3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-4-fluoro-N-(4-phenoxyphenyl)benzamide

C29H25ClFN3O4S — CID 3407818

IUPAC3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-4-fluoro-N-(4-phenoxyphenyl)benzamide
SMILESO=C(Nc1ccc(Oc2ccccc2)cc1)c1ccc(F)c(S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)c1
InChIInChI=1S/C29H25ClFN3O4S/c30-22-5-4-6-24(20-22)33-15-17-34(18-16-33)39(36,37)28-19-21(9-14-27(28)31)29(35)32-23-10-12-26(13-11-23)38-25-7-2-1-3-8-25/h1-14,19-20H,15-18H2,(H,32,35)
InChIKeyWNADBRHEUUAGTG-UHFFFAOYSA-N
MW566.05 g/mol
LogP6.03
Rot. Bonds7

About 3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-4-fluoro-N-(4-phenoxyphenyl)benzamide

3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-4-fluoro-N-(4-phenoxyphenyl)benzamide (PubChem CID 3407818) has the molecular formula C29H25ClFN3O4S and a molecular weight of 566.05 g/mol. Its IUPAC name is 3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-4-fluoro-N-(4-phenoxyphenyl)benzamide.

Molecular Properties

Compound Name3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-4-fluoro-N-(4-phenoxyphenyl)benzamide
PubChem CID3407818
Molecular FormulaC29H25ClFN3O4S
Molecular Weight566.05 g/mol
Exact Mass565.12
IUPAC Name3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-4-fluoro-N-(4-phenoxyphenyl)benzamide
SMILESO=C(Nc1ccc(Oc2ccccc2)cc1)c1ccc(F)c(S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)c1
InChIInChI=1S/C29H25ClFN3O4S/c30-22-5-4-6-24(20-22)33-15-17-34(18-16-33)39(36,37)28-19-21(9-14-27(28)31)29(35)32-23-10-12-26(13-11-23)38-25-7-2-1-3-8-25/h1-14,19-20H,15-18H2,(H,32,35)
InChIKeyWNADBRHEUUAGTG-UHFFFAOYSA-N
XLogP6.03
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.05
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-N-(4-methoxyphenyl)benzenesulfonamide
CID 2106114
2-chloro-4,5-difluoro-N-[3-[(4-methoxyphenyl)sulfamoyl]-4-morpholin-4-ylphenyl]benzamide
CID 3365317
4-chloro-N-[3-[(4-methoxyphenyl)sulfamoyl]-4-morpholin-4-ylphenyl]benzamide
CID 3465983
N-(3-chlorophenyl)-4-({[(3-methoxyphenyl)sulfonyl]amino}methyl)benzamide
CID 984406
(4-Chloro-3-pyrrolidin-1-ylsulfonylphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 2496304
4-fluoro-N-[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide
CID 2998546
4-fluoro-3-{[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl}-N-(4-phenoxyphenyl)benzamide
CID 3412770
N-(3,5-Dichlorophenyl)-4-fluoro-3-{[(4-methoxyphenyl)methyl]sulfamoyl}benzamide
CID 4069796
N-(4-ethylphenyl)-4-fluoro-3-{[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl}benzamide
CID 4229425
3-(4-acetylpiperazin-1-yl)sulfonyl-N-[4-(difluoromethoxy)phenyl]benzamide
CID 4876426
N-(2-chlorophenyl)-2-fluoro-5-{[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl}benzamide
CID 16034050
4-fluoro-3-{[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl}-N-(4-phenoxyphenyl)benzamide
CID 16034095

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-4-fluoro-N-(4-phenoxyphenyl)benzamide?
The IUPAC name of 3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-4-fluoro-N-(4-phenoxyphenyl)benzamide (CID 3407818) is 3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-4-fluoro-N-(4-phenoxyphenyl)benzamide.
What is the SMILES notation for 3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-4-fluoro-N-(4-phenoxyphenyl)benzamide?
The canonical SMILES for 3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-4-fluoro-N-(4-phenoxyphenyl)benzamide is O=C(Nc1ccc(Oc2ccccc2)cc1)c1ccc(F)c(S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)c1.
What is the InChIKey of 3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-4-fluoro-N-(4-phenoxyphenyl)benzamide?
The InChIKey is WNADBRHEUUAGTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClFN3O4S/c30-22-5-4-6-24(20-22)33-15-17-34(18-16-33)39(36,37)28-19-21(9-14-27(28)31)29(35)32-23-10-12-26(13-11-23)38-25-7-2-1-3-8-25/h1-14,19-20H,15-18H2,(H,32,35).
What are the key properties of 3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-4-fluoro-N-(4-phenoxyphenyl)benzamide?
3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-4-fluoro-N-(4-phenoxyphenyl)benzamide has a molecular weight of 566.05 g/mol, XLogP of 6.03, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-4-fluoro-N-(4-phenoxyphenyl)benzamide is sourced from PubChem (CID 3407818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).