N-(3-chloro-4-methylphenyl)-2-fluoro-5-(4-propylpiperazin-1-yl)sulfonylbenzamide

C21H25ClFN3O3S — CID 23958804

IUPACN-(3-chloro-4-methylphenyl)-2-fluoro-5-(4-propylpiperazin-1-yl)sulfonylbenzamide
SMILESCCCN1CCN(S(=O)(=O)c2ccc(F)c(C(=O)Nc3ccc(C)c(Cl)c3)c2)CC1
InChIInChI=1S/C21H25ClFN3O3S/c1-3-8-25-9-11-26(12-10-25)30(28,29)17-6-7-20(23)18(14-17)21(27)24-16-5-4-15(2)19(22)13-16/h4-7,13-14H,3,8-12H2,1-2H3,(H,24,27)
InChIKeyNPUSHBUKSMOIHV-UHFFFAOYSA-N
MW453.97 g/mol
LogP3.76
Rot. Bonds6

About N-(3-chloro-4-methylphenyl)-2-fluoro-5-(4-propylpiperazin-1-yl)sulfonylbenzamide

N-(3-chloro-4-methylphenyl)-2-fluoro-5-(4-propylpiperazin-1-yl)sulfonylbenzamide (PubChem CID 23958804) has the molecular formula C21H25ClFN3O3S and a molecular weight of 453.97 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-2-fluoro-5-(4-propylpiperazin-1-yl)sulfonylbenzamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-2-fluoro-5-(4-propylpiperazin-1-yl)sulfonylbenzamide
PubChem CID23958804
Molecular FormulaC21H25ClFN3O3S
Molecular Weight453.97 g/mol
Exact Mass453.13
IUPAC NameN-(3-chloro-4-methylphenyl)-2-fluoro-5-(4-propylpiperazin-1-yl)sulfonylbenzamide
SMILESCCCN1CCN(S(=O)(=O)c2ccc(F)c(C(=O)Nc3ccc(C)c(Cl)c3)c2)CC1
InChIInChI=1S/C21H25ClFN3O3S/c1-3-8-25-9-11-26(12-10-25)30(28,29)17-6-7-20(23)18(14-17)21(27)24-16-5-4-15(2)19(22)13-16/h4-7,13-14H,3,8-12H2,1-2H3,(H,24,27)
InChIKeyNPUSHBUKSMOIHV-UHFFFAOYSA-N
XLogP3.76
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.97
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-chloro-4-methylphenyl)-2-methyl-5-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 99968879
5-(azepan-1-ylsulfonyl)-N-(4-chlorophenyl)-2-fluorobenzamide
CID 4085587
2-fluoro-N-(3-fluoro-4-methylphenyl)-5-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 3673075
N-(3,4-dimethylphenyl)-5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-fluorobenzamide
CID 7032363
5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-N-(3,4-dichlorophenyl)-2-fluorobenzamide
CID 4179172
2-fluoro-N-[4-methyl-3-(trifluoromethyl)phenyl]-5-morpholin-4-ylsulfonylbenzamide
CID 55480057
2-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-N-(3,4-dimethylphenyl)acetamide
CID 17390954
N-(3-chloro-4-methoxyphenyl)-2-methyl-5-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 99968886
N-(4-chloro-2-methylphenyl)-2-methyl-5-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 99968876
N-(3-chloro-4-methylphenyl)-2-methoxy-5-piperidin-1-ylsulfonylbenzamide
CID 28591009
N-(4-ethylphenyl)-2-fluoro-5-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 3702946
N-(4-butylphenyl)-2-fluoro-5-morpholin-4-ylsulfonylbenzamide
CID 8833039

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-2-fluoro-5-(4-propylpiperazin-1-yl)sulfonylbenzamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-2-fluoro-5-(4-propylpiperazin-1-yl)sulfonylbenzamide (CID 23958804) is N-(3-chloro-4-methylphenyl)-2-fluoro-5-(4-propylpiperazin-1-yl)sulfonylbenzamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-2-fluoro-5-(4-propylpiperazin-1-yl)sulfonylbenzamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-2-fluoro-5-(4-propylpiperazin-1-yl)sulfonylbenzamide is CCCN1CCN(S(=O)(=O)c2ccc(F)c(C(=O)Nc3ccc(C)c(Cl)c3)c2)CC1.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-2-fluoro-5-(4-propylpiperazin-1-yl)sulfonylbenzamide?
The InChIKey is NPUSHBUKSMOIHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClFN3O3S/c1-3-8-25-9-11-26(12-10-25)30(28,29)17-6-7-20(23)18(14-17)21(27)24-16-5-4-15(2)19(22)13-16/h4-7,13-14H,3,8-12H2,1-2H3,(H,24,27).
What are the key properties of N-(3-chloro-4-methylphenyl)-2-fluoro-5-(4-propylpiperazin-1-yl)sulfonylbenzamide?
N-(3-chloro-4-methylphenyl)-2-fluoro-5-(4-propylpiperazin-1-yl)sulfonylbenzamide has a molecular weight of 453.97 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-2-fluoro-5-(4-propylpiperazin-1-yl)sulfonylbenzamide is sourced from PubChem (CID 23958804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).