2-fluoro-5-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-N-(4-propan-2-ylphenyl)benzamide

C27H30FN3O4S — CID 3585654

IUPAC2-fluoro-5-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-N-(4-propan-2-ylphenyl)benzamide
SMILESCOc1ccc(N2CCN(S(=O)(=O)c3ccc(F)c(C(=O)Nc4ccc(C(C)C)cc4)c3)CC2)cc1
InChIInChI=1S/C27H30FN3O4S/c1-19(2)20-4-6-21(7-5-20)29-27(32)25-18-24(12-13-26(25)28)36(33,34)31-16-14-30(15-17-31)22-8-10-23(35-3)11-9-22/h4-13,18-19H,14-17H2,1-3H3,(H,29,32)
InChIKeyIKLGBODSSKCFGB-UHFFFAOYSA-N
MW511.62 g/mol
LogP4.72
Rot. Bonds7

About 2-fluoro-5-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-N-(4-propan-2-ylphenyl)benzamide

2-fluoro-5-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-N-(4-propan-2-ylphenyl)benzamide (PubChem CID 3585654) has the molecular formula C27H30FN3O4S and a molecular weight of 511.62 g/mol. Its IUPAC name is 2-fluoro-5-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-N-(4-propan-2-ylphenyl)benzamide.

Molecular Properties

Compound Name2-fluoro-5-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-N-(4-propan-2-ylphenyl)benzamide
PubChem CID3585654
Molecular FormulaC27H30FN3O4S
Molecular Weight511.62 g/mol
Exact Mass511.19
IUPAC Name2-fluoro-5-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-N-(4-propan-2-ylphenyl)benzamide
SMILESCOc1ccc(N2CCN(S(=O)(=O)c3ccc(F)c(C(=O)Nc4ccc(C(C)C)cc4)c3)CC2)cc1
InChIInChI=1S/C27H30FN3O4S/c1-19(2)20-4-6-21(7-5-20)29-27(32)25-18-24(12-13-26(25)28)36(33,34)31-16-14-30(15-17-31)22-8-10-23(35-3)11-9-22/h4-13,18-19H,14-17H2,1-3H3,(H,29,32)
InChIKeyIKLGBODSSKCFGB-UHFFFAOYSA-N
XLogP4.72
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.62
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-(2,4-dichlorophenyl)-2-fluoro-5-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylbenzamide
CID 6616787
1-(3-chloro-4-fluorophenyl)sulfonyl-4-(4-methoxyphenyl)piperazine
CID 3756264
2-chloro-5-(4-methylpiperazin-1-yl)sulfonyl-N-(4-propan-2-ylphenyl)benzamide
CID 99969341
5-(azepan-1-ylsulfonyl)-N-(4-chlorophenyl)-2-fluorobenzamide
CID 4085587
5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-N-(3,4-dichlorophenyl)-2-fluorobenzamide
CID 4179172
1-(4-chlorophenyl)sulfonyl-4-(4-methoxyphenyl)piperazine
CID 1160819
5-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-N-(2,5-dimethoxyphenyl)-2-fluorobenzamide
CID 3585921
5-(azepan-1-ylsulfonyl)-N-(4-methoxyphenyl)-2-methylbenzamide
CID 53281671
N-[5-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-2-methylsulfanylphenyl]acetamide
CID 100710035
5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-N-(2,6-dimethylphenyl)-2-fluorobenzamide
CID 4088835
4-methoxy-2-(4-propan-2-ylphenyl)-N-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]benzamide
CID 10116194
2-chloro-N-(4-methylphenyl)-5-(4-phenylpiperazin-1-yl)sulfonylbenzamide
CID 4857710

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-N-(4-propan-2-ylphenyl)benzamide?
The IUPAC name of 2-fluoro-5-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-N-(4-propan-2-ylphenyl)benzamide (CID 3585654) is 2-fluoro-5-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-N-(4-propan-2-ylphenyl)benzamide.
What is the SMILES notation for 2-fluoro-5-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-N-(4-propan-2-ylphenyl)benzamide?
The canonical SMILES for 2-fluoro-5-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-N-(4-propan-2-ylphenyl)benzamide is COc1ccc(N2CCN(S(=O)(=O)c3ccc(F)c(C(=O)Nc4ccc(C(C)C)cc4)c3)CC2)cc1.
What is the InChIKey of 2-fluoro-5-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-N-(4-propan-2-ylphenyl)benzamide?
The InChIKey is IKLGBODSSKCFGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN3O4S/c1-19(2)20-4-6-21(7-5-20)29-27(32)25-18-24(12-13-26(25)28)36(33,34)31-16-14-30(15-17-31)22-8-10-23(35-3)11-9-22/h4-13,18-19H,14-17H2,1-3H3,(H,29,32).
What are the key properties of 2-fluoro-5-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-N-(4-propan-2-ylphenyl)benzamide?
2-fluoro-5-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-N-(4-propan-2-ylphenyl)benzamide has a molecular weight of 511.62 g/mol, XLogP of 4.72, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-N-(4-propan-2-ylphenyl)benzamide is sourced from PubChem (CID 3585654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).