N-[(Z)-1-(4-bromophenyl)-3-[4-[1-(4-iodoanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

C31H25BrIN3O3S — CID 22191070

IUPACN-[(Z)-1-(4-bromophenyl)-3-[4-[1-(4-iodoanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
SMILESCC(Sc1ccc(NC(=O)/C(=C/c2ccc(Br)cc2)NC(=O)c2ccccc2)cc1)C(=O)Nc1ccc(I)cc1
InChIInChI=1S/C31H25BrIN3O3S/c1-20(29(37)34-25-13-11-24(33)12-14-25)40-27-17-15-26(16-18-27)35-31(39)28(19-21-7-9-23(32)10-8-21)36-30(38)22-5-3-2-4-6-22/h2-20H,1H3,(H,34,37)(H,35,39)(H,36,38)/b28-19-
InChIKeyGZFSBFHQPLHPAQ-USHMODERSA-N
MW726.43 g/mol
LogP7.58
Rot. Bonds9

About N-[(Z)-1-(4-bromophenyl)-3-[4-[1-(4-iodoanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-1-(4-bromophenyl)-3-[4-[1-(4-iodoanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 22191070) has the molecular formula C31H25BrIN3O3S and a molecular weight of 726.43 g/mol. Its IUPAC name is N-[(Z)-1-(4-bromophenyl)-3-[4-[1-(4-iodoanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-1-(4-bromophenyl)-3-[4-[1-(4-iodoanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
PubChem CID22191070
Molecular FormulaC31H25BrIN3O3S
Molecular Weight726.43 g/mol
Exact Mass724.98
IUPAC NameN-[(Z)-1-(4-bromophenyl)-3-[4-[1-(4-iodoanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
SMILESCC(Sc1ccc(NC(=O)/C(=C/c2ccc(Br)cc2)NC(=O)c2ccccc2)cc1)C(=O)Nc1ccc(I)cc1
InChIInChI=1S/C31H25BrIN3O3S/c1-20(29(37)34-25-13-11-24(33)12-14-25)40-27-17-15-26(16-18-27)35-31(39)28(19-21-7-9-23(32)10-8-21)36-30(38)22-5-3-2-4-6-22/h2-20H,1H3,(H,34,37)(H,35,39)(H,36,38)/b28-19-
InChIKeyGZFSBFHQPLHPAQ-USHMODERSA-N
XLogP7.58
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.43
LogP ≤ 57.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 22191032
N-[(Z)-1-[4-(dimethylamino)phenyl]-3-[4-[1-(4-iodoanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 21386272
N-[(Z)-3-[4-[1-(4-iodoanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
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N-[(Z)-3-[4-[1-(3,5-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
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N-[(Z)-3-[4-[1-(4-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide
CID 22188092
N-[(Z)-3-[4-(1-anilino-1-oxopropan-2-yl)sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(4-bromophenyl)-3-[4-[1-(4-iodoanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-1-(4-bromophenyl)-3-[4-[1-(4-iodoanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 22191070) is N-[(Z)-1-(4-bromophenyl)-3-[4-[1-(4-iodoanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-1-(4-bromophenyl)-3-[4-[1-(4-iodoanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-1-(4-bromophenyl)-3-[4-[1-(4-iodoanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is CC(Sc1ccc(NC(=O)/C(=C/c2ccc(Br)cc2)NC(=O)c2ccccc2)cc1)C(=O)Nc1ccc(I)cc1.
What is the InChIKey of N-[(Z)-1-(4-bromophenyl)-3-[4-[1-(4-iodoanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is GZFSBFHQPLHPAQ-USHMODERSA-N. The full InChI is InChI=1S/C31H25BrIN3O3S/c1-20(29(37)34-25-13-11-24(33)12-14-25)40-27-17-15-26(16-18-27)35-31(39)28(19-21-7-9-23(32)10-8-21)36-30(38)22-5-3-2-4-6-22/h2-20H,1H3,(H,34,37)(H,35,39)(H,36,38)/b28-19-.
What are the key properties of N-[(Z)-1-(4-bromophenyl)-3-[4-[1-(4-iodoanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?
N-[(Z)-1-(4-bromophenyl)-3-[4-[1-(4-iodoanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 726.43 g/mol, XLogP of 7.58, 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-bromophenyl)-3-[4-[1-(4-iodoanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 22191070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).