tert-butyl N-[2-[[(E)-3-(1-naphthalen-2-ylsulfonylpyrrol-3-yl)prop-2-enoyl]amino]phenyl]carbamate

C28H27N3O5S — CID 86630028

About tert-butyl N-[2-[[(E)-3-(1-naphthalen-2-ylsulfonylpyrrol-3-yl)prop-2-enoyl]amino]phenyl]carbamate

tert-butyl N-[2-[[(E)-3-(1-naphthalen-2-ylsulfonylpyrrol-3-yl)prop-2-enoyl]amino]phenyl]carbamate (PubChem CID 86630028) has the molecular formula C28H27N3O5S and a molecular weight of 517.61 g/mol. Its IUPAC name is tert-butyl N-[2-[[(E)-3-(1-naphthalen-2-ylsulfonylpyrrol-3-yl)prop-2-enoyl]amino]phenyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[(E)-3-(1-naphthalen-2-ylsulfonylpyrrol-3-yl)prop-2-enoyl]amino]phenyl]carbamate
• PubChem CID: 86630028
• Molecular Formula: C28H27N3O5S
• Molecular Weight: 517.61 g/mol
• Exact Mass: 517.17
• IUPAC Name: tert-butyl N-[2-[[(E)-3-(1-naphthalen-2-ylsulfonylpyrrol-3-yl)prop-2-enoyl]amino]phenyl]carbamate
• SMILES: CC(C)(C)OC(=O)Nc1ccccc1NC(=O)/C=C/c1ccn(S(=O)(=O)c2ccc3ccccc3c2)c1
• InChI: InChI=1S/C28H27N3O5S/c1-28(2,3)36-27(33)30-25-11-7-6-10-24(25)29-26(32)15-12-20-16-17-31(19-20)37(34,35)23-14-13-21-8-4-5-9-22(21)18-23/h4-19H,1-3H3,(H,29,32)(H,30,33)/b15-12+
• InChIKey: FNOIZJPYKUJZEH-NTCAYCPXSA-N
• XLogP: 5.88
• TPSA: 106.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.61
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[[(E)-3-(1-naphthalen-2-ylsulfonylpyrrol-3-yl)prop-2-enoyl]amino]phenyl]carbamate?

The IUPAC name of tert-butyl N-[2-[[(E)-3-(1-naphthalen-2-ylsulfonylpyrrol-3-yl)prop-2-enoyl]amino]phenyl]carbamate (CID 86630028) is tert-butyl N-[2-[[(E)-3-(1-naphthalen-2-ylsulfonylpyrrol-3-yl)prop-2-enoyl]amino]phenyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[[(E)-3-(1-naphthalen-2-ylsulfonylpyrrol-3-yl)prop-2-enoyl]amino]phenyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[[(E)-3-(1-naphthalen-2-ylsulfonylpyrrol-3-yl)prop-2-enoyl]amino]phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccccc1NC(=O)/C=C/c1ccn(S(=O)(=O)c2ccc3ccccc3c2)c1.

What is the InChIKey of tert-butyl N-[2-[[(E)-3-(1-naphthalen-2-ylsulfonylpyrrol-3-yl)prop-2-enoyl]amino]phenyl]carbamate?

The InChIKey is FNOIZJPYKUJZEH-NTCAYCPXSA-N. The full InChI is InChI=1S/C28H27N3O5S/c1-28(2,3)36-27(33)30-25-11-7-6-10-24(25)29-26(32)15-12-20-16-17-31(19-20)37(34,35)23-14-13-21-8-4-5-9-22(21)18-23/h4-19H,1-3H3,(H,29,32)(H,30,33)/b15-12+.

What are the key properties of tert-butyl N-[2-[[(E)-3-(1-naphthalen-2-ylsulfonylpyrrol-3-yl)prop-2-enoyl]amino]phenyl]carbamate?

tert-butyl N-[2-[[(E)-3-(1-naphthalen-2-ylsulfonylpyrrol-3-yl)prop-2-enoyl]amino]phenyl]carbamate has a molecular weight of 517.61 g/mol, XLogP of 5.88, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[(E)-3-(1-naphthalen-2-ylsulfonylpyrrol-3-yl)prop-2-enoyl]amino]phenyl]carbamate is sourced from PubChem (CID 86630028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).