7-(benzenesulfonyl)-4-chloro-6-iodopyrrolo[2,3-d]pyrimidine;tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[(4-ethylphenyl)sulfonylamino]piperidine-1-carboxylate;4-ethylbenzenesulfonyl chloride;4-ethyl-N-piperidin-1-ium-4-ylbenzenesulfonamide;2,2,2-trifluoroacetate

C63H85Cl2F3IN9O14S4 — CID 160519627

IUPAC7-(benzenesulfonyl)-4-chloro-6-iodopyrrolo[2,3-d]pyrimidine;tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[(4-ethylphenyl)sulfonylamino]piperidine-1-carboxylate;4-ethylbenzenesulfonyl chloride;4-ethyl-N-piperidin-1-ium-4-ylbenzenesulfonamide;2,2,2-trifluoroacetate
SMILESCC(C)(C)OC(=O)N1CCC(N)CC1.CCc1ccc(S(=O)(=O)Cl)cc1.CCc1ccc(S(=O)(=O)NC2CCN(C(=O)OC(C)(C)C)CC2)cc1.CCc1ccc(S(=O)(=O)NC2CC[NH2+]CC2)cc1.O=C([O-])C(F)(F)F.O=S(=O)(c1ccccc1)n1c(I)cc2c(Cl)ncnc21
InChIInChI=1S/C18H28N2O4S.C13H20N2O2S.C12H7ClIN3O2S.C10H20N2O2.C8H9ClO2S.C2HF3O2/c1-5-14-6-8-16(9-7-14)25(22,23)19-15-10-12-20(13-11-15)17(21)24-18(2,3)4;1-2-11-3-5-13(6-4-11)18(16,17)15-12-7-9-14-10-8-12;13-11-9-6-10(14)17(12(9)16-7-15-11)20(18,19)8-4-2-1-3-5-8;1-10(2,3)14-9(13)12-6-4-8(11)5-7-12;1-2-7-3-5-8(6-4-7)12(9,10)11;3-2(4,5)1(6)7/h6-9,15,19H,5,10-13H2,1-4H3;3-6,12,14-15H,2,7-10H2,1H3;1-7H;8H,4-7,11H2,1-3H3;3-6H,2H2,1H3;(H,6,7)
InChIKeyOAPABMUGSCWQOM-UHFFFAOYSA-N
MW1575.49 g/mol
LogP8.93
Rot. Bonds12

About 7-(benzenesulfonyl)-4-chloro-6-iodopyrrolo[2,3-d]pyrimidine;tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[(4-ethylphenyl)sulfonylamino]piperidine-1-carboxylate;4-ethylbenzenesulfonyl chloride;4-ethyl-N-piperidin-1-ium-4-ylbenzenesulfonamide;2,2,2-trifluoroacetate

7-(benzenesulfonyl)-4-chloro-6-iodopyrrolo[2,3-d]pyrimidine;tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[(4-ethylphenyl)sulfonylamino]piperidine-1-carboxylate;4-ethylbenzenesulfonyl chloride;4-ethyl-N-piperidin-1-ium-4-ylbenzenesulfonamide;2,2,2-trifluoroacetate (PubChem CID 160519627) has the molecular formula C63H85Cl2F3IN9O14S4 and a molecular weight of 1575.49 g/mol. Its IUPAC name is 7-(benzenesulfonyl)-4-chloro-6-iodopyrrolo[2,3-d]pyrimidine;tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[(4-ethylphenyl)sulfonylamino]piperidine-1-carboxylate;4-ethylbenzenesulfonyl chloride;4-ethyl-N-piperidin-1-ium-4-ylbenzenesulfonamide;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name7-(benzenesulfonyl)-4-chloro-6-iodopyrrolo[2,3-d]pyrimidine;tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[(4-ethylphenyl)sulfonylamino]piperidine-1-carboxylate;4-ethylbenzenesulfonyl chloride;4-ethyl-N-piperidin-1-ium-4-ylbenzenesulfonamide;2,2,2-trifluoroacetate
PubChem CID160519627
Molecular FormulaC63H85Cl2F3IN9O14S4
Molecular Weight1575.49 g/mol
Exact Mass1573.35
IUPAC Name7-(benzenesulfonyl)-4-chloro-6-iodopyrrolo[2,3-d]pyrimidine;tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[(4-ethylphenyl)sulfonylamino]piperidine-1-carboxylate;4-ethylbenzenesulfonyl chloride;4-ethyl-N-piperidin-1-ium-4-ylbenzenesulfonamide;2,2,2-trifluoroacetate
SMILESCC(C)(C)OC(=O)N1CCC(N)CC1.CCc1ccc(S(=O)(=O)Cl)cc1.CCc1ccc(S(=O)(=O)NC2CCN(C(=O)OC(C)(C)C)CC2)cc1.CCc1ccc(S(=O)(=O)NC2CC[NH2+]CC2)cc1.O=C([O-])C(F)(F)F.O=S(=O)(c1ccccc1)n1c(I)cc2c(Cl)ncnc21
InChIInChI=1S/C18H28N2O4S.C13H20N2O2S.C12H7ClIN3O2S.C10H20N2O2.C8H9ClO2S.C2HF3O2/c1-5-14-6-8-16(9-7-14)25(22,23)19-15-10-12-20(13-11-15)17(21)24-18(2,3)4;1-2-11-3-5-13(6-4-11)18(16,17)15-12-7-9-14-10-8-12;13-11-9-6-10(14)17(12(9)16-7-15-11)20(18,19)8-4-2-1-3-5-8;1-10(2,3)14-9(13)12-6-4-8(11)5-7-12;1-2-7-3-5-8(6-4-7)12(9,10)11;3-2(4,5)1(6)7/h6-9,15,19H,5,10-13H2,1-4H3;3-6,12,14-15H,2,7-10H2,1H3;1-7H;8H,4-7,11H2,1-3H3;3-6H,2H2,1H3;(H,6,7)
InChIKeyOAPABMUGSCWQOM-UHFFFAOYSA-N
XLogP8.93
TPSA333.17 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001575.49
LogP ≤ 58.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 7-(benzenesulfonyl)-4-chloro-6-iodopyrrolo[2,3-d]pyrimidine;tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[(4-ethylphenyl)sulfonylamino]piperidine-1-carboxylate;4-ethylbenzenesulfonyl chloride;4-ethyl-N-piperidin-1-ium-4-ylbenzenesulfonamide;2,2,2-trifluoroacetate with MolForge

