tert-butyl N-[4-[3-[[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]phenyl]carbamate

C36H37ClN6O5S — CID 118025461

About tert-butyl N-[4-[3-[[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]phenyl]carbamate

tert-butyl N-[4-[3-[[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]phenyl]carbamate (PubChem CID 118025461) has the molecular formula C36H37ClN6O5S and a molecular weight of 701.25 g/mol. Its IUPAC name is tert-butyl N-[4-[3-[[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]phenyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[3-[[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]phenyl]carbamate
• PubChem CID: 118025461
• Molecular Formula: C36H37ClN6O5S
• Molecular Weight: 701.25 g/mol
• Exact Mass: 700.22
• IUPAC Name: tert-butyl N-[4-[3-[[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]phenyl]carbamate
• SMILES: CC(C)(C)OC(=O)Nc1ccc(C(=O)N2CCCC(CNc3ncc(Cl)c(-c4cn(S(=O)(=O)c5ccccc5)c5ccccc45)n3)C2)cc1
• InChI: InChI=1S/C36H37ClN6O5S/c1-36(2,3)48-35(45)40-26-17-15-25(16-18-26)33(44)42-19-9-10-24(22-42)20-38-34-39-21-30(37)32(41-34)29-23-43(31-14-8-7-13-28(29)31)49(46,47)27-11-5-4-6-12-27/h4-8,11-18,21,23-24H,9-10,19-20,22H2,1-3H3,(H,40,45)(H,38,39,41)
• InChIKey: OBTQPZSJVYALFY-UHFFFAOYSA-N
• XLogP: 7.30
• TPSA: 135.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.25
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[3-[[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]phenyl]carbamate?

The IUPAC name of tert-butyl N-[4-[3-[[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]phenyl]carbamate (CID 118025461) is tert-butyl N-[4-[3-[[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]phenyl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[3-[[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]phenyl]carbamate?

The canonical SMILES for tert-butyl N-[4-[3-[[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(C(=O)N2CCCC(CNc3ncc(Cl)c(-c4cn(S(=O)(=O)c5ccccc5)c5ccccc45)n3)C2)cc1.

What is the InChIKey of tert-butyl N-[4-[3-[[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]phenyl]carbamate?

The InChIKey is OBTQPZSJVYALFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37ClN6O5S/c1-36(2,3)48-35(45)40-26-17-15-25(16-18-26)33(44)42-19-9-10-24(22-42)20-38-34-39-21-30(37)32(41-34)29-23-43(31-14-8-7-13-28(29)31)49(46,47)27-11-5-4-6-12-27/h4-8,11-18,21,23-24H,9-10,19-20,22H2,1-3H3,(H,40,45)(H,38,39,41).

What are the key properties of tert-butyl N-[4-[3-[[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]phenyl]carbamate?

tert-butyl N-[4-[3-[[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]phenyl]carbamate has a molecular weight of 701.25 g/mol, XLogP of 7.30, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[3-[[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]phenyl]carbamate is sourced from PubChem (CID 118025461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).