1-(benzenesulfonyl)-3-(2,5-dichloropyrimidin-4-yl)indole;benzyl 4-[[(1S,3R)-3-aminocyclohexyl]methyl]piperazine-1-carboxylate;benzyl 4-[[(1R,3S)-3-aminocyclohexyl]methyl]piperazine-1-carboxylate;benzyl 4-[[(1R,3S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]methyl]piperazine-1-carboxylate;benzyl 4-[[(1S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]methyl]piperazine-1-carboxylate;methane;dihydrochloride

C131H153Cl6N21O14S3 — CID 157288249

About 1-(benzenesulfonyl)-3-(2,5-dichloropyrimidin-4-yl)indole;benzyl 4-[[(1S,3R)-3-aminocyclohexyl]methyl]piperazine-1-carboxylate;benzyl 4-[[(1R,3S)-3-aminocyclohexyl]methyl]piperazine-1-carboxylate;benzyl 4-[[(1R,3S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]methyl]piperazine-1-carboxylate;benzyl 4-[[(1S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]methyl]piperazine-1-carboxylate;methane;dihydrochloride

1-(benzenesulfonyl)-3-(2,5-dichloropyrimidin-4-yl)indole;benzyl 4-[[(1S,3R)-3-aminocyclohexyl]methyl]piperazine-1-carboxylate;benzyl 4-[[(1R,3S)-3-aminocyclohexyl]methyl]piperazine-1-carboxylate;benzyl 4-[[(1R,3S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]methyl]piperazine-1-carboxylate;benzyl 4-[[(1S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]methyl]piperazine-1-carboxylate;methane;dihydrochloride (PubChem CID 157288249) has the molecular formula C131H153Cl6N21O14S3 and a molecular weight of 2554.72 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-3-(2,5-dichloropyrimidin-4-yl)indole;benzyl 4-[[(1S,3R)-3-aminocyclohexyl]methyl]piperazine-1-carboxylate;benzyl 4-[[(1R,3S)-3-aminocyclohexyl]methyl]piperazine-1-carboxylate;benzyl 4-[[(1R,3S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]methyl]piperazine-1-carboxylate;benzyl 4-[[(1S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]methyl]piperazine-1-carboxylate;methane;dihydrochloride.