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Related Compounds

Tert-butyl 2-[[[2-[5-chloro-1-(p-tolylsulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-pyrimidin-4-yl]amino]methyl]-4,4-difluoro-piperidine-1-carboxylate
CID 67285095
1-(benzenesulfonyl)-3-[5-chloro-2-[[(3S)-piperidin-3-yl]methyl]pyrimidin-4-yl]indole;tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]methyl]piperidine-1-carboxylate;2,2,2-trifluoroacetaldehyde
CID 158476656
tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-chloropyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 164544539
1-(benzenesulfonyl)-4-chloro-5-isocyanopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-isocyano-N-piperidin-4-ylpyrrolo[2,3-b]pyridin-4-amine;1-(benzenesulfonyl)-5-isocyano-N-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]pyrrolo[2,3-b]pyridin-4-amine;tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate;methane;3-(trifluoromethyl)benzenesulfonyl chloride;iodide;hydrochloride
CID 164961738
tert-butyl (3S)-3-[[(E)-1-[[amino-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]methylidene]amino]-2-fluoro-3-iodoprop-1-enyl]amino]piperidine-1-carboxylate
CID 173476895
Tert-butyl 4-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-chloro-2-pyridinyl]amino]piperidine-1-carboxylate
CID 87192210
Tert-butyl 4-[4-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-chloro-2-pyridinyl]amino]cyclohexyl]piperidine-1-carboxylate
CID 87192530
Tert-butyl 4-[[6-[1-[4-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-6-chloropyrimidin-2-yl]phenyl]sulfonylpyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 134456990
CID 157538892
CID 157538892
tert-butyl N-[[6-[(2,6-dichloro-3-pyridinyl)amino]-1-(3-fluorophenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]methyl]-N-methylcarbamate;N-(2,6-dichloro-3-pyridinyl)-1-(3-fluorophenyl)sulfonyl-3-(methylaminomethyl)pyrrolo[2,3-b]pyridin-6-amine
CID 157656833
1-(Benzenesulfonyl)-3-(2,5-dichloropyrimidin-4-yl)indole;tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidine-1-carboxylate;methane
CID 159527779
7-(benzenesulfonyl)-4-chloro-6-iodopyrrolo[2,3-d]pyrimidine;tert-butyl (2R)-4-[7-(benzenesulfonyl)-6-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate;tert-butyl (2R)-4-[7-(benzenesulfonyl)-6-iodopyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate;tert-butyl (2R)-4-[6-(4-fluorophenyl)-7H-cyclopenta[d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate
CID 159693720

