5-bromo-2-[2-[2-[[2-[4-[2-fluoro-5-[(2Z)-2-(formylhydrazinylidene)-2-(2-methylphenyl)ethyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethoxy]ethylcarbamoyl]pyridine-3-carboxylic acid;sulfane

C34H39BrFN7O7S — CID 176582464

IUPAC5-bromo-2-[2-[2-[[2-[4-[2-fluoro-5-[(2Z)-2-(formylhydrazinylidene)-2-(2-methylphenyl)ethyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethoxy]ethylcarbamoyl]pyridine-3-carboxylic acid;sulfane
SMILESCc1ccccc1/C(Cc1ccc(F)c(C(=O)N2CCN(C(=O)CNCCOCCNC(=O)c3ncc(Br)cc3C(=O)O)CC2)c1)=N\NC=O.S
InChIInChI=1S/C34H37BrFN7O7.H2S/c1-22-4-2-3-5-25(22)29(41-40-21-44)17-23-6-7-28(36)26(16-23)33(47)43-12-10-42(11-13-43)30(45)20-37-8-14-50-15-9-38-32(46)31-27(34(48)49)18-24(35)19-39-31;/h2-7,16,18-19,21,37H,8-15,17,20H2,1H3,(H,38,46)(H,40,44)(H,48,49);1H2/b41-29-;
InChIKeyTYPQPVZESZYFBK-AEHVZLEWSA-N
MW788.70 g/mol
LogP2.12
Rot. Bonds16

About 5-bromo-2-[2-[2-[[2-[4-[2-fluoro-5-[(2Z)-2-(formylhydrazinylidene)-2-(2-methylphenyl)ethyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethoxy]ethylcarbamoyl]pyridine-3-carboxylic acid;sulfane

5-bromo-2-[2-[2-[[2-[4-[2-fluoro-5-[(2Z)-2-(formylhydrazinylidene)-2-(2-methylphenyl)ethyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethoxy]ethylcarbamoyl]pyridine-3-carboxylic acid;sulfane (PubChem CID 176582464) has the molecular formula C34H39BrFN7O7S and a molecular weight of 788.70 g/mol. Its IUPAC name is 5-bromo-2-[2-[2-[[2-[4-[2-fluoro-5-[(2Z)-2-(formylhydrazinylidene)-2-(2-methylphenyl)ethyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethoxy]ethylcarbamoyl]pyridine-3-carboxylic acid;sulfane.

Molecular Properties

Compound Name5-bromo-2-[2-[2-[[2-[4-[2-fluoro-5-[(2Z)-2-(formylhydrazinylidene)-2-(2-methylphenyl)ethyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethoxy]ethylcarbamoyl]pyridine-3-carboxylic acid;sulfane
PubChem CID176582464
Molecular FormulaC34H39BrFN7O7S
Molecular Weight788.70 g/mol
Exact Mass787.18
IUPAC Name5-bromo-2-[2-[2-[[2-[4-[2-fluoro-5-[(2Z)-2-(formylhydrazinylidene)-2-(2-methylphenyl)ethyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethoxy]ethylcarbamoyl]pyridine-3-carboxylic acid;sulfane
SMILESCc1ccccc1/C(Cc1ccc(F)c(C(=O)N2CCN(C(=O)CNCCOCCNC(=O)c3ncc(Br)cc3C(=O)O)CC2)c1)=N\NC=O.S
InChIInChI=1S/C34H37BrFN7O7.H2S/c1-22-4-2-3-5-25(22)29(41-40-21-44)17-23-6-7-28(36)26(16-23)33(47)43-12-10-42(11-13-43)30(45)20-37-8-14-50-15-9-38-32(46)31-27(34(48)49)18-24(35)19-39-31;/h2-7,16,18-19,21,37H,8-15,17,20H2,1H3,(H,38,46)(H,40,44)(H,48,49);1H2/b41-29-;
InChIKeyTYPQPVZESZYFBK-AEHVZLEWSA-N
XLogP2.12
TPSA182.63 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500788.70
LogP ≤ 52.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[2-[2-[[2-[4-[2-fluoro-5-[(2Z)-2-(formylhydrazinylidene)-2-(2-methylphenyl)ethyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethoxy]ethylcarbamoyl]pyridine-3-carboxylic acid;sulfane?
The IUPAC name of 5-bromo-2-[2-[2-[[2-[4-[2-fluoro-5-[(2Z)-2-(formylhydrazinylidene)-2-(2-methylphenyl)ethyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethoxy]ethylcarbamoyl]pyridine-3-carboxylic acid;sulfane (CID 176582464) is 5-bromo-2-[2-[2-[[2-[4-[2-fluoro-5-[(2Z)-2-(formylhydrazinylidene)-2-(2-methylphenyl)ethyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethoxy]ethylcarbamoyl]pyridine-3-carboxylic acid;sulfane.
What is the SMILES notation for 5-bromo-2-[2-[2-[[2-[4-[2-fluoro-5-[(2Z)-2-(formylhydrazinylidene)-2-(2-methylphenyl)ethyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethoxy]ethylcarbamoyl]pyridine-3-carboxylic acid;sulfane?
The canonical SMILES for 5-bromo-2-[2-[2-[[2-[4-[2-fluoro-5-[(2Z)-2-(formylhydrazinylidene)-2-(2-methylphenyl)ethyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethoxy]ethylcarbamoyl]pyridine-3-carboxylic acid;sulfane is Cc1ccccc1/C(Cc1ccc(F)c(C(=O)N2CCN(C(=O)CNCCOCCNC(=O)c3ncc(Br)cc3C(=O)O)CC2)c1)=N\NC=O.S.
What is the InChIKey of 5-bromo-2-[2-[2-[[2-[4-[2-fluoro-5-[(2Z)-2-(formylhydrazinylidene)-2-(2-methylphenyl)ethyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethoxy]ethylcarbamoyl]pyridine-3-carboxylic acid;sulfane?
The InChIKey is TYPQPVZESZYFBK-AEHVZLEWSA-N. The full InChI is InChI=1S/C34H37BrFN7O7.H2S/c1-22-4-2-3-5-25(22)29(41-40-21-44)17-23-6-7-28(36)26(16-23)33(47)43-12-10-42(11-13-43)30(45)20-37-8-14-50-15-9-38-32(46)31-27(34(48)49)18-24(35)19-39-31;/h2-7,16,18-19,21,37H,8-15,17,20H2,1H3,(H,38,46)(H,40,44)(H,48,49);1H2/b41-29-;.
What are the key properties of 5-bromo-2-[2-[2-[[2-[4-[2-fluoro-5-[(2Z)-2-(formylhydrazinylidene)-2-(2-methylphenyl)ethyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethoxy]ethylcarbamoyl]pyridine-3-carboxylic acid;sulfane?
5-bromo-2-[2-[2-[[2-[4-[2-fluoro-5-[(2Z)-2-(formylhydrazinylidene)-2-(2-methylphenyl)ethyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethoxy]ethylcarbamoyl]pyridine-3-carboxylic acid;sulfane has a molecular weight of 788.70 g/mol, XLogP of 2.12, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[2-[2-[[2-[4-[2-fluoro-5-[(2Z)-2-(formylhydrazinylidene)-2-(2-methylphenyl)ethyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethoxy]ethylcarbamoyl]pyridine-3-carboxylic acid;sulfane is sourced from PubChem (CID 176582464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).