4-[[2-[4-[[(Z)-2-benzamido-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzamide

C31H24Cl2N4O4S — CID 21385310

IUPAC4-[[2-[4-[[(Z)-2-benzamido-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzamide
SMILESNC(=O)c1ccc(NC(=O)CSc2ccc(NC(=O)/C(=C/c3c(Cl)cccc3Cl)NC(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C31H24Cl2N4O4S/c32-25-7-4-8-26(33)24(25)17-27(37-30(40)20-5-2-1-3-6-20)31(41)36-22-13-15-23(16-14-22)42-18-28(38)35-21-11-9-19(10-12-21)29(34)39/h1-17H,18H2,(H2,34,39)(H,35,38)(H,36,41)(H,37,40)/b27-17-
InChIKeyKDPRLRSSKSQYQF-PKAZHMFMSA-N
MW619.53 g/mol
LogP6.23
Rot. Bonds10

About 4-[[2-[4-[[(Z)-2-benzamido-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzamide

4-[[2-[4-[[(Z)-2-benzamido-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzamide (PubChem CID 21385310) has the molecular formula C31H24Cl2N4O4S and a molecular weight of 619.53 g/mol. Its IUPAC name is 4-[[2-[4-[[(Z)-2-benzamido-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzamide.

Molecular Properties

Compound Name4-[[2-[4-[[(Z)-2-benzamido-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzamide
PubChem CID21385310
Molecular FormulaC31H24Cl2N4O4S
Molecular Weight619.53 g/mol
Exact Mass618.09
IUPAC Name4-[[2-[4-[[(Z)-2-benzamido-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzamide
SMILESNC(=O)c1ccc(NC(=O)CSc2ccc(NC(=O)/C(=C/c3c(Cl)cccc3Cl)NC(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C31H24Cl2N4O4S/c32-25-7-4-8-26(33)24(25)17-27(37-30(40)20-5-2-1-3-6-20)31(41)36-22-13-15-23(16-14-22)42-18-28(38)35-21-11-9-19(10-12-21)29(34)39/h1-17H,18H2,(H2,34,39)(H,35,38)(H,36,41)(H,37,40)/b27-17-
InChIKeyKDPRLRSSKSQYQF-PKAZHMFMSA-N
XLogP6.23
TPSA130.39 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.53
LogP ≤ 56.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-1-(2,6-dichlorophenyl)-3-[3-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19307152
2-[[2-[3-[[(E)-2-benzamido-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzamide
CID 19307172
N-[(Z)-1-(2,6-dichlorophenyl)-3-[4-[2-(2-methoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 21385286
N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-[4-[2-(3-methylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 21383801
4-[[2-[4-[[(Z)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzamide
CID 22186748
N-[(E)-3-[3-(2-anilino-2-oxoethyl)sulfanylanilino]-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19305379
4-[[2-[4-[[2-benzamido-3-(5-phenylfuran-2-yl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzamide
CID 74017504
4-[[2-[3-[[(E)-2-benzamido-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzamide
CID 19311203
4-[[2-[3-[[(Z)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzamide
CID 19310627
N-[(Z)-1-(2-chlorophenyl)-3-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 21384025
N-[(Z)-1-(2,6-dichlorophenyl)-3-[4-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22783313
N-[(Z)-3-[4-(2-anilino-2-oxoethyl)sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22189624

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[4-[[(Z)-2-benzamido-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzamide?
The IUPAC name of 4-[[2-[4-[[(Z)-2-benzamido-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzamide (CID 21385310) is 4-[[2-[4-[[(Z)-2-benzamido-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzamide.
What is the SMILES notation for 4-[[2-[4-[[(Z)-2-benzamido-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzamide?
The canonical SMILES for 4-[[2-[4-[[(Z)-2-benzamido-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzamide is NC(=O)c1ccc(NC(=O)CSc2ccc(NC(=O)/C(=C/c3c(Cl)cccc3Cl)NC(=O)c3ccccc3)cc2)cc1.
What is the InChIKey of 4-[[2-[4-[[(Z)-2-benzamido-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzamide?
The InChIKey is KDPRLRSSKSQYQF-PKAZHMFMSA-N. The full InChI is InChI=1S/C31H24Cl2N4O4S/c32-25-7-4-8-26(33)24(25)17-27(37-30(40)20-5-2-1-3-6-20)31(41)36-22-13-15-23(16-14-22)42-18-28(38)35-21-11-9-19(10-12-21)29(34)39/h1-17H,18H2,(H2,34,39)(H,35,38)(H,36,41)(H,37,40)/b27-17-.
What are the key properties of 4-[[2-[4-[[(Z)-2-benzamido-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzamide?
4-[[2-[4-[[(Z)-2-benzamido-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzamide has a molecular weight of 619.53 g/mol, XLogP of 6.23, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[4-[[(Z)-2-benzamido-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzamide is sourced from PubChem (CID 21385310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).