2-fluoro-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(1-phenylethylsulfamoyl)phenyl]benzamide

C32H33FN4O4S — CID 46110417

IUPAC2-fluoro-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(1-phenylethylsulfamoyl)phenyl]benzamide
SMILESCOc1ccccc1N1CCN(c2ccc(NC(=O)c3ccccc3F)cc2S(=O)(=O)NC(C)c2ccccc2)CC1
InChIInChI=1S/C32H33FN4O4S/c1-23(24-10-4-3-5-11-24)35-42(39,40)31-22-25(34-32(38)26-12-6-7-13-27(26)33)16-17-29(31)37-20-18-36(19-21-37)28-14-8-9-15-30(28)41-2/h3-17,22-23,35H,18-21H2,1-2H3,(H,34,38)
InChIKeyGXZHBNKGRFSEOK-UHFFFAOYSA-N
MW588.71 g/mol
LogP5.45
Rot. Bonds9

About 2-fluoro-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(1-phenylethylsulfamoyl)phenyl]benzamide

2-fluoro-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(1-phenylethylsulfamoyl)phenyl]benzamide (PubChem CID 46110417) has the molecular formula C32H33FN4O4S and a molecular weight of 588.71 g/mol. Its IUPAC name is 2-fluoro-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(1-phenylethylsulfamoyl)phenyl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(1-phenylethylsulfamoyl)phenyl]benzamide
PubChem CID46110417
Molecular FormulaC32H33FN4O4S
Molecular Weight588.71 g/mol
Exact Mass588.22
IUPAC Name2-fluoro-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(1-phenylethylsulfamoyl)phenyl]benzamide
SMILESCOc1ccccc1N1CCN(c2ccc(NC(=O)c3ccccc3F)cc2S(=O)(=O)NC(C)c2ccccc2)CC1
InChIInChI=1S/C32H33FN4O4S/c1-23(24-10-4-3-5-11-24)35-42(39,40)31-22-25(34-32(38)26-12-6-7-13-27(26)33)16-17-29(31)37-20-18-36(19-21-37)28-14-8-9-15-30(28)41-2/h3-17,22-23,35H,18-21H2,1-2H3,(H,34,38)
InChIKeyGXZHBNKGRFSEOK-UHFFFAOYSA-N
XLogP5.45
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.71
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[4-(4-ethylpiperazin-1-yl)-3-(1-phenylethylsulfamoyl)phenyl]-2-methoxybenzamide
CID 46110278
N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(1-phenylethylsulfamoyl)phenyl]-2-phenylacetamide
CID 46110405
N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]hexanamide
CID 98394961
N-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-3-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]-2-methylpropanamide
CID 98197924
5-[(2,2-diphenylacetyl)amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(1-phenylethyl)benzamide
CID 3900419
1-[2-[[(2R)-butan-2-yl]sulfamoyl]-4-[(2-fluorobenzoyl)amino]phenyl]piperidine-4-carboxamide
CID 93018883
1-[4-[(3,5-dimethoxybenzoyl)amino]-2-(1-phenylethylsulfamoyl)phenyl]piperidine-4-carboxamide
CID 46110555
5-[(3-fluorophenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(1-phenylethyl)benzamide
CID 3938909
5-(methanesulfonamido)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(1-phenylethyl)benzenesulfonamide
CID 46110604
N-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-3-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]hexanamide
CID 98394959
2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(3-methylbutanoylamino)-N-[(1R)-1-phenylethyl]benzamide
CID 1063445
2,4,5-trimethoxy-N-[3-[(2-methoxyphenyl)sulfamoyl]-4-pyrrolidin-1-ylphenyl]benzamide
CID 3359599

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(1-phenylethylsulfamoyl)phenyl]benzamide?
The IUPAC name of 2-fluoro-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(1-phenylethylsulfamoyl)phenyl]benzamide (CID 46110417) is 2-fluoro-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(1-phenylethylsulfamoyl)phenyl]benzamide.
What is the SMILES notation for 2-fluoro-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(1-phenylethylsulfamoyl)phenyl]benzamide?
The canonical SMILES for 2-fluoro-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(1-phenylethylsulfamoyl)phenyl]benzamide is COc1ccccc1N1CCN(c2ccc(NC(=O)c3ccccc3F)cc2S(=O)(=O)NC(C)c2ccccc2)CC1.
What is the InChIKey of 2-fluoro-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(1-phenylethylsulfamoyl)phenyl]benzamide?
The InChIKey is GXZHBNKGRFSEOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33FN4O4S/c1-23(24-10-4-3-5-11-24)35-42(39,40)31-22-25(34-32(38)26-12-6-7-13-27(26)33)16-17-29(31)37-20-18-36(19-21-37)28-14-8-9-15-30(28)41-2/h3-17,22-23,35H,18-21H2,1-2H3,(H,34,38).
What are the key properties of 2-fluoro-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(1-phenylethylsulfamoyl)phenyl]benzamide?
2-fluoro-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(1-phenylethylsulfamoyl)phenyl]benzamide has a molecular weight of 588.71 g/mol, XLogP of 5.45, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(1-phenylethylsulfamoyl)phenyl]benzamide is sourced from PubChem (CID 46110417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).