C109H227N19O31S13 — CID 158038608
N-[3-(dimethylamino)propyl]-N-methylpropane-2-sulfonamide;N,N-dimethyl-1-propan-2-ylsulfonylpyrrolidin-3-amine;N-(methylidene-morpholin-4-yl-oxo-λ6-sulfanyl)-2-(2-propan-2-yloxyethoxy)ethanamine;N-methyl-N-(1-methylpiperidin-4-yl)propane-2-sulfonamide;4-methyl-N-[2-(2-propan-2-yloxyethoxy)ethyl]piperazine-1-sulfonamide;1-methyl-4-propan-2-ylsulfonyl-1,4-diazepane;4-methyl-2-(propan-2-ylsulfonylmethyl)pyrimidine;2-methylsulfonylpropane;2-(propan-2-yloxymethoxy)propane;N-propan-2-ylsulfonylacetamide;2-(propan-2-ylsulfonylmethyl)pyridine;2-(propan-2-ylsulfonylmethyl)-1,3-thiazole;1-propan-2-ylsulfonylpyrrolidine (PubChem CID 158038608) has the molecular formula C109H227N19O31S13 and a molecular weight of 2716.99 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-N-methylpropane-2-sulfonamide;N,N-dimethyl-1-propan-2-ylsulfonylpyrrolidin-3-amine;N-(methylidene-morpholin-4-yl-oxo-λ6-sulfanyl)-2-(2-propan-2-yloxyethoxy)ethanamine;N-methyl-N-(1-methylpiperidin-4-yl)propane-2-sulfonamide;4-methyl-N-[2-(2-propan-2-yloxyethoxy)ethyl]piperazine-1-sulfonamide;1-methyl-4-propan-2-ylsulfonyl-1,4-diazepane;4-methyl-2-(propan-2-ylsulfonylmethyl)pyrimidine;2-methylsulfonylpropane;2-(propan-2-yloxymethoxy)propane;N-propan-2-ylsulfonylacetamide;2-(propan-2-ylsulfonylmethyl)pyridine;2-(propan-2-ylsulfonylmethyl)-1,3-thiazole;1-propan-2-ylsulfonylpyrrolidine.
| Compound Name | N-[3-(dimethylamino)propyl]-N-methylpropane-2-sulfonamide;N,N-dimethyl-1-propan-2-ylsulfonylpyrrolidin-3-amine;N-(methylidene-morpholin-4-yl-oxo-λ6-sulfanyl)-2-(2-propan-2-yloxyethoxy)ethanamine;N-methyl-N-(1-methylpiperidin-4-yl)propane-2-sulfonamide;4-methyl-N-[2-(2-propan-2-yloxyethoxy)ethyl]piperazine-1-sulfonamide;1-methyl-4-propan-2-ylsulfonyl-1,4-diazepane;4-methyl-2-(propan-2-ylsulfonylmethyl)pyrimidine;2-methylsulfonylpropane;2-(propan-2-yloxymethoxy)propane;N-propan-2-ylsulfonylacetamide;2-(propan-2-ylsulfonylmethyl)pyridine;2-(propan-2-ylsulfonylmethyl)-1,3-thiazole;1-propan-2-ylsulfonylpyrrolidine |
|---|---|
| PubChem CID | 158038608 |
| Molecular Formula | C109H227N19O31S13 |
| Molecular Weight | 2716.99 g/mol |
| Exact Mass | 2714.31 |
| IUPAC Name | N-[3-(dimethylamino)propyl]-N-methylpropane-2-sulfonamide;N,N-dimethyl-1-propan-2-ylsulfonylpyrrolidin-3-amine;N-(methylidene-morpholin-4-yl-oxo-λ6-sulfanyl)-2-(2-propan-2-yloxyethoxy)ethanamine;N-methyl-N-(1-methylpiperidin-4-yl)propane-2-sulfonamide;4-methyl-N-[2-(2-propan-2-yloxyethoxy)ethyl]piperazine-1-sulfonamide;1-methyl-4-propan-2-ylsulfonyl-1,4-diazepane;4-methyl-2-(propan-2-ylsulfonylmethyl)pyrimidine;2-methylsulfonylpropane;2-(propan-2-yloxymethoxy)propane;N-propan-2-ylsulfonylacetamide;2-(propan-2-ylsulfonylmethyl)pyridine;2-(propan-2-ylsulfonylmethyl)-1,3-thiazole;1-propan-2-ylsulfonylpyrrolidine |
| SMILES | C=S(=O)(NCCOCCOC(C)C)N1CCOCC1.CC(=O)NS(=O)(=O)C(C)C.CC(C)OCCOCCNS(=O)(=O)N1CCN(C)CC1.CC(C)OCOC(C)C.CC(C)S(=O)(=O)Cc1ccccn1.CC(C)S(=O)(=O)Cc1nccs1.CC(C)S(=O)(=O)N(C)C1CCN(C)CC1.CC(C)S(=O)(=O)N(C)CCCN(C)C.CC(C)S(=O)(=O)N1CCC(N(C)C)C1.CC(C)S(=O)(=O)N1CCCC1.CC(C)S(=O)(=O)N1CCCN(C)CC1.CC(C)S(C)(=O)=O.Cc1ccnc(CS(=O)(=O)C(C)C)n1 |
| InChI | InChI=1S/C12H27N3O4S.C12H26N2O4S.C10H22N2O2S.C9H20N2O2S.C9H14N2O2S.C9H20N2O2S.C9H22N2O2S.C9H13NO2S.C7H11NO2S2.C7H15NO2S.C7H16O2.C5H11NO3S.C4H10O2S/c1-12(2)19-11-10-18-9-4-13-20(16,17)15-7-5-14(3)6-8-15;1-12(2)18-11-10-16-7-4-13-19(3,15)14-5-8-17-9-6-14;1-9(2)15(13,14)12(4)10-5-7-11(3)8-6-10;1-8(2)14(12,13)11-6-5-9(7-11)10(3)4;1-7(2)14(12,13)6-9-10-5-4-8(3)11-9;1-9(2)14(12,13)11-6-4-5-10(3)7-8-11;1-9(2)14(12,13)11(5)8-6-7-10(3)4;1-8(2)13(11,12)7-9-5-3-4-6-10-9;1-6(2)12(9,10)5-7-8-3-4-11-7;1-7(2)11(9,10)8-5-3-4-6-8;1-6(2)8-5-9-7(3)4;1-4(2)10(8,9)6-5(3)7;1-4(2)7(3,5)6/h12-13H,4-11H2,1-3H3;12H,3-11H2,1-2H3,(H,13,15);9-10H,5-8H2,1-4H3;8-9H,5-7H2,1-4H3;4-5,7H,6H2,1-3H3;9H,4-8H2,1-3H3;9H,6-8H2,1-5H3;3-6,8H,7H2,1-2H3;3-4,6H,5H2,1-2H3;7H,3-6H2,1-2H3;6-7H,5H2,1-4H3;4H,1-3H3,(H,6,7);4H,1-3H3 |
| InChIKey | FIBOCZRPIDIHFM-UHFFFAOYSA-N |
| XLogP | 8.38 |
| TPSA | 600.82 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 41 |
| Rotatable Bonds | 50 |
| Heavy Atoms | 172 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2716.99 |
| LogP ≤ 5 | 8.38 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 41 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'} |
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