N-[2-fluoro-4-[5-[4-methyl-2-(4-phenylpiperazin-1-yl)phenyl]-3-oxopentan-2-yl]phenyl]methanesulfonamide

C29H34FN3O3S — CID 159929546

IUPACN-[2-fluoro-4-[5-[4-methyl-2-(4-phenylpiperazin-1-yl)phenyl]-3-oxopentan-2-yl]phenyl]methanesulfonamide
SMILESCc1ccc(CCC(=O)C(C)c2ccc(NS(C)(=O)=O)c(F)c2)c(N2CCN(c3ccccc3)CC2)c1
InChIInChI=1S/C29H34FN3O3S/c1-21-9-10-23(28(19-21)33-17-15-32(16-18-33)25-7-5-4-6-8-25)12-14-29(34)22(2)24-11-13-27(26(30)20-24)31-37(3,35)36/h4-11,13,19-20,22,31H,12,14-18H2,1-3H3
InChIKeyNZLRKYBIBYJZAI-UHFFFAOYSA-N
MW523.67 g/mol
LogP5.14
Rot. Bonds9

About N-[2-fluoro-4-[5-[4-methyl-2-(4-phenylpiperazin-1-yl)phenyl]-3-oxopentan-2-yl]phenyl]methanesulfonamide

N-[2-fluoro-4-[5-[4-methyl-2-(4-phenylpiperazin-1-yl)phenyl]-3-oxopentan-2-yl]phenyl]methanesulfonamide (PubChem CID 159929546) has the molecular formula C29H34FN3O3S and a molecular weight of 523.67 g/mol. Its IUPAC name is N-[2-fluoro-4-[5-[4-methyl-2-(4-phenylpiperazin-1-yl)phenyl]-3-oxopentan-2-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-fluoro-4-[5-[4-methyl-2-(4-phenylpiperazin-1-yl)phenyl]-3-oxopentan-2-yl]phenyl]methanesulfonamide
PubChem CID159929546
Molecular FormulaC29H34FN3O3S
Molecular Weight523.67 g/mol
Exact Mass523.23
IUPAC NameN-[2-fluoro-4-[5-[4-methyl-2-(4-phenylpiperazin-1-yl)phenyl]-3-oxopentan-2-yl]phenyl]methanesulfonamide
SMILESCc1ccc(CCC(=O)C(C)c2ccc(NS(C)(=O)=O)c(F)c2)c(N2CCN(c3ccccc3)CC2)c1
InChIInChI=1S/C29H34FN3O3S/c1-21-9-10-23(28(19-21)33-17-15-32(16-18-33)25-7-5-4-6-8-25)12-14-29(34)22(2)24-11-13-27(26(30)20-24)31-37(3,35)36/h4-11,13,19-20,22,31H,12,14-18H2,1-3H3
InChIKeyNZLRKYBIBYJZAI-UHFFFAOYSA-N
XLogP5.14
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.67
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-methyl-4-[5-[6-methyl-2-(4-phenylpiperazin-1-yl)-3-pyridinyl]-3-oxopentan-2-yl]phenyl]methanesulfonamide
CID 159338395
ethyl 5-[4-[3-fluoro-4-(methanesulfonamido)phenyl]-3-oxopentyl]-2-methyl-4-(4-methylpiperidin-1-yl)benzoate
CID 157088083
N-[2-fluoro-4-[5-[2-(4-methoxypiperidin-1-yl)-6-methyl-3-pyridinyl]-3-oxopentan-2-yl]phenyl]methanesulfonamide
CID 161021654
N-[2-fluoro-4-[5-[6-methyl-2-(2-phenoxyethoxy)-3-pyridinyl]-3-oxopentan-2-yl]phenyl]methanesulfonamide
CID 159515908
N-[4-[5-[2-(azepan-1-yl)-6-[chloro(difluoro)methyl]-3-pyridinyl]-3-oxopentan-2-yl]-2-fluorophenyl]methanesulfonamide
CID 161062741
N-[4-[5-[2-(3,5-dimethylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]-3-oxopentan-2-yl]-2-fluorophenyl]methanesulfonamide
CID 147465919
N-[2-fluoro-4-[5-[6-methyl-2-(3-methylbut-2-enoxy)-3-pyridinyl]-3-oxopentan-2-yl]phenyl]methanesulfonamide
CID 159846915
(2R)-2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-piperidin-1-yl-4-(trifluoromethyl)phenyl]methyl]propanamide
CID 25063639
2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[2,2,2-trifluoro-1-[4-(3-methylphenyl)piperazin-1-yl]-1-pyridin-3-ylethyl]propanamide
CID 91541902
2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[6-(trifluoromethyl)-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]-3-pyridinyl]methyl]propanamide
CID 58873411
2-[3-fluoro-4-(methanesulfonamido)phenyl]-2-phenylacetic acid
CID 59637288
3-[4-[3-fluoro-4-(sulfamoylamino)phenyl]-3-oxopentyl]-2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)pyridine
CID 160947970

Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-4-[5-[4-methyl-2-(4-phenylpiperazin-1-yl)phenyl]-3-oxopentan-2-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[2-fluoro-4-[5-[4-methyl-2-(4-phenylpiperazin-1-yl)phenyl]-3-oxopentan-2-yl]phenyl]methanesulfonamide (CID 159929546) is N-[2-fluoro-4-[5-[4-methyl-2-(4-phenylpiperazin-1-yl)phenyl]-3-oxopentan-2-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[2-fluoro-4-[5-[4-methyl-2-(4-phenylpiperazin-1-yl)phenyl]-3-oxopentan-2-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[2-fluoro-4-[5-[4-methyl-2-(4-phenylpiperazin-1-yl)phenyl]-3-oxopentan-2-yl]phenyl]methanesulfonamide is Cc1ccc(CCC(=O)C(C)c2ccc(NS(C)(=O)=O)c(F)c2)c(N2CCN(c3ccccc3)CC2)c1.
What is the InChIKey of N-[2-fluoro-4-[5-[4-methyl-2-(4-phenylpiperazin-1-yl)phenyl]-3-oxopentan-2-yl]phenyl]methanesulfonamide?
The InChIKey is NZLRKYBIBYJZAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN3O3S/c1-21-9-10-23(28(19-21)33-17-15-32(16-18-33)25-7-5-4-6-8-25)12-14-29(34)22(2)24-11-13-27(26(30)20-24)31-37(3,35)36/h4-11,13,19-20,22,31H,12,14-18H2,1-3H3.
What are the key properties of N-[2-fluoro-4-[5-[4-methyl-2-(4-phenylpiperazin-1-yl)phenyl]