N-[(E)-1-(3-bromophenyl)-3-[3-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

C32H28BrN3O3S — CID 19314901

IUPACN-[(E)-1-(3-bromophenyl)-3-[3-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
SMILESCc1cccc(NC(=O)CSc2cccc(NC(=O)/C(=C\c3cccc(Br)c3)NC(=O)c3ccccc3)c2)c1C
InChIInChI=1S/C32H28BrN3O3S/c1-21-9-6-16-28(22(21)2)35-30(37)20-40-27-15-8-14-26(19-27)34-32(39)29(18-23-10-7-13-25(33)17-23)36-31(38)24-11-4-3-5-12-24/h3-19H,20H2,1-2H3,(H,34,39)(H,35,37)(H,36,38)/b29-18+
InChIKeyKADIBSGJTQYCTI-RDRPBHBLSA-N
MW614.57 g/mol
LogP7.21
Rot. Bonds9

About N-[(E)-1-(3-bromophenyl)-3-[3-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-1-(3-bromophenyl)-3-[3-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19314901) has the molecular formula C32H28BrN3O3S and a molecular weight of 614.57 g/mol. Its IUPAC name is N-[(E)-1-(3-bromophenyl)-3-[3-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(E)-1-(3-bromophenyl)-3-[3-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
PubChem CID19314901
Molecular FormulaC32H28BrN3O3S
Molecular Weight614.57 g/mol
Exact Mass613.10
IUPAC NameN-[(E)-1-(3-bromophenyl)-3-[3-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
SMILESCc1cccc(NC(=O)CSc2cccc(NC(=O)/C(=C\c3cccc(Br)c3)NC(=O)c3ccccc3)c2)c1C
InChIInChI=1S/C32H28BrN3O3S/c1-21-9-6-16-28(22(21)2)35-30(37)20-40-27-15-8-14-26(19-27)34-32(39)29(18-23-10-7-13-25(33)17-23)36-31(38)24-11-4-3-5-12-24/h3-19H,20H2,1-2H3,(H,34,39)(H,35,37)(H,36,38)/b29-18+
InChIKeyKADIBSGJTQYCTI-RDRPBHBLSA-N
XLogP7.21
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.57
LogP ≤ 57.21
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)-1-(3-bromophenyl)-3-[3-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19314902
N-[(E)-1-(3-bromophenyl)-3-[3-[2-(3-methylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19314908
N-[(E)-3-[3-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylanilino]-1-(3-bromophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19314888
N-[(E)-3-[3-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide
CID 19314613
N-[(Z)-3-[3-[2-(4-bromoanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 19304807
N-[(Z)-1-(3-bromophenyl)-3-[3-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19301908
N-[(E)-1-(3-bromophenyl)-3-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19314953
2-[[2-[3-[[(E)-2-benzamido-3-(3-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzamide
CID 19313508
N-[(E)-1-(4-methoxyphenyl)-3-[3-[2-(2-methylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19308859
N-[(E)-1-(3-bromophenyl)-3-oxo-3-[3-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19321413
N-[(Z)-1-(4-bromophenyl)-3-[3-[2-(2-methoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19315211
N-[(E)-3-[3-[2-(2-methoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19313483

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(3-bromophenyl)-3-[3-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(E)-1-(3-bromophenyl)-3-[3-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 19314901) is N-[(E)-1-(3-bromophenyl)-3-[3-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(E)-1-(3-bromophenyl)-3-[3-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(E)-1-(3-bromophenyl)-3-[3-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is Cc1cccc(NC(=O)CSc2cccc(NC(=O)/C(=C\c3cccc(Br)c3)NC(=O)c3ccccc3)c2)c1C.
What is the InChIKey of N-[(E)-1-(3-bromophenyl)-3-[3-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is KADIBSGJTQYCTI-RDRPBHBLSA-N. The full InChI is InChI=1S/C32H28BrN3O3S/c1-21-9-6-16-28(22(21)2)35-30(37)20-40-27-15-8-14-26(19-27)34-32(39)29(18-23-10-7-13-25(33)17-23)36-31(38)24-11-4-3-5-12-24/h3-19H,20H2,1-2H3,(H,34,39)(H,35,37)(H,36,38)/b29-18+.
What are the key properties of N-[(E)-1-(3-bromophenyl)-3-[3-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?
N-[(E)-1-(3-bromophenyl)-3-[3-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 614.57 g/mol, XLogP of 7.21, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(3-bromophenyl)-3-[3-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19314901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).