N-[1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]-3-(methanesulfonamido)-4-methylbenzamide

C22H29FN4O3S — CID 60616711

IUPACN-[1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]-3-(methanesulfonamido)-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(C)c2cc(F)ccc2N2CCN(C)CC2)cc1NS(C)(=O)=O
InChIInChI=1S/C22H29FN4O3S/c1-15-5-6-17(13-20(15)25-31(4,29)30)22(28)24-16(2)19-14-18(23)7-8-21(19)27-11-9-26(3)10-12-27/h5-8,13-14,16,25H,9-12H2,1-4H3,(H,24,28)
InChIKeyYLZTXRHEVCPVEE-UHFFFAOYSA-N
MW448.56 g/mol
LogP2.75
Rot. Bonds6

About N-[1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]-3-(methanesulfonamido)-4-methylbenzamide

N-[1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]-3-(methanesulfonamido)-4-methylbenzamide (PubChem CID 60616711) has the molecular formula C22H29FN4O3S and a molecular weight of 448.56 g/mol. Its IUPAC name is N-[1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]-3-(methanesulfonamido)-4-methylbenzamide.

Molecular Properties

Compound NameN-[1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]-3-(methanesulfonamido)-4-methylbenzamide
PubChem CID60616711
Molecular FormulaC22H29FN4O3S
Molecular Weight448.56 g/mol
Exact Mass448.19
IUPAC NameN-[1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]-3-(methanesulfonamido)-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(C)c2cc(F)ccc2N2CCN(C)CC2)cc1NS(C)(=O)=O
InChIInChI=1S/C22H29FN4O3S/c1-15-5-6-17(13-20(15)25-31(4,29)30)22(28)24-16(2)19-14-18(23)7-8-21(19)27-11-9-26(3)10-12-27/h5-8,13-14,16,25H,9-12H2,1-4H3,(H,24,28)
InChIKeyYLZTXRHEVCPVEE-UHFFFAOYSA-N
XLogP2.75
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.56
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1R)-1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]-6-methylpyridine-3-carboxamide
CID 95689792
N-[1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]pyridine-4-carboxamide
CID 51105766
N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-3-(methanesulfonamido)-4-methylbenzamide
CID 32567523
N-[(1S)-1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]pyridine-2-carboxamide
CID 94816152
(2R)-N-[(1S)-1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]-2-methylsulfanylpropanamide
CID 94818363
N-[(1S)-1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]-2-(4-fluorophenyl)acetamide
CID 97088185
1-[1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]-3-(1-hydroxypropan-2-yl)urea
CID 110922301
N-[1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]-4-(methylamino)butanamide
CID 119902788
N-[1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]-1-methylsulfonylpropan-2-amine
CID 136520496
3-(methanesulfonamido)-4-methyl-N-[(1R)-1-(4-propan-2-ylphenyl)ethyl]benzamide
CID 36614257
N-[1-(4-fluorophenyl)ethyl]-4-(methanesulfonamido)-3-methylbenzamide
CID 53281833
N-[(1S)-1-(4-fluorophenyl)ethyl]-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide
CID 25335791

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]-3-(methanesulfonamido)-4-methylbenzamide?
The IUPAC name of N-[1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]-3-(methanesulfonamido)-4-methylbenzamide (CID 60616711) is N-[1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]-3-(methanesulfonamido)-4-methylbenzamide.
What is the SMILES notation for N-[1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]-3-(methanesulfonamido)-4-methylbenzamide?
The canonical SMILES for N-[1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]-3-(methanesulfonamido)-4-methylbenzamide is Cc1ccc(C(=O)NC(C)c2cc(F)ccc2N2CCN(C)CC2)cc1NS(C)(=O)=O.
What is the InChIKey of N-[1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]-3-(methanesulfonamido)-4-methylbenzamide?
The InChIKey is YLZTXRHEVCPVEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN4O3S/c1-15-5-6-17(13-20(15)25-31(4,29)30)22(28)24-16(2)19-14-18(23)7-8-21(19)27-11-9-26(3)10-12-27/h5-8,13-14,16,25H,9-12H2,1-4H3,(H,24,28).
What are the key properties of N-[1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]-3-(methanesulfonamido)-4-methylbenzamide?
N-[1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]-3-(methanesulfonamido)-4-methylbenzamide has a molecular weight of 448.56 g/mol, XLogP of 2.75, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]-3-(methanesulfonamido)-4-methylbenzamide is sourced from PubChem (CID 60616711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).