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

C36H30N4O5S2 — CID 21383697

IUPACN-[(Z)-3-oxo-3-[4-[2-oxo-1-phenyl-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]-1-phenylprop-1-en-2-yl]benzamide
SMILESNS(=O)(=O)c1ccc(NC(=O)C(Sc2ccc(NC(=O)/C(=C/c3ccccc3)NC(=O)c3ccccc3)cc2)c2ccccc2)cc1
InChIInChI=1S/C36H30N4O5S2/c37-47(44,45)31-22-18-29(19-23-31)39-36(43)33(26-12-6-2-7-13-26)46-30-20-16-28(17-21-30)38-35(42)32(24-25-10-4-1-5-11-25)40-34(41)27-14-8-3-9-15-27/h1-24,33H,(H,38,42)(H,39,43)(H,40,41)(H2,37,44,45)/b32-24-
InChIKeyYSAYPLKLYHSBBW-TZHWMEPESA-N
MW662.79 g/mol
LogP6.22
Rot. Bonds11

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

N-[(Z)-3-oxo-3-[4-[2-oxo-1-phenyl-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]-1-phenylprop-1-en-2-yl]benzamide (PubChem CID 21383697) has the molecular formula C36H30N4O5S2 and a molecular weight of 662.79 g/mol. Its IUPAC name is N-[(Z)-3-oxo-3-[4-[2-oxo-1-phenyl-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]-1-phenylprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-3-oxo-3-[4-[2-oxo-1-phenyl-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]-1-phenylprop-1-en-2-yl]benzamide
PubChem CID21383697
Molecular FormulaC36H30N4O5S2
Molecular Weight662.79 g/mol
Exact Mass662.17
IUPAC NameN-[(Z)-3-oxo-3-[4-[2-oxo-1-phenyl-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]-1-phenylprop-1-en-2-yl]benzamide
SMILESNS(=O)(=O)c1ccc(NC(=O)C(Sc2ccc(NC(=O)/C(=C/c3ccccc3)NC(=O)c3ccccc3)cc2)c2ccccc2)cc1
InChIInChI=1S/C36H30N4O5S2/c37-47(44,45)31-22-18-29(19-23-31)39-36(43)33(26-12-6-2-7-13-26)46-30-20-16-28(17-21-30)38-35(42)32(24-25-10-4-1-5-11-25)40-34(41)27-14-8-3-9-15-27/h1-24,33H,(H,38,42)(H,39,43)(H,40,41)(H2,37,44,45)/b32-24-
InChIKeyYSAYPLKLYHSBBW-TZHWMEPESA-N
XLogP6.22
TPSA147.46 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.79
LogP ≤ 56.22
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-[(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-[(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)-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
N-[(Z)-1-(4-chlorophenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19306160
N-[(Z)-3-[4-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-bromophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22191168
N-[(E)-1-[4-(dimethylamino)phenyl]-3-oxo-3-[3-[2-oxo-1-phenyl-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19308752
N-[(Z)-3-[4-[2-(3-chloro-4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 21383645
5-[[2-[4-[[(Z)-2-benzamido-3-phenylprop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-2-hydroxybenzoic acid
CID 21383703
4-[[2-[4-[[(Z)-2-benzamido-3-(4-phenylphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzamide
CID 22189338
N-[(Z)-1-(4-chlorophenyl)-3-oxo-3-[4-[1-oxo-1-(4-sulfamoylanilino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 21384397
N-[(Z)-3-[4-[2-(4-acetamidoanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-bromophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22191224
N-[(Z)-3-[4-[2-(4-acetamidoanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22187864

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-oxo-3-[4-[2-oxo-1-phenyl-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]-1-phenylprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-3-oxo-3-[4-[2-oxo-1-phenyl-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]-1-phenylprop-1-en-2-yl]benzamide (CID 21383697) is N-[(Z)-3-oxo-3-[4-[2-oxo-1-phenyl-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]-1-phenylprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-3-oxo-3-[4-[2-oxo-1-phenyl-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]-1-phenylprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-3-oxo-3-[4-[2-oxo-1-phenyl-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]-1-phenylprop-1-en-2-yl]benzamide is NS(=O)(=O)c1ccc(NC(=O)C(Sc2ccc(NC(=O)/C(=C/c3ccccc3)NC(=O)c3ccccc3)cc2)c2ccccc2)cc1.
What is the InChIKey of N-[(Z)-3-oxo-3-[4-[2-oxo-1-phenyl-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]-1-phenylprop-1-en-2-yl]benzamide?
The InChIKey is YSAYPLKLYHSBBW-TZHWMEPESA-N. The full InChI is InChI=1S/C36H30N4O5S2/c37-47(44,45)31-22-18-29(19-23-31)39-36(43)33(26-12-6-2-7-13-26)46-30-20-16-28(17-21-30)38-35(42)32(24-25-10-4-1-5-11-25)40-34(41)27-14-8-3-9-15-27/h1-24,33H,(H,38,42)(H,39,43)(H,40,41)(H2,37,44,45)/b32-24-.
What are the key properties of N-[(Z)-3-oxo-3-[4-[2-oxo-1-phenyl-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]-1-phenylprop-1-en-2-yl]benzamide?
N-[(Z)-3-oxo-3-[4-[2-oxo-1-phenyl-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]-1-phenylprop-1-en-2-yl]benzamide has a molecular weight of 662.79 g/mol, XLogP of 6.22, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-oxo-3-[4-[2-oxo-1-phenyl-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]-1-phenylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 21383697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).