tert-butyl (E)-3-(1-naphthalen-2-ylsulfonylpyrrol-3-yl)prop-2-enoate

C21H21NO4S — CID 67191365

IUPACtert-butyl (E)-3-(1-naphthalen-2-ylsulfonylpyrrol-3-yl)prop-2-enoate
SMILESCC(C)(C)OC(=O)/C=C/c1ccn(S(=O)(=O)c2ccc3ccccc3c2)c1
InChIInChI=1S/C21H21NO4S/c1-21(2,3)26-20(23)11-8-16-12-13-22(15-16)27(24,25)19-10-9-17-6-4-5-7-18(17)14-19/h4-15H,1-3H3/b11-8+
InChIKeyQQYVCWHPKJQHEL-DHZHZOJOSA-N
MW383.47 g/mol
LogP4.23
Rot. Bonds4

About tert-butyl (E)-3-(1-naphthalen-2-ylsulfonylpyrrol-3-yl)prop-2-enoate

tert-butyl (E)-3-(1-naphthalen-2-ylsulfonylpyrrol-3-yl)prop-2-enoate (PubChem CID 67191365) has the molecular formula C21H21NO4S and a molecular weight of 383.47 g/mol. Its IUPAC name is tert-butyl (E)-3-(1-naphthalen-2-ylsulfonylpyrrol-3-yl)prop-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-3-(1-naphthalen-2-ylsulfonylpyrrol-3-yl)prop-2-enoate
PubChem CID67191365
Molecular FormulaC21H21NO4S
Molecular Weight383.47 g/mol
Exact Mass383.12
IUPAC Nametert-butyl (E)-3-(1-naphthalen-2-ylsulfonylpyrrol-3-yl)prop-2-enoate
SMILESCC(C)(C)OC(=O)/C=C/c1ccn(S(=O)(=O)c2ccc3ccccc3c2)c1
InChIInChI=1S/C21H21NO4S/c1-21(2,3)26-20(23)11-8-16-12-13-22(15-16)27(24,25)19-10-9-17-6-4-5-7-18(17)14-19/h4-15H,1-3H3/b11-8+
InChIKeyQQYVCWHPKJQHEL-DHZHZOJOSA-N
XLogP4.23
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-3-(1-naphthalen-2-ylsulfonylpyrrol-3-yl)prop-2-enoate?
The IUPAC name of tert-butyl (E)-3-(1-naphthalen-2-ylsulfonylpyrrol-3-yl)prop-2-enoate (CID 67191365) is tert-butyl (E)-3-(1-naphthalen-2-ylsulfonylpyrrol-3-yl)prop-2-enoate.
What is the SMILES notation for tert-butyl (E)-3-(1-naphthalen-2-ylsulfonylpyrrol-3-yl)prop-2-enoate?
The canonical SMILES for tert-butyl (E)-3-(1-naphthalen-2-ylsulfonylpyrrol-3-yl)prop-2-enoate is CC(C)(C)OC(=O)/C=C/c1ccn(S(=O)(=O)c2ccc3ccccc3c2)c1.
What is the InChIKey of tert-butyl (E)-3-(1-naphthalen-2-ylsulfonylpyrrol-3-yl)prop-2-enoate?
The InChIKey is QQYVCWHPKJQHEL-DHZHZOJOSA-N. The full InChI is InChI=1S/C21H21NO4S/c1-21(2,3)26-20(23)11-8-16-12-13-22(15-16)27(24,25)19-10-9-17-6-4-5-7-18(17)14-19/h4-15H,1-3H3/b11-8+.
What are the key properties of tert-butyl (E)-3-(1-naphthalen-2-ylsulfonylpyrrol-3-yl)prop-2-enoate?
tert-butyl (E)-3-(1-naphthalen-2-ylsulfonylpyrrol-3-yl)prop-2-enoate has a molecular weight of 383.47 g/mol, XLogP of 4.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-3-(1-naphthalen-2-ylsulfonylpyrrol-3-yl)prop-2-enoate is sourced from PubChem (CID 67191365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).