N-[(Z)-3-[3-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide

C30H23Cl2N3O3S — CID 19304819

IUPACN-[(Z)-3-[3-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
SMILESO=C(CSc1cccc(NC(=O)/C(=C/c2ccccc2)NC(=O)c2ccccc2)c1)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C30H23Cl2N3O3S/c31-25-15-14-23(18-26(25)32)33-28(36)19-39-24-13-7-12-22(17-24)34-30(38)27(16-20-8-3-1-4-9-20)35-29(37)21-10-5-2-6-11-21/h1-18H,19H2,(H,33,36)(H,34,38)(H,35,37)/b27-16-
InChIKeyKOMRDJUUTZKGSH-YUMHPJSZSA-N
MW576.51 g/mol
LogP7.13
Rot. Bonds9

About N-[(Z)-3-[3-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide

N-[(Z)-3-[3-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide (PubChem CID 19304819) has the molecular formula C30H23Cl2N3O3S and a molecular weight of 576.51 g/mol. Its IUPAC name is N-[(Z)-3-[3-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-3-[3-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
PubChem CID19304819
Molecular FormulaC30H23Cl2N3O3S
Molecular Weight576.51 g/mol
Exact Mass575.08
IUPAC NameN-[(Z)-3-[3-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
SMILESO=C(CSc1cccc(NC(=O)/C(=C/c2ccccc2)NC(=O)c2ccccc2)c1)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C30H23Cl2N3O3S/c31-25-15-14-23(18-26(25)32)33-28(36)19-39-24-13-7-12-22(17-24)34-30(38)27(16-20-8-3-1-4-9-20)35-29(37)21-10-5-2-6-11-21/h1-18H,19H2,(H,33,36)(H,34,38)(H,35,37)/b27-16-
InChIKeyKOMRDJUUTZKGSH-YUMHPJSZSA-N
XLogP7.13
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.51
LogP ≤ 57.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-3-[3-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19313747
N-[(Z)-3-[3-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 19312883
N-[(Z)-3-[3-[2-(4-bromoanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 19304807
N-[(Z)-1-(4-bromophenyl)-3-[4-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22191110
5-[[2-[3-[[(Z)-2-benzamido-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-2-chlorobenzoic acid
CID 19313785
5-[[2-[3-[[(Z)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-2-chlorobenzoic acid
CID 19310617
N-[(Z)-3-[4-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide
CID 22188170
N-[(Z)-3-[3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide
CID 19312302
N-[(E)-3-[3-(2-anilino-2-oxoethyl)sulfanylanilino]-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19305379
N-[(Z)-3-[3-[2-(4-chloroanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide
CID 19312299
N-[(Z)-3-[3-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19310621
N-[(Z)-1-(4-chlorophenyl)-3-[3-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19305976

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[3-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-3-[3-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide (CID 19304819) is N-[(Z)-3-[3-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-3-[3-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-3-[3-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide is O=C(CSc1cccc(NC(=O)/C(=C/c2ccccc2)NC(=O)c2ccccc2)c1)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[(Z)-3-[3-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide?
The InChIKey is KOMRDJUUTZKGSH-YUMHPJSZSA-N. The full InChI is InChI=1S/C30H23Cl2N3O3S/c31-25-15-14-23(18-26(25)32)33-28(36)19-39-24-13-7-12-22(17-24)34-30(38)27(16-20-8-3-1-4-9-20)35-29(37)21-10-5-2-6-11-21/h1-18H,19H2,(H,33,36)(H,34,38)(H,35,37)/b27-16-.
What are the key properties of N-[(Z)-3-[3-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide?
N-[(Z)-3-[3-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide has a molecular weight of 576.51 g/mol, XLogP of 7.13, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-[3-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19304819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).