Molecular Properties

• Compound Name: 1-(benzenesulfonyl)-3-(2,5-dichloropyrimidin-4-yl)indole;benzyl 4-[[(1S,3R)-3-aminocyclohexyl]methyl]piperazine-1-carboxylate;benzyl 4-[[(1R,3S)-3-aminocyclohexyl]methyl]piperazine-1-carboxylate;benzyl 4-[[(1R,3S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]methyl]piperazine-1-carboxylate;benzyl 4-[[(1S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]methyl]piperazine-1-carboxylate;methane;dihydrochloride
• PubChem CID: 157288249
• Molecular Formula: C131H153Cl6N21O14S3
• Molecular Weight: 2554.72 g/mol
• Exact Mass: 2549.92
• IUPAC Name: 1-(benzenesulfonyl)-3-(2,5-dichloropyrimidin-4-yl)indole;benzyl 4-[[(1S,3R)-3-aminocyclohexyl]methyl]piperazine-1-carboxylate;benzyl 4-[[(1R,3S)-3-aminocyclohexyl]methyl]piperazine-1-carboxylate;benzyl 4-[[(1R,3S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]methyl]piperazine-1-carboxylate;benzyl 4-[[(1S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]methyl]piperazine-1-carboxylate;methane;dihydrochloride
• SMILES: C.Cl.Cl.N[C@@H]1CCC[C@H](CN2CCN(C(=O)OCc3ccccc3)CC2)C1.N[C@H]1CCC[C@@H](CN2CCN(C(=O)OCc3ccccc3)CC2)C1.O=C(OCc1ccccc1)N1CCN(C[C@@H]2CCC[C@H](Nc3ncc(Cl)c(-c4cn(S(=O)(=O)c5ccccc5)c5ccccc45)n3)C2)CC1.O=C(OCc1ccccc1)N1CCN(C[C@H]2CCCC(Nc3ncc(Cl)c(-c4cn(S(=O)(=O)c5ccccc5)c5ccccc45)n3)C2)CC1.O=S(=O)(c1ccccc1)n1cc(-c2nc(Cl)ncc2Cl)c2ccccc21
• InChI: InChI=1S/2C37H39ClN6O4S.2C19H29N3O2.C18H11Cl2N3O2S.CH4.2ClH/c2*38-33-23-39-36(41-35(33)32-25-44(34-17-8-7-16-31(32)34)49(46,47)30-14-5-2-6-15-30)40-29-13-9-12-28(22-29)24-42-18-20-43(21-19-42)37(45)48-26-27-10-3-1-4-11-27;2*20-18-8-4-7-17(13-18)14-21-9-11-22(12-10-21)19(23)24-15-16-5-2-1-3-6-16;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;;;/h2*1-8,10-11,14-17,23,25,28-29H,9,12-13,18-22,24,26H2,(H,39,40,41);2*1-3,5-6,17-18H,4,7-15,20H2;1-11H;1H4;2*1H/t28-,29?;28-,29+;2*17-,18+;;;;/m0110..../s1
• InChIKey: AFYXLHRUVHHOTE-SWQPFVOOSA-N
• XLogP: 24.87
• TPSA: 401.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 31
• Rotatable Bonds: 29
• Heavy Atoms: 175
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2554.72
LogP ≤ 5	24.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-3-(2,5-dichloropyrimidin-4-yl)indole;benzyl 4-[[(1S,3R)-3-aminocyclohexyl]methyl]piperazine-1-carboxylate;benzyl 4-[[(1R,3S)-3-aminocyclohexyl]methyl]piperazine-1-carboxylate;benzyl 4-[[(1R,3S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]methyl]piperazine-1-carboxylate;benzyl 4-[[(1S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]methyl]piperazine-1-carboxylate;methane;dihydrochloride?

The IUPAC name of 1-(benzenesulfonyl)-3-(2,5-dichloropyrimidin-4-yl)indole;benzyl 4-[[(1S,3R)-3-aminocyclohexyl]methyl]piperazine-1-carboxylate;benzyl 4-[[(1R,3S)-3-aminocyclohexyl]methyl]piperazine-1-carboxylate;benzyl 4-[[(1R,3S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]methyl]piperazine-1-carboxylate;benzyl 4-[[(1S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]methyl]piperazine-1-carboxylate;methane;dihydrochloride (CID 157288249) is 1-(benzenesulfonyl)-3-(2,5-dichloropyrimidin-4-yl)indole;benzyl 4-[[(1S,3R)-3-aminocyclohexyl]methyl]piperazine-1-carboxylate;benzyl 4-[[(1R,3S)-3-aminocyclohexyl]methyl]piperazine-1-carboxylate;benzyl 4-[[(1R,3S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]methyl]piperazine-1-carboxylate;benzyl 4-[[(1S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]methyl]piperazine-1-carboxylate;methane;dihydrochloride.

What is the SMILES notation for 1-(benzenesulfonyl)-3-(2,5-dichloropyrimidin-4-yl)indole;benzyl 4-[[(1S,3R)-3-aminocyclohexyl]methyl]piperazine-1-carboxylate;benzyl 4-[[(1R,3S)-3-aminocyclohexyl]methyl]piperazine-1-carboxylate;benzyl 4-[[(1R,3S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]methyl]piperazine-1-carboxylate;benzyl 4-[[(1S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]methyl]piperazine-1-carboxylate;methane;dihydrochloride?

