(Z)-N-[6-(benzenesulfonamido)-6-oxohexyl]-N',N'-bis[(4-fluorophenyl)methyl]-2-hydroxybut-2-enediamide

C30H31F2N3O6S — CID 54686591

IUPAC(Z)-N-[6-(benzenesulfonamido)-6-oxohexyl]-N',N'-bis[(4-fluorophenyl)methyl]-2-hydroxybut-2-enediamide
SMILESO=C(CCCCCNC(=O)/C(O)=C/C(=O)N(Cc1ccc(F)cc1)Cc1ccc(F)cc1)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C30H31F2N3O6S/c31-24-14-10-22(11-15-24)20-35(21-23-12-16-25(32)17-13-23)29(38)19-27(36)30(39)33-18-6-2-5-9-28(37)34-42(40,41)26-7-3-1-4-8-26/h1,3-4,7-8,10-17,19,36H,2,5-6,9,18,20-21H2,(H,33,39)(H,34,37)/b27-19-
InChIKeyGJXCIEJXOKPAOE-DIBXZPPDSA-N
MW599.66 g/mol
LogP4.12
Rot. Bonds14

About (Z)-N-[6-(benzenesulfonamido)-6-oxohexyl]-N',N'-bis[(4-fluorophenyl)methyl]-2-hydroxybut-2-enediamide

(Z)-N-[6-(benzenesulfonamido)-6-oxohexyl]-N',N'-bis[(4-fluorophenyl)methyl]-2-hydroxybut-2-enediamide (PubChem CID 54686591) has the molecular formula C30H31F2N3O6S and a molecular weight of 599.66 g/mol. Its IUPAC name is (Z)-N-[6-(benzenesulfonamido)-6-oxohexyl]-N',N'-bis[(4-fluorophenyl)methyl]-2-hydroxybut-2-enediamide.

Molecular Properties

Compound Name(Z)-N-[6-(benzenesulfonamido)-6-oxohexyl]-N',N'-bis[(4-fluorophenyl)methyl]-2-hydroxybut-2-enediamide
PubChem CID54686591
Molecular FormulaC30H31F2N3O6S
Molecular Weight599.66 g/mol
Exact Mass599.19
IUPAC Name(Z)-N-[6-(benzenesulfonamido)-6-oxohexyl]-N',N'-bis[(4-fluorophenyl)methyl]-2-hydroxybut-2-enediamide
SMILESO=C(CCCCCNC(=O)/C(O)=C/C(=O)N(Cc1ccc(F)cc1)Cc1ccc(F)cc1)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C30H31F2N3O6S/c31-24-14-10-22(11-15-24)20-35(21-23-12-16-25(32)17-13-23)29(38)19-27(36)30(39)33-18-6-2-5-9-28(37)34-42(40,41)26-7-3-1-4-8-26/h1,3-4,7-8,10-17,19,36H,2,5-6,9,18,20-21H2,(H,33,39)(H,34,37)/b27-19-
InChIKeyGJXCIEJXOKPAOE-DIBXZPPDSA-N
XLogP4.12
TPSA132.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.66
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-N-[6-(benzenesulfonamido)-6-oxohexyl]-N',N'-bis[(4-fluorophenyl)methyl]-2-hydroxybut-2-enediamide with MolForge

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Related Compounds

2-[[(Z)-4-[bis[(4-fluorophenyl)methyl]amino]-2-hydroxy-4-oxobut-2-enoyl]amino]acetic acid
CID 54689390
N-(benzenesulfonyl)-4-(4-fluorophenyl)-4-oxobutanamide
CID 86997724
N,N'-bis(benzenesulfonyl)butanediamide
CID 12893964
2-(4-fluorophenyl)-N-(4-fluorophenyl)sulfonylacetamide
CID 56683687
3-[(4-fluorophenyl)sulfonylamino]-N-(3-phenylpropyl)propanamide
CID 35806898
6-[[2-(4-fluorophenyl)acetyl]amino]hexanoic acid
CID 16793042
6-(benzenesulfonamido)-N-hydroxyhexanamide
CID 11601667
N-[2-(4-fluorophenyl)ethyl]-4-phenylbutanamide
CID 2288121
1,1-dibenzyl-3-[2-(4-fluorophenyl)ethyl]urea
CID 108902120
2-[(4-fluorophenyl)sulfonylamino]-N-heptyl-3-phenylpropanamide
CID 20967531
(Z)-4-[(4-fluorophenyl)methyl-(1-phenylethyl)amino]-2-hydroxy-4-oxobut-2-enoic acid
CID 54689300
N'-[(Z)-13-[2-(benzenesulfonamido)-2-oxoethoxy]tridec-5-enyl]-N-methyloxamide
CID 126483539

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[6-(benzenesulfonamido)-6-oxohexyl]-N',N'-bis[(4-fluorophenyl)methyl]-2-hydroxybut-2-enediamide?
The IUPAC name of (Z)-N-[6-(benzenesulfonamido)-6-oxohexyl]-N',N'-bis[(4-fluorophenyl)methyl]-2-hydroxybut-2-enediamide (CID 54686591) is (Z)-N-[6-(benzenesulfonamido)-6-oxohexyl]-N',N'-bis[(4-fluorophenyl)methyl]-2-hydroxybut-2-enediamide.
What is the SMILES notation for (Z)-N-[6-(benzenesulfonamido)-6-oxohexyl]-N',N'-bis[(4-fluorophenyl)methyl]-2-hydroxybut-2-enediamide?
The canonical SMILES for (Z)-N-[6-(benzenesulfonamido)-6-oxohexyl]-N',N'-bis[(4-fluorophenyl)methyl]-2-hydroxybut-2-enediamide is O=C(CCCCCNC(=O)/C(O)=C/C(=O)N(Cc1ccc(F)cc1)Cc1ccc(F)cc1)NS(=O)(=O)c1ccccc1.
What is the InChIKey of (Z)-N-[6-(benzenesulfonamido)-6-oxohexyl]-N',N'-bis[(4-fluorophenyl)methyl]-2-hydroxybut-2-enediamide?
The InChIKey is GJXCIEJXOKPAOE-DIBXZPPDSA-N. The full InChI is InChI=1S/C30H31F2N3O6S/c31-24-14-10-22(11-15-24)20-35(21-23-12-16-25(32)17-13-23)29(38)19-27(36)30(39)33-18-6-2-5-9-28(37)34-42(40,41)26-7-3-1-4-8-26/h1,3-4,7-8,10-17,19,36H,2,5-6,9,18,20-21H2,(H,33,39)(H,34,37)/b27-19-.
What are the key properties of (Z)-N-[6-(benzenesulfonamido)-6-oxohexyl]-N',N'-bis[(4-fluorophenyl)methyl]-2-hydroxybut-2-enediamide?
(Z)-N-[6-(benzenesulfonamido)-6-oxohexyl]-N',N'-bis[(4-fluorophenyl)methyl]-2-hydroxybut-2-enediamide has a molecular weight of 599.66 g/mol, XLogP of 4.12, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[6-(benzenesulfonamido)-6-oxohexyl]-N',N'-bis[(4-fluorophenyl)methyl]-2-hydroxybut-2-enediamide is sourced from PubChem (CID 54686591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).