N-[(Z)-1-naphthalen-1-yl-3-oxo-3-[4-[2-oxo-1-phenyl-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide

C40H32N4O5S2 — CID 22188495

IUPACN-[(Z)-1-naphthalen-1-yl-3-oxo-3-[4-[2-oxo-1-phenyl-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
SMILESNS(=O)(=O)c1ccc(NC(=O)C(Sc2ccc(NC(=O)/C(=C/c3cccc4ccccc34)NC(=O)c3ccccc3)cc2)c2ccccc2)cc1
InChIInChI=1S/C40H32N4O5S2/c41-51(48,49)34-24-20-32(21-25-34)43-40(47)37(28-11-3-1-4-12-28)50-33-22-18-31(19-23-33)42-39(46)36(44-38(45)29-13-5-2-6-14-29)26-30-16-9-15-27-10-7-8-17-35(27)30/h1-26,37H,(H,42,46)(H,43,47)(H,44,45)(H2,41,48,49)/b36-26-
InChIKeyKCTZFBHLBDONIV-QYVLQNAGSA-N
MW712.85 g/mol
LogP7.37
Rot. Bonds11

About N-[(Z)-1-naphthalen-1-yl-3-oxo-3-[4-[2-oxo-1-phenyl-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide

N-[(Z)-1-naphthalen-1-yl-3-oxo-3-[4-[2-oxo-1-phenyl-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide (PubChem CID 22188495) has the molecular formula C40H32N4O5S2 and a molecular weight of 712.85 g/mol. Its IUPAC name is N-[(Z)-1-naphthalen-1-yl-3-oxo-3-[4-[2-oxo-1-phenyl-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-1-naphthalen-1-yl-3-oxo-3-[4-[2-oxo-1-phenyl-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
PubChem CID22188495
Molecular FormulaC40H32N4O5S2
Molecular Weight712.85 g/mol
Exact Mass712.18
IUPAC NameN-[(Z)-1-naphthalen-1-yl-3-oxo-3-[4-[2-oxo-1-phenyl-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
SMILESNS(=O)(=O)c1ccc(NC(=O)C(Sc2ccc(NC(=O)/C(=C/c3cccc4ccccc34)NC(=O)c3ccccc3)cc2)c2ccccc2)cc1
InChIInChI=1S/C40H32N4O5S2/c41-51(48,49)34-24-20-32(21-25-34)43-40(47)37(28-11-3-1-4-12-28)50-33-22-18-31(19-23-33)42-39(46)36(44-38(45)29-13-5-2-6-14-29)26-30-16-9-15-27-10-7-8-17-35(27)30/h1-26,37H,(H,42,46)(H,43,47)(H,44,45)(H2,41,48,49)/b36-26-
InChIKeyKCTZFBHLBDONIV-QYVLQNAGSA-N
XLogP7.37
TPSA147.46 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.85
LogP ≤ 57.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-1-naphthalen-1-yl-3-oxo-3-[3-[2-oxo-1-phenyl-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19311632
N-[(Z)-1-(2-methylphenyl)-3-oxo-3-[4-[2-oxo-1-phenyl-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 22189755
N-[(Z)-3-oxo-3-[4-[2-oxo-1-phenyl-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]-1-phenylprop-1-en-2-yl]benzamide
CID 21383697
5-[[2-[4-[[(Z)-2-benzamido-3-naphthalen-1-ylprop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-2-hydroxybenzoic acid
CID 22188501
5-[[2-[4-[[(Z)-2-benzamido-3-naphthalen-1-ylprop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-2-chlorobenzoic acid
CID 22188488
N-[(Z)-3-[4-[2-(3,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide
CID 22188472
N-[(Z)-1-naphthalen-1-yl-3-oxo-3-[4-[2-oxo-1-phenyl-2-(pyridin-2-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19714740
N-[(Z)-1-(4-chlorophenyl)-3-oxo-3-[4-[2-oxo-1-phenyl-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 21384537
N-[(E)-1-naphthalen-1-yl-3-oxo-3-[3-[2-oxo-1-phenyl-2-(pyridin-4-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19320588
5-[[2-[3-[[(E)-2-benzamido-3-naphthalen-1-ylprop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-2-hydroxybenzoic acid
CID 19311638
N-[(E)-1-naphthalen-1-yl-3-[3-[2-(4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19311594
N-[(E)-3-[3-[2-(3,4-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide
CID 19311592

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-naphthalen-1-yl-3-oxo-3-[4-[2-oxo-1-phenyl-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-1-naphthalen-1-yl-3-oxo-3-[4-[2-oxo-1-phenyl-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide (CID 22188495) is N-[(Z)-1-naphthalen-1-yl-3-oxo-3-[4-[2-oxo-1-phenyl-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-1-naphthalen-1-yl-3-oxo-3-[4-[2-oxo-1-phenyl-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-1-naphthalen-1-yl-3-oxo-3-[4-[2-oxo-1-phenyl-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide is NS(=O)(=O)c1ccc(NC(=O)C(Sc2ccc(NC(=O)/C(=C/c3cccc4ccccc34)NC(=O)c3ccccc3)cc2)c2ccccc2)cc1.
What is the InChIKey of N-[(Z)-1-naphthalen-1-yl-3-oxo-3-[4-[2-oxo-1-phenyl-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?
The InChIKey is KCTZFBHLBDONIV-QYVLQNAGSA-N. The full InChI is InChI=1S/C40H32N4O5S2/c41-51(48,49)34-24-20-32(21-25-34)43-40(47)37(28-11-3-1-4-12-28)50-33-22-18-31(19-23-33)42-39(46)36(44-38(45)29-13-5-2-6-14-29)26-30-16-9-15-27-10-7-8-17-35(27)30/h1-26,37H,(H,42,46)(H,43,47)(H,44,45)(H2,41,48,49)/b36-26-.
What are the key properties of N-[(Z)-1-naphthalen-1-yl-3-oxo-3-[4-[2-oxo-1-phenyl-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?
N-[(Z)-1-naphthalen-1-yl-3-oxo-3-[4-[2-oxo-1-phenyl-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide has a molecular weight of 712.85 g/mol, XLogP of 7.37, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-naphthalen-1-yl-3-oxo-3-[4-[2-oxo-1-phenyl-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide is sourced from PubChem (CID 22188495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).