1-(benzenesulfonyl)-3-(2,5-dichloropyrimidin-4-yl)indole;tert-butyl (3R)-3-aminopiperidine-1-carboxylate;tert-butyl (3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidine-1-carboxylate

C56H61Cl3N10O8S2 — CID 161294485

About 1-(benzenesulfonyl)-3-(2,5-dichloropyrimidin-4-yl)indole;tert-butyl (3R)-3-aminopiperidine-1-carboxylate;tert-butyl (3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidine-1-carboxylate

1-(benzenesulfonyl)-3-(2,5-dichloropyrimidin-4-yl)indole;tert-butyl (3R)-3-aminopiperidine-1-carboxylate;tert-butyl (3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 161294485) has the molecular formula C56H61Cl3N10O8S2 and a molecular weight of 1172.66 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-3-(2,5-dichloropyrimidin-4-yl)indole;tert-butyl (3R)-3-aminopiperidine-1-carboxylate;tert-butyl (3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: 1-(benzenesulfonyl)-3-(2,5-dichloropyrimidin-4-yl)indole;tert-butyl (3R)-3-aminopiperidine-1-carboxylate;tert-butyl (3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidine-1-carboxylate
• PubChem CID: 161294485
• Molecular Formula: C56H61Cl3N10O8S2
• Molecular Weight: 1172.66 g/mol
• Exact Mass: 1170.32
• IUPAC Name: 1-(benzenesulfonyl)-3-(2,5-dichloropyrimidin-4-yl)indole;tert-butyl (3R)-3-aminopiperidine-1-carboxylate;tert-butyl (3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC[C@@H](N)C1.CC(C)(C)OC(=O)N1CCC[C@@H](Nc2ncc(Cl)c(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)n2)C1.O=S(=O)(c1ccccc1)n1cc(-c2nc(Cl)ncc2Cl)c2ccccc21
• InChI: InChI=1S/C28H30ClN5O4S.C18H11Cl2N3O2S.C10H20N2O2/c1-28(2,3)38-27(35)33-15-9-10-19(17-33)31-26-30-16-23(29)25(32-26)22-18-34(24-14-8-7-13-21(22)24)39(36,37)20-11-5-4-6-12-20;19-15-10-21-18(20)22-17(15)14-11-23(16-9-5-4-8-13(14)16)26(24,25)12-6-2-1-3-7-12;1-10(2,3)14-9(13)12-6-4-5-8(11)7-12/h4-8,11-14,16,18-19H,9-10,15,17H2,1-3H3,(H,30,31,32);1-11H;8H,4-7,11H2,1-3H3/t19-;;8-/m1.1/s1
• InChIKey: VGUFPXZURBLTII-ZKFYHNHESA-N
• XLogP: 11.79
• TPSA: 226.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1172.66
LogP ≤ 5	11.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-3-(2,5-dichloropyrimidin-4-yl)indole;tert-butyl (3R)-3-aminopiperidine-1-carboxylate;tert-butyl (3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidine-1-carboxylate?

The IUPAC name of 1-(benzenesulfonyl)-3-(2,5-dichloropyrimidin-4-yl)indole;tert-butyl (3R)-3-aminopiperidine-1-carboxylate;tert-butyl (3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 161294485) is 1-(benzenesulfonyl)-3-(2,5-dichloropyrimidin-4-yl)indole;tert-butyl (3R)-3-aminopiperidine-1-carboxylate;tert-butyl (3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidine-1-carboxylate.

What is the SMILES notation for 1-(benzenesulfonyl)-3-(2,5-dichloropyrimidin-4-yl)indole;tert-butyl (3R)-3-aminopiperidine-1-carboxylate;tert-butyl (3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidine-1-carboxylate?

The canonical SMILES for 1-(benzenesulfonyl)-3-(2,5-dichloropyrimidin-4-yl)indole;tert-butyl (3R)-3-aminopiperidine-1-carboxylate;tert-butyl (3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H](N)C1.CC(C)(C)OC(=O)N1CCC[C@@H](Nc2ncc(Cl)c(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)n2)C1.O=S(=O)(c1ccccc1)n1cc(-c2nc(Cl)ncc2Cl)c2ccccc21.

What is the InChIKey of 1-(benzenesulfonyl)-3-(2,5-dichloropyrimidin-4-yl)indole;tert-butyl (3R)-3-aminopiperidine-1-carboxylate;tert-butyl (3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidine-1-carboxylate?

The InChIKey is VGUFPXZURBLTII-ZKFYHNHESA-N. The full InChI is InChI=1S/C28H30ClN5O4S.C18H11Cl2N3O2S.C10H20N2O2/c1-28(2,3)38-27(35)33-15-9-10-19(17-33)31-26-30-16-23(29)25(32-26)22-18-34(24-14-8-7-13-21(22)24)39(36,37)20-11-5-4-6-12-20;19-15-10-21-18(20)22-17(15)14-11-23(16-9-5-4-8-13(14)16)26(24,25)12-6-2-1-3-7-12;1-10(2,3)14-9(13)12-6-4-5-8(11)7-12/h4-8,11-14,16,18-19H,9-10,15,17H2,1-3H3,(H,30,31,32);1-11H;8H,4-7,11H2,1-3H3/t19-;;8-/m1.1/s1.

What are the key properties of 1-(benzenesulfonyl)-3-(2,5-dichloropyrimidin-4-yl)indole;tert-butyl (3R)-3-aminopiperidine-1-carboxylate;tert-butyl (3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidine-1-carboxylate?

1-(benzenesulfonyl)-3-(2,5-dichloropyrimidin-4-yl)indole;tert-butyl (3R)-3-aminopiperidine-1-carboxylate;tert-butyl (3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 1172.66 g/mol, XLogP of 11.79, 8 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(benzenesulfonyl)-3-(2,5-dichloropyrimidin-4-yl)indole;tert-butyl (3R)-3-aminopiperidine-1-carboxylate;tert-butyl (3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 161294485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).