tert-butyl N-[[5-(2-fluorophenyl)-1-[3-[(E)-3-(methylamino)-3-oxoprop-1-enyl]phenyl]sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate

C27H30FN3O5S — CID 166463422

IUPACtert-butyl N-[[5-(2-fluorophenyl)-1-[3-[(E)-3-(methylamino)-3-oxoprop-1-enyl]phenyl]sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate
SMILESCNC(=O)/C=C/c1cccc(S(=O)(=O)n2cc(CN(C)C(=O)OC(C)(C)C)cc2-c2ccccc2F)c1
InChIInChI=1S/C27H30FN3O5S/c1-27(2,3)36-26(33)30(5)17-20-16-24(22-11-6-7-12-23(22)28)31(18-20)37(34,35)21-10-8-9-19(15-21)13-14-25(32)29-4/h6-16,18H,17H2,1-5H3,(H,29,32)/b14-13+
InChIKeyGTPMTCVCAJAPMT-BUHFOSPRSA-N
MW527.62 g/mol
LogP4.66
Rot. Bonds7

About tert-butyl N-[[5-(2-fluorophenyl)-1-[3-[(E)-3-(methylamino)-3-oxoprop-1-enyl]phenyl]sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate

tert-butyl N-[[5-(2-fluorophenyl)-1-[3-[(E)-3-(methylamino)-3-oxoprop-1-enyl]phenyl]sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate (PubChem CID 166463422) has the molecular formula C27H30FN3O5S and a molecular weight of 527.62 g/mol. Its IUPAC name is tert-butyl N-[[5-(2-fluorophenyl)-1-[3-[(E)-3-(methylamino)-3-oxoprop-1-enyl]phenyl]sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[5-(2-fluorophenyl)-1-[3-[(E)-3-(methylamino)-3-oxoprop-1-enyl]phenyl]sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate
PubChem CID166463422
Molecular FormulaC27H30FN3O5S
Molecular Weight527.62 g/mol
Exact Mass527.19
IUPAC Nametert-butyl N-[[5-(2-fluorophenyl)-1-[3-[(E)-3-(methylamino)-3-oxoprop-1-enyl]phenyl]sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate
SMILESCNC(=O)/C=C/c1cccc(S(=O)(=O)n2cc(CN(C)C(=O)OC(C)(C)C)cc2-c2ccccc2F)c1
InChIInChI=1S/C27H30FN3O5S/c1-27(2,3)36-26(33)30(5)17-20-16-24(22-11-6-7-12-23(22)28)31(18-20)37(34,35)21-10-8-9-19(15-21)13-14-25(32)29-4/h6-16,18H,17H2,1-5H3,(H,29,32)/b14-13+
InChIKeyGTPMTCVCAJAPMT-BUHFOSPRSA-N
XLogP4.66
TPSA97.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.62
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 N-[[5-(2-fluorophenyl)-1-[3-[(E)-3-(methylamino)-3-oxoprop-1-enyl]phenyl]sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[[5-(2-fluorophenyl)-1-[3-[(E)-3-(methylamino)-3-oxoprop-1-enyl]phenyl]sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate (CID 166463422) is tert-butyl N-[[5-(2-fluorophenyl)-1-[3-[(E)-3-(methylamino)-3-oxoprop-1-enyl]phenyl]sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[[5-(2-fluorophenyl)-1-[3-[(E)-3-(methylamino)-3-oxoprop-1-enyl]phenyl]sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[[5-(2-fluorophenyl)-1-[3-[(E)-3-(methylamino)-3-oxoprop-1-enyl]phenyl]sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate is CNC(=O)/C=C/c1cccc(S(=O)(=O)n2cc(CN(C)C(=O)OC(C)(C)C)cc2-c2ccccc2F)c1.
What is the InChIKey of tert-butyl N-[[5-(2-fluorophenyl)-1-[3-[(E)-3-(methylamino)-3-oxoprop-1-enyl]phenyl]sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate?
The InChIKey is GTPMTCVCAJAPMT-BUHFOSPRSA-N. The full InChI is InChI=1S/C27H30FN3O5S/c1-27(2,3)36-26(33)30(5)17-20-16-24(22-11-6-7-12-23(22)28)31(18-20)37(34,35)21-10-8-9-19(15-21)13-14-25(32)29-4/h6-16,18H,17H2,1-5H3,(H,29,32)/b14-13+.
What are the key properties of tert-butyl N-[[5-(2-fluorophenyl)-1-[3-[(E)-3-(methylamino)-3-oxoprop-1-enyl]phenyl]sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate?
tert-butyl N-[[5-(2-fluorophenyl)-1-[3-[(E)-3-(methylamino)-3-oxoprop-1-enyl]phenyl]sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate has a molecular weight of 527.62 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[5-(2-fluorophenyl)-1-[3-[(E)-3-(methylamino)-3-oxoprop-1-enyl]phenyl]sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate is sourced from PubChem (CID 166463422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).