tert-butyl N-[(1S)-3-[(E)-[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]iminomethyl]cyclohexyl]carbamate

C30H32ClN5O4S — CID 144940897

About tert-butyl N-[(1S)-3-[(E)-[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]iminomethyl]cyclohexyl]carbamate

tert-butyl N-[(1S)-3-[(E)-[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]iminomethyl]cyclohexyl]carbamate (PubChem CID 144940897) has the molecular formula C30H32ClN5O4S and a molecular weight of 594.14 g/mol. Its IUPAC name is tert-butyl N-[(1S)-3-[(E)-[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]iminomethyl]cyclohexyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1S)-3-[(E)-[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]iminomethyl]cyclohexyl]carbamate
• PubChem CID: 144940897
• Molecular Formula: C30H32ClN5O4S
• Molecular Weight: 594.14 g/mol
• Exact Mass: 593.19
• IUPAC Name: tert-butyl N-[(1S)-3-[(E)-[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]iminomethyl]cyclohexyl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@H]1CCCC(/C=N/c2ncc(Cl)c(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)n2)C1
• InChI: InChI=1S/C30H32ClN5O4S/c1-30(2,3)40-29(37)34-21-11-9-10-20(16-21)17-32-28-33-18-25(31)27(35-28)24-19-36(26-15-8-7-14-23(24)26)41(38,39)22-12-5-4-6-13-22/h4-8,12-15,17-21H,9-11,16H2,1-3H3,(H,34,37)/b32-17+/t20?,21-/m0/s1
• InChIKey: KLTVJQORPUTASC-IJFYMLFGSA-N
• XLogP: 6.77
• TPSA: 115.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.14
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-3-[(E)-[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]iminomethyl]cyclohexyl]carbamate?

The IUPAC name of tert-butyl N-[(1S)-3-[(E)-[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]iminomethyl]cyclohexyl]carbamate (CID 144940897) is tert-butyl N-[(1S)-3-[(E)-[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]iminomethyl]cyclohexyl]carbamate.

What is the SMILES notation for tert-butyl N-[(1S)-3-[(E)-[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]iminomethyl]cyclohexyl]carbamate?

The canonical SMILES for tert-butyl N-[(1S)-3-[(E)-[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]iminomethyl]cyclohexyl]carbamate is CC(C)(C)OC(=O)N[C@H]1CCCC(/C=N/c2ncc(Cl)c(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)n2)C1.

What is the InChIKey of tert-butyl N-[(1S)-3-[(E)-[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]iminomethyl]cyclohexyl]carbamate?

The InChIKey is KLTVJQORPUTASC-IJFYMLFGSA-N. The full InChI is InChI=1S/C30H32ClN5O4S/c1-30(2,3)40-29(37)34-21-11-9-10-20(16-21)17-32-28-33-18-25(31)27(35-28)24-19-36(26-15-8-7-14-23(24)26)41(38,39)22-12-5-4-6-13-22/h4-8,12-15,17-21H,9-11,16H2,1-3H3,(H,34,37)/b32-17+/t20?,21-/m0/s1.

What are the key properties of tert-butyl N-[(1S)-3-[(E)-[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]iminomethyl]cyclohexyl]carbamate?

tert-butyl N-[(1S)-3-[(E)-[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]iminomethyl]cyclohexyl]carbamate has a molecular weight of 594.14 g/mol, XLogP of 6.77, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S)-3-[(E)-[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]iminomethyl]cyclohexyl]carbamate is sourced from PubChem (CID 144940897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).