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

C27H27N5O5S — CID 66646278

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

tert-butyl N-[2-[3-[1-[4-(1H-pyrazol-4-yl)phenyl]sulfonylpyrrol-3-yl]prop-2-enoylamino]phenyl]carbamate (PubChem CID 66646278) has the molecular formula C27H27N5O5S and a molecular weight of 533.61 g/mol. Its IUPAC name is tert-butyl N-[2-[3-[1-[4-(1H-pyrazol-4-yl)phenyl]sulfonylpyrrol-3-yl]prop-2-enoylamino]phenyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[3-[1-[4-(1H-pyrazol-4-yl)phenyl]sulfonylpyrrol-3-yl]prop-2-enoylamino]phenyl]carbamate
• PubChem CID: 66646278
• Molecular Formula: C27H27N5O5S
• Molecular Weight: 533.61 g/mol
• Exact Mass: 533.17
• IUPAC Name: tert-butyl N-[2-[3-[1-[4-(1H-pyrazol-4-yl)phenyl]sulfonylpyrrol-3-yl]prop-2-enoylamino]phenyl]carbamate
• SMILES: CC(C)(C)OC(=O)Nc1ccccc1NC(=O)C=Cc1ccn(S(=O)(=O)c2ccc(-c3cn[nH]c3)cc2)c1
• InChI: InChI=1S/C27H27N5O5S/c1-27(2,3)37-26(34)31-24-7-5-4-6-23(24)30-25(33)13-8-19-14-15-32(18-19)38(35,36)22-11-9-20(10-12-22)21-16-28-29-17-21/h4-18H,1-3H3,(H,28,29)(H,30,33)(H,31,34)
• InChIKey: YJPMPGNSKDTFHE-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 135.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.61
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	3
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-(1H-pyrazol-4-yl)phenyl]sulfonylpyrrol-3-yl]prop-2-enoylamino]phenyl]carbamate?

The IUPAC name of tert-butyl N-[2-[3-[1-[4-(1H-pyrazol-4-yl)phenyl]sulfonylpyrrol-3-yl]prop-2-enoylamino]phenyl]carbamate (CID 66646278) is tert-butyl N-[2-[3-[1-[4-(1H-pyrazol-4-yl)phenyl]sulfonylpyrrol-3-yl]prop-2-enoylamino]phenyl]carbamate.

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

The canonical SMILES for tert-butyl N-[2-[3-[1-[4-(1H-pyrazol-4-yl)phenyl]sulfonylpyrrol-3-yl]prop-2-enoylamino]phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccccc1NC(=O)C=Cc1ccn(S(=O)(=O)c2ccc(-c3cn[nH]c3)cc2)c1.

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

The InChIKey is YJPMPGNSKDTFHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O5S/c1-27(2,3)37-26(34)31-24-7-5-4-6-23(24)30-25(33)13-8-19-14-15-32(18-19)38(35,36)22-11-9-20(10-12-22)21-16-28-29-17-21/h4-18H,1-3H3,(H,28,29)(H,30,33)(H,31,34).

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

tert-butyl N-[2-[3-[1-[4-(1H-pyrazol-4-yl)phenyl]sulfonylpyrrol-3-yl]prop-2-enoylamino]phenyl]carbamate has a molecular weight of 533.61 g/mol, XLogP of 5.11, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[3-[1-[4-(1H-pyrazol-4-yl)phenyl]sulfonylpyrrol-3-yl]prop-2-enoylamino]phenyl]carbamate is sourced from PubChem (CID 66646278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).