Frequently Asked Questions

What is the IUPAC name of 7-(benzenesulfonyl)-4-chloro-6-iodopyrrolo[2,3-d]pyrimidine;tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[(4-ethylphenyl)sulfonylamino]piperidine-1-carboxylate;4-ethylbenzenesulfonyl chloride;4-ethyl-N-piperidin-1-ium-4-ylbenzenesulfonamide;2,2,2-trifluoroacetate?
The IUPAC name of 7-(benzenesulfonyl)-4-chloro-6-iodopyrrolo[2,3-d]pyrimidine;tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[(4-ethylphenyl)sulfonylamino]piperidine-1-carboxylate;4-ethylbenzenesulfonyl chloride;4-ethyl-N-piperidin-1-ium-4-ylbenzenesulfonamide;2,2,2-trifluoroacetate (CID 160519627) is 7-(benzenesulfonyl)-4-chloro-6-iodopyrrolo[2,3-d]pyrimidine;tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[(4-ethylphenyl)sulfonylamino]piperidine-1-carboxylate;4-ethylbenzenesulfonyl chloride;4-ethyl-N-piperidin-1-ium-4-ylbenzenesulfonamide;2,2,2-trifluoroacetate.
What is the SMILES notation for 7-(benzenesulfonyl)-4-chloro-6-iodopyrrolo[2,3-d]pyrimidine;tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[(4-ethylphenyl)sulfonylamino]piperidine-1-carboxylate;4-ethylbenzenesulfonyl chloride;4-ethyl-N-piperidin-1-ium-4-ylbenzenesulfonamide;2,2,2-trifluoroacetate?
The canonical SMILES for 7-(benzenesulfonyl)-4-chloro-6-iodopyrrolo[2,3-d]pyrimidine;tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[(4-ethylphenyl)sulfonylamino]piperidine-1-carboxylate;4-ethylbenzenesulfonyl chloride;4-ethyl-N-piperidin-1-ium-4-ylbenzenesulfonamide;2,2,2-trifluoroacetate is CC(C)(C)OC(=O)N1CCC(N)CC1.CCc1ccc(S(=O)(=O)Cl)cc1.CCc1ccc(S(=O)(=O)NC2CCN(C(=O)OC(C)(C)C)CC2)cc1.CCc1ccc(S(=O)(=O)NC2CC[NH2+]CC2)cc1.O=C([O-])C(F)(F)F.O=S(=O)(c1ccccc1)n1c(I)cc2c(Cl)ncnc21.
What is the InChIKey of 7-(benzenesulfonyl)-4-chloro-6-iodopyrrolo[2,3-d]pyrimidine;tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[(4-ethylphenyl)sulfonylamino]piperidine-1-carboxylate;4-ethylbenzenesulfonyl chloride;4-ethyl-N-piperidin-1-ium-4-ylbenzenesulfonamide;2,2,2-trifluoroacetate?
The InChIKey is OAPABMUGSCWQOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O4S.C13H20N2O2S.C12H7ClIN3O2S.C10H20N2O2.C8H9ClO2S.C2HF3O2/c1-5-14-6-8-16(9-7-14)25(22,23)19-15-10-12-20(13-11-15)17(21)24-18(2,3)4;1-2-11-3-5-13(6-4-11)18(16,17)15-12-7-9-14-10-8-12;13-11-9-6-10(14)17(12(9)16-7-15-11)20(18,19)8-4-2-1-3-5-8;1-10(2,3)14-9(13)12-6-4-8(11)5-7-12;1-2-7-3-5-8(6-4-7)12(9,10)11;3-2(4,5)1(6)7/h6-9,15,19H,5,10-13H2,1-4H3;3-6,12,14-15H,2,7-10H2,1H3;1-7H;8H,4-7,11H2,1-3H3;3-6H,2H2,1H3;(H,6,7).
What are the key properties of 7-(benzenesulfonyl)-4-chloro-6-iodopyrrolo[2,3-d]pyrimidine;tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[(4-ethylphenyl)sulfonylamino]piperidine-1-carboxylate;4-ethylbenzenesulfonyl chloride;4-ethyl-N-piperidin-1-ium-4-ylbenzenesulfonamide;2,2,2-trifluoroacetate?
7-(benzenesulfonyl)-4-chloro-6-iodopyrrolo[2,3-d]pyrimidine;tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[(4-ethylphenyl)sulfonylamino]piperidine-1-carboxylate;4-ethylbenzenesulfonyl chloride;4-ethyl-N-piperidin-1-ium-4-ylbenzenesulfonamide;2,2,2-trifluoroacetate has a molecular weight of 1575.49 g/mol, XLogP of 8.93, 12 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(benzenesulfonyl)-4-chloro-6-iodopyrrolo[2,3-d]pyrimidine;tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[(4-ethylphenyl)sulfonylamino]piperidine-1-carboxylate;4-ethylbenzenesulfonyl chloride;4-ethyl-N-piperidin-1-ium-4-ylbenzenesulfonamide;2,2,2-trifluoroacetate is sourced from PubChem (CID 160519627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).