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

C30H22Cl3N3O3S — CID 21384420

IUPACN-[(Z)-1-(4-chlorophenyl)-3-[4-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
SMILESO=C(CSc1ccc(NC(=O)/C(=C/c2ccc(Cl)cc2)NC(=O)c2ccccc2)cc1)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C30H22Cl3N3O3S/c31-21-8-6-19(7-9-21)16-27(36-29(38)20-4-2-1-3-5-20)30(39)34-23-11-13-24(14-12-23)40-18-28(37)35-26-15-10-22(32)17-25(26)33/h1-17H,18H2,(H,34,39)(H,35,37)(H,36,38)/b27-16-
InChIKeySNYCRVFUPJSAMY-YUMHPJSZSA-N
MW610.95 g/mol
LogP7.79
Rot. Bonds9

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

N-[(Z)-1-(4-chlorophenyl)-3-[4-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 21384420) has the molecular formula C30H22Cl3N3O3S and a molecular weight of 610.95 g/mol. Its IUPAC name is N-[(Z)-1-(4-chlorophenyl)-3-[4-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-1-(4-chlorophenyl)-3-[4-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
PubChem CID21384420
Molecular FormulaC30H22Cl3N3O3S
Molecular Weight610.95 g/mol
Exact Mass609.04
IUPAC NameN-[(Z)-1-(4-chlorophenyl)-3-[4-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
SMILESO=C(CSc1ccc(NC(=O)/C(=C/c2ccc(Cl)cc2)NC(=O)c2ccccc2)cc1)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C30H22Cl3N3O3S/c31-21-8-6-19(7-9-21)16-27(36-29(38)20-4-2-1-3-5-20)30(39)34-23-11-13-24(14-12-23)40-18-28(37)35-26-15-10-22(32)17-25(26)33/h1-17H,18H2,(H,34,39)(H,35,37)(H,36,38)/b27-16-
InChIKeySNYCRVFUPJSAMY-YUMHPJSZSA-N
XLogP7.79
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.95
LogP ≤ 57.79
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-[(E)-3-[3-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19308849
N-[(E)-3-[4-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanylanilino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 124658020
N-[(Z)-3-[4-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22190071
N-[(Z)-1-(2,4-dichlorophenyl)-3-[4-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 21385080
N-[(Z)-3-[4-[2-(4-bromoanilino)-2-oxoethyl]sulfanylanilino]-1-(2,4-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 21385040
N-[(Z)-1-(4-bromophenyl)-3-[4-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22191110
N-[(Z)-3-[4-[2-(3-chloroanilino)-2-oxoethyl]sulfanylanilino]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide
CID 21386303
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
5-[[2-[4-[[(Z)-2-benzamido-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-2-chlorobenzoic acid
CID 21385090
N-[(E)-3-[3-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
CID 19314321
N-[(Z)-3-[4-[2-(4-chloroanilino)-2-oxoethyl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22187532
N-[(Z)-3-(4-chloroanilino)-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 6511350

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(4-chlorophenyl)-3-[4-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-1-(4-chlorophenyl)-3-[4-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 21384420) is N-[(Z)-1-(4-chlorophenyl)-3-[4-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-1-(4-chlorophenyl)-3-[4-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-1-(4-chlorophenyl)-3-[4-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is O=C(CSc1ccc(NC(=O)/C(=C/c2ccc(Cl)cc2)NC(=O)c2ccccc2)cc1)Nc1ccc(Cl)cc1Cl.
What is the InChIKey of N-[(Z)-1-(4-chlorophenyl)-3-[4-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is SNYCRVFUPJSAMY-YUMHPJSZSA-N. The full InChI is InChI=1S/C30H22Cl3N3O3S/c31-21-8-6-19(7-9-21)16-27(36-29(38)20-4-2-1-3-5-20)30(39)34-23-11-13-24(14-12-23)40-18-28(37)35-26-15-10-22(32)17-25(26)33/h1-17H,18H2,(H,34,39)(H,35,37)(H,36,38)/b27-16-.
What are the key properties of N-[(Z)-1-(4-chlorophenyl)-3-[4-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?
N-[(Z)-1-(4-chlorophenyl)-3-[4-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 610.95 g/mol, XLogP of 7.79, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(4-chlorophenyl)-3-[4-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 21384420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).