N-(2,5-dimethoxyphenyl)-5-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-2-fluorobenzamide

C27H30FN3O5S — CID 6616855

IUPACN-(2,5-dimethoxyphenyl)-5-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-2-fluorobenzamide
SMILESCOc1ccc(OC)c(NC(=O)c2cc(S(=O)(=O)N3CCN(c4cccc(C)c4C)CC3)ccc2F)c1
InChIInChI=1S/C27H30FN3O5S/c1-18-6-5-7-25(19(18)2)30-12-14-31(15-13-30)37(33,34)21-9-10-23(28)22(17-21)27(32)29-24-16-20(35-3)8-11-26(24)36-4/h5-11,16-17H,12-15H2,1-4H3,(H,29,32)
InChIKeyWRGVFIAIIVSHHN-UHFFFAOYSA-N
MW527.62 g/mol
LogP4.22
Rot. Bonds7

About N-(2,5-dimethoxyphenyl)-5-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-2-fluorobenzamide

N-(2,5-dimethoxyphenyl)-5-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-2-fluorobenzamide (PubChem CID 6616855) has the molecular formula C27H30FN3O5S and a molecular weight of 527.62 g/mol. Its IUPAC name is N-(2,5-dimethoxyphenyl)-5-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-2-fluorobenzamide.

Molecular Properties

Compound NameN-(2,5-dimethoxyphenyl)-5-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-2-fluorobenzamide
PubChem CID6616855
Molecular FormulaC27H30FN3O5S
Molecular Weight527.62 g/mol
Exact Mass527.19
IUPAC NameN-(2,5-dimethoxyphenyl)-5-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-2-fluorobenzamide
SMILESCOc1ccc(OC)c(NC(=O)c2cc(S(=O)(=O)N3CCN(c4cccc(C)c4C)CC3)ccc2F)c1
InChIInChI=1S/C27H30FN3O5S/c1-18-6-5-7-25(19(18)2)30-12-14-31(15-13-30)37(33,34)21-9-10-23(28)22(17-21)27(32)29-24-16-20(35-3)8-11-26(24)36-4/h5-11,16-17H,12-15H2,1-4H3,(H,29,32)
InChIKeyWRGVFIAIIVSHHN-UHFFFAOYSA-N
XLogP4.22
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.62
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-N-(2,5-dimethoxyphenyl)-2-fluorobenzamide
CID 3585921
N-(3-chloro-2-methylphenyl)-2-fluoro-5-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylbenzamide
CID 4068447
N-(4-bromophenyl)-5-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-2-fluorobenzamide
CID 15998852
N-(2,6-diethylphenyl)-5-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-2-fluorobenzamide
CID 4279992
N-(2,4-dichlorophenyl)-2-fluoro-5-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylbenzamide
CID 6616787
2-fluoro-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)benzamide
CID 4799979
N-(5-chloro-2-methoxyphenyl)-2-methyl-5-piperidin-1-ylsulfonylbenzamide
CID 4781950
N-(5-chloro-2-methoxyphenyl)-2-fluoro-5-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonylbenzamide
CID 98374220
3-(azepan-1-ylsulfonyl)-N-(2,5-dimethoxyphenyl)benzamide
CID 9098514
N-(2-bromophenyl)-5-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-2-fluorobenzamide
CID 4104108
5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-N-(2,6-dimethylphenyl)-2-fluorobenzamide
CID 4088835
5-(azepan-1-ylsulfonyl)-2-methoxy-N-(2-methylphenyl)benzamide
CID 7946811

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethoxyphenyl)-5-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-2-fluorobenzamide?
The IUPAC name of N-(2,5-dimethoxyphenyl)-5-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-2-fluorobenzamide (CID 6616855) is N-(2,5-dimethoxyphenyl)-5-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-2-fluorobenzamide.
What is the SMILES notation for N-(2,5-dimethoxyphenyl)-5-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-2-fluorobenzamide?
The canonical SMILES for N-(2,5-dimethoxyphenyl)-5-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-2-fluorobenzamide is COc1ccc(OC)c(NC(=O)c2cc(S(=O)(=O)N3CCN(c4cccc(C)c4C)CC3)ccc2F)c1.
What is the InChIKey of N-(2,5-dimethoxyphenyl)-5-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-2-fluorobenzamide?
The InChIKey is WRGVFIAIIVSHHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN3O5S/c1-18-6-5-7-25(19(18)2)30-12-14-31(15-13-30)37(33,34)21-9-10-23(28)22(17-21)27(32)29-24-16-20(35-3)8-11-26(24)36-4/h5-11,16-17H,12-15H2,1-4H3,(H,29,32).
What are the key properties of N-(2,5-dimethoxyphenyl)-5-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-2-fluorobenzamide?
N-(2,5-dimethoxyphenyl)-5-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-2-fluorobenzamide has a molecular weight of 527.62 g/mol, XLogP of 4.22, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethoxyphenyl)-5-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-2-fluorobenzamide is sourced from PubChem (CID 6616855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).