N-[(Z)-3-[4-[2-(3-chloroanilino)-2-oxoethyl]sulfanylanilino]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide

C32H29ClN4O3S — CID 21386303

IUPACN-[(Z)-3-[4-[2-(3-chloroanilino)-2-oxoethyl]sulfanylanilino]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide
SMILESCN(C)c1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(SCC(=O)Nc3cccc(Cl)c3)cc2)cc1
InChIInChI=1S/C32H29ClN4O3S/c1-37(2)27-15-11-22(12-16-27)19-29(36-31(39)23-7-4-3-5-8-23)32(40)35-25-13-17-28(18-14-25)41-21-30(38)34-26-10-6-9-24(33)20-26/h3-20H,21H2,1-2H3,(H,34,38)(H,35,40)(H,36,39)/b29-19-
InChIKeyNAJCLMSHMUQKBW-CEUNXORHSA-N
MW585.13 g/mol
LogP6.55
Rot. Bonds10

About N-[(Z)-3-[4-[2-(3-chloroanilino)-2-oxoethyl]sulfanylanilino]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-3-[4-[2-(3-chloroanilino)-2-oxoethyl]sulfanylanilino]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 21386303) has the molecular formula C32H29ClN4O3S and a molecular weight of 585.13 g/mol. Its IUPAC name is N-[(Z)-3-[4-[2-(3-chloroanilino)-2-oxoethyl]sulfanylanilino]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-3-[4-[2-(3-chloroanilino)-2-oxoethyl]sulfanylanilino]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide
PubChem CID21386303
Molecular FormulaC32H29ClN4O3S
Molecular Weight585.13 g/mol
Exact Mass584.16
IUPAC NameN-[(Z)-3-[4-[2-(3-chloroanilino)-2-oxoethyl]sulfanylanilino]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide
SMILESCN(C)c1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(SCC(=O)Nc3cccc(Cl)c3)cc2)cc1
InChIInChI=1S/C32H29ClN4O3S/c1-37(2)27-15-11-22(12-16-27)19-29(36-31(39)23-7-4-3-5-8-23)32(40)35-25-13-17-28(18-14-25)41-21-30(38)34-26-10-6-9-24(33)20-26/h3-20H,21H2,1-2H3,(H,34,38)(H,35,40)(H,36,39)/b29-19-
InChIKeyNAJCLMSHMUQKBW-CEUNXORHSA-N
XLogP6.55
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.13
LogP ≤ 56.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-1-[4-(dimethylamino)phenyl]-3-oxo-3-[4-[2-oxo-2-(pyridin-4-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19714152
N-[(E)-3-[3-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanylanilino]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide
CID 19308562
N-[(E)-1-[4-(dimethylamino)phenyl]-3-oxo-3-[3-[2-oxo-2-(4-phenoxyanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19308599
N-[(E)-3-[3-[2-(2-chloroanilino)-2-oxoethyl]sulfanylanilino]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide
CID 19308553
N-[(Z)-3-[4-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylanilino]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide
CID 22783378
N-[(Z)-3-[4-[2-(3-chloroanilino)-2-oxoethyl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide
CID 22188371
N-[(Z)-3-[4-[2-(3-methylanilino)-2-oxoethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22190069
N-[(Z)-3-[4-(2-anilino-2-oxoethyl)sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22190044
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)-1-(4-chlorophenyl)-3-[3-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19305976
N-[(Z)-1-(4-chlorophenyl)-3-[4-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 21384420
N-[(Z)-3-[4-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxoethyl]sulfanylanilino]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide
CID 21386364

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[4-[2-(3-chloroanilino)-2-oxoethyl]sulfanylanilino]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-3-[4-[2-(3-chloroanilino)-2-oxoethyl]sulfanylanilino]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide (CID 21386303) is N-[(Z)-3-[4-[2-(3-chloroanilino)-2-oxoethyl]sulfanylanilino]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-3-[4-[2-(3-chloroanilino)-2-oxoethyl]sulfanylanilino]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-3-[4-[2-(3-chloroanilino)-2-oxoethyl]sulfanylanilino]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide is CN(C)c1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(SCC(=O)Nc3cccc(Cl)c3)cc2)cc1.
What is the InChIKey of N-[(Z)-3-[4-[2-(3-chloroanilino)-2-oxoethyl]sulfanylanilino]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is NAJCLMSHMUQKBW-CEUNXORHSA-N. The full InChI is InChI=1S/C32H29ClN4O3S/c1-37(2)27-15-11-22(12-16-27)19-29(36-31(39)23-7-4-3-5-8-23)32(40)35-25-13-17-28(18-14-25)41-21-30(38)34-26-10-6-9-24(33)20-26/h3-20H,21H2,1-2H3,(H,34,38)(H,35,40)(H,36,39)/b29-19-.
What are the key properties of N-[(Z)-3-[4-[2-(3-chloroanilino)-2-oxoethyl]sulfanylanilino]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide?
N-[(Z)-3-[4-[2-(3-chloroanilino)-2-oxoethyl]sulfanylanilino]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 585.13 g/mol, XLogP of 6.55, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-[4-[2-(3-chloroanilino)-2-oxoethyl]sulfanylanilino]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 21386303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).