;4-fluoro-1,3-dihydroisoindole-2-carboxylic acid.

What is the SMILES notation for N-cyclopropylsulfonyl-2-ethylcyclopropane-1-carboxamide;1-[3,3-dimethyl-2-(3-morpholin-4-ylsulfinylanilino)butanoyl]pyrrolidine-2-carboxamide;4-fluoro-1,3-dihydroisoindole-2-carboxylic acid?

The canonical SMILES for N-cyclopropylsulfonyl-2-ethylcyclopropane-1-carboxamide;1-[3,3-dimethyl-2-(3-morpholin-4-ylsulfinylanilino)butanoyl]pyrrolidine-2-carboxamide;4-fluoro-1,3-dihydroisoindole-2-carboxylic acid is CC(C)(C)C(Nc1cccc(S(=O)N2CCOCC2)c1)C(=O)N1CCCC1C(N)=O.CCC1CC1C(=O)NS(=O)(=O)C1CC1.O=C(O)N1Cc2cccc(F)c2C1.

What is the InChIKey of N-cyclopropylsulfonyl-2-ethylcyclopropane-1-carboxamide;1-[3,3-dimethyl-2-(3-morpholin-4-ylsulfinylanilino)butanoyl]pyrrolidine-2-carboxamide;4-fluoro-1,3-dihydroisoindole-2-carboxylic acid?

The InChIKey is QOJOUVWWEHMIDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O4S.C9H8FNO2.C9H15NO3S/c1-21(2,3)18(20(27)25-9-5-8-17(25)19(22)26)23-15-6-4-7-16(14-15)30(28)24-10-12-29-13-11-24;10-8-3-1-2-6-4-11(9(12)13)5-7(6)8;1-2-6-5-8(6)9(11)10-14(12,13)7-3-4-7/h4,6-7,14,17-18,23H,5,8-13H2,1-3H3,(H2,22,26);1-3H,4-5H2,(H,12,13);6-8H,2-5H2,1H3,(H,10,11).

What are the key properties of N-cyclopropylsulfonyl-2-ethylcyclopropane-1-carboxamide;1-[3,3-dimethyl-2-(3-morpholin-4-ylsulfinylanilino)butanoyl]pyrrolidine-2-carboxamide;4-fluoro-1,3-dihydroisoindole-2-carboxylic acid?

N-cyclopropylsulfonyl-2-ethylcyclopropane-1-carboxamide;1-[3,3-dimethyl-2-(3-morpholin-4-ylsulfinylanilino)butanoyl]pyrrolidine-2-carboxamide;4-fluoro-1,3-dihydroisoindole-2-carboxylic acid has a molecular weight of 835.03 g/mol, XLogP of 3.80, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropylsulfonyl-2-ethylcyclopropane-1-carboxamide;1-[3,3-dimethyl-2-(3-morpholin-4-ylsulfinylanilino)butanoyl]pyrrolidine-2-carboxamide;4-fluoro-1,3-dihydroisoindole-2-carboxylic acid is sourced from PubChem (CID 143977865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).