The canonical SMILES for 1-(benzenesulfonyl)-3-(2,5-dichloropyrimidin-4-yl)indole;benzyl 4-[[(1S,3R)-3-aminocyclohexyl]methyl]piperazine-1-carboxylate;benzyl 4-[[(1R,3S)-3-aminocyclohexyl]methyl]piperazine-1-carboxylate;benzyl 4-[[(1R,3S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]methyl]piperazine-1-carboxylate;benzyl 4-[[(1S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]methyl]piperazine-1-carboxylate;methane;dihydrochloride is C.Cl.Cl.N[C@@H]1CCC[C@H](CN2CCN(C(=O)OCc3ccccc3)CC2)C1.N[C@H]1CCC[C@@H](CN2CCN(C(=O)OCc3ccccc3)CC2)C1.O=C(OCc1ccccc1)N1CCN(C[C@@H]2CCC[C@H](Nc3ncc(Cl)c(-c4cn(S(=O)(=O)c5ccccc5)c5ccccc45)n3)C2)CC1.O=C(OCc1ccccc1)N1CCN(C[C@H]2CCCC(Nc3ncc(Cl)c(-c4cn(S(=O)(=O)c5ccccc5)c5ccccc45)n3)C2)CC1.O=S(=O)(c1ccccc1)n1cc(-c2nc(Cl)ncc2Cl)c2ccccc21.

What is the InChIKey of 1-(benzenesulfonyl)-3-(2,5-dichloropyrimidin-4-yl)indole;benzyl 4-[[(1S,3R)-3-aminocyclohexyl]methyl]piperazine-1-carboxylate;benzyl 4-[[(1R,3S)-3-aminocyclohexyl]methyl]piperazine-1-carboxylate;benzyl 4-[[(1R,3S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]methyl]piperazine-1-carboxylate;benzyl 4-[[(1S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]methyl]piperazine-1-carboxylate;methane;dihydrochloride?

The InChIKey is AFYXLHRUVHHOTE-SWQPFVOOSA-N. The full InChI is InChI=1S/2C37H39ClN6O4S.2C19H29N3O2.C18H11Cl2N3O2S.CH4.2ClH/c2*38-33-23-39-36(41-35(33)32-25-44(34-17-8-7-16-31(32)34)49(46,47)30-14-5-2-6-15-30)40-29-13-9-12-28(22-29)24-42-18-20-43(21-19-42)37(45)48-26-27-10-3-1-4-11-27;2*20-18-8-4-7-17(13-18)14-21-9-11-22(12-10-21)19(23)24-15-16-5-2-1-3-6-16;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;;;/h2*1-8,10-11,14-17,23,25,28-29H,9,12-13,18-22,24,26H2,(H,39,40,41);2*1-3,5-6,17-18H,4,7-15,20H2;1-11H;1H4;2*1H/t28-,29?;28-,29+;2*17-,18+;;;;/m0110..../s1.

What are the key properties of 1-(benzenesulfonyl)-3-(2,5-dichloropyrimidin-4-yl)indole;benzyl 4-[[(1S,3R)-3-aminocyclohexyl]methyl]piperazine-1-carboxylate;benzyl 4-[[(1R,3S)-3-aminocyclohexyl]methyl]piperazine-1-carboxylate;benzyl 4-[[(1R,3S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]methyl]piperazine-1-carboxylate;benzyl 4-[[(1S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]methyl]piperazine-1-carboxylate;methane;dihydrochloride?

1-(benzenesulfonyl)-3-(2,5-dichloropyrimidin-4-yl)indole;benzyl 4-[[(1S,3R)-3-aminocyclohexyl]methyl]piperazine-1-carboxylate;benzyl 4-[[(1R,3S)-3-aminocyclohexyl]methyl]piperazine-1-carboxylate;benzyl 4-[[(1R,3S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]methyl]piperazine-1-carboxylate;benzyl 4-[[(1S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]methyl]piperazine-1-carboxylate;methane;dihydrochloride has a molecular weight of 2554.72 g/mol, XLogP of 24.87, 29 rotatable bonds, 4 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(benzenesulfonyl)-3-(2,5-dichloropyrimidin-4-yl)indole;benzyl 4-[[(1S,3R)-3-aminocyclohexyl]methyl]piperazine-1-carboxylate;benzyl 4-[[(1R,3S)-3-aminocyclohexyl]methyl]piperazine-1-carboxylate;benzyl 4-[[(1R,3S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]methyl]piperazine-1-carboxylate;benzyl 4-[[(1S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]methyl]piperazine-1-carboxylate;methane;dihydrochloride is sourced from PubChem (CID 157288249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).