tert-butyl N-[2-[3-[1-[4-[4-[(dimethylamino)methyl]phenyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enoylamino]phenyl]carbamate

C33H36N4O5S — CID 68529654

About tert-butyl N-[2-[3-[1-[4-[4-[(dimethylamino)methyl]phenyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enoylamino]phenyl]carbamate

tert-butyl N-[2-[3-[1-[4-[4-[(dimethylamino)methyl]phenyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enoylamino]phenyl]carbamate (PubChem CID 68529654) has the molecular formula C33H36N4O5S and a molecular weight of 600.74 g/mol. Its IUPAC name is tert-butyl N-[2-[3-[1-[4-[4-[(dimethylamino)methyl]phenyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enoylamino]phenyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[3-[1-[4-[4-[(dimethylamino)methyl]phenyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enoylamino]phenyl]carbamate
• PubChem CID: 68529654
• Molecular Formula: C33H36N4O5S
• Molecular Weight: 600.74 g/mol
• Exact Mass: 600.24
• IUPAC Name: tert-butyl N-[2-[3-[1-[4-[4-[(dimethylamino)methyl]phenyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enoylamino]phenyl]carbamate
• SMILES: CN(C)Cc1ccc(-c2ccc(S(=O)(=O)n3ccc(C=CC(=O)Nc4ccccc4NC(=O)OC(C)(C)C)c3)cc2)cc1
• InChI: InChI=1S/C33H36N4O5S/c1-33(2,3)42-32(39)35-30-9-7-6-8-29(30)34-31(38)19-12-25-20-21-37(23-25)43(40,41)28-17-15-27(16-18-28)26-13-10-24(11-14-26)22-36(4)5/h6-21,23H,22H2,1-5H3,(H,34,38)(H,35,39)
• InChIKey: RJBOVEBNJSSMDR-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 109.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.74
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[3-[1-[4-[4-[(dimethylamino)methyl]phenyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enoylamino]phenyl]carbamate?

The IUPAC name of tert-butyl N-[2-[3-[1-[4-[4-[(dimethylamino)methyl]phenyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enoylamino]phenyl]carbamate (CID 68529654) is tert-butyl N-[2-[3-[1-[4-[4-[(dimethylamino)methyl]phenyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enoylamino]phenyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[3-[1-[4-[4-[(dimethylamino)methyl]phenyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enoylamino]phenyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[3-[1-[4-[4-[(dimethylamino)methyl]phenyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enoylamino]phenyl]carbamate is CN(C)Cc1ccc(-c2ccc(S(=O)(=O)n3ccc(C=CC(=O)Nc4ccccc4NC(=O)OC(C)(C)C)c3)cc2)cc1.

What is the InChIKey of tert-butyl N-[2-[3-[1-[4-[4-[(dimethylamino)methyl]phenyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enoylamino]phenyl]carbamate?

The InChIKey is RJBOVEBNJSSMDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N4O5S/c1-33(2,3)42-32(39)35-30-9-7-6-8-29(30)34-31(38)19-12-25-20-21-37(23-25)43(40,41)28-17-15-27(16-18-28)26-13-10-24(11-14-26)22-36(4)5/h6-21,23H,22H2,1-5H3,(H,34,38)(H,35,39).

What are the key properties of tert-butyl N-[2-[3-[1-[4-[4-[(dimethylamino)methyl]phenyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enoylamino]phenyl]carbamate?

tert-butyl N-[2-[3-[1-[4-[4-[(dimethylamino)methyl]phenyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enoylamino]phenyl]carbamate has a molecular weight of 600.74 g/mol, XLogP of 6.45, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[3-[1-[4-[4-[(dimethylamino)methyl]phenyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enoylamino]phenyl]carbamate is sourced from PubChem (CID 68529654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).