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

C33H31IN4O3S — CID 21386272

IUPACN-[(Z)-1-[4-(dimethylamino)phenyl]-3-[4-[1-(4-iodoanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
SMILESCC(Sc1ccc(NC(=O)/C(=C/c2ccc(N(C)C)cc2)NC(=O)c2ccccc2)cc1)C(=O)Nc1ccc(I)cc1
InChIInChI=1S/C33H31IN4O3S/c1-22(31(39)35-26-13-11-25(34)12-14-26)42-29-19-15-27(16-20-29)36-33(41)30(37-32(40)24-7-5-4-6-8-24)21-23-9-17-28(18-10-23)38(2)3/h4-22H,1-3H3,(H,35,39)(H,36,41)(H,37,40)/b30-21-
InChIKeyVBGBBDRWZWKBGG-OFWBYEQRSA-N
MW690.61 g/mol
LogP6.89
Rot. Bonds10

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

N-[(Z)-1-[4-(dimethylamino)phenyl]-3-[4-[1-(4-iodoanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 21386272) has the molecular formula C33H31IN4O3S and a molecular weight of 690.61 g/mol. Its IUPAC name is N-[(Z)-1-[4-(dimethylamino)phenyl]-3-[4-[1-(4-iodoanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-1-[4-(dimethylamino)phenyl]-3-[4-[1-(4-iodoanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
PubChem CID21386272
Molecular FormulaC33H31IN4O3S
Molecular Weight690.61 g/mol
Exact Mass690.12
IUPAC NameN-[(Z)-1-[4-(dimethylamino)phenyl]-3-[4-[1-(4-iodoanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
SMILESCC(Sc1ccc(NC(=O)/C(=C/c2ccc(N(C)C)cc2)NC(=O)c2ccccc2)cc1)C(=O)Nc1ccc(I)cc1
InChIInChI=1S/C33H31IN4O3S/c1-22(31(39)35-26-13-11-25(34)12-14-26)42-29-19-15-27(16-20-29)36-33(41)30(37-32(40)24-7-5-4-6-8-24)21-23-9-17-28(18-10-23)38(2)3/h4-22H,1-3H3,(H,35,39)(H,36,41)(H,37,40)/b30-21-
InChIKeyVBGBBDRWZWKBGG-OFWBYEQRSA-N
XLogP6.89
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.61
LogP ≤ 56.89
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-1-(4-bromophenyl)-3-[4-[1-(4-iodoanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22191070
N-[(Z)-1-[4-(dimethylamino)phenyl]-3-[4-[1-(2-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 21386250
N-[(Z)-1-[4-(dimethylamino)phenyl]-3-[4-[1-(2,6-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 21386265
N-[(Z)-3-[4-[1-(2,3-dichloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide
CID 21386239
methyl 2-[2-[4-[[(Z)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate
CID 21386273
N-[(Z)-3-[4-[1-(4-iodoanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22189600
N-[(Z)-3-[4-[1-(4-acetamidoanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22190034
4-[2-[4-[[(Z)-2-benzamido-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoic acid
CID 22190030
4-[2-[4-[[(Z)-2-benzamido-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzamide
CID 21383560
N-[(Z)-3-[4-[1-(2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide
CID 21386262
4-[2-[4-[[(Z)-2-benzamido-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoic acid
CID 22188140
N-[(Z)-3-[4-[1-(3,5-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22189996

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-[4-(dimethylamino)phenyl]-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-(dimethylamino)phenyl]-3-[4-[1-(4-iodoanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 21386272) is N-[(Z)-1-[4-(dimethylamino)phenyl]-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-(dimethylamino)phenyl]-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-(dimethylamino)phenyl]-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(N(C)C)cc2)NC(=O)c2ccccc2)cc1)C(=O)Nc1ccc(I)cc1.
What is the InChIKey of N-[(Z)-1-[4-(dimethylamino)phenyl]-3-[4-[1-(4-iodoanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is VBGBBDRWZWKBGG-OFWBYEQRSA-N. The full InChI is InChI=1S/C33H31IN4O3S/c1-22(31(39)35-26-13-11-25(34)12-14-26)42-29-19-15-27(16-20-29)36-33(41)30(37-32(40)24-7-5-4-6-8-24)21-23-9-17-28(18-10-23)38(2)3/h4-22H,1-3H3,(H,35,39)(H,36,41)(H,37,40)/b30-21-.
What are the key properties of N-[(Z)-1-[4-(dimethylamino)phenyl]-3-[4-[1-(4-iodoanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?
N-[(Z)-1-[4-(dimethylamino)phenyl]-3-[4-[1-(4-iodoanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 690.61 g/mol, XLogP of 6.89, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-[4-(dimethylamino)phenyl]-3-[4-[1-(4-iodoanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 21386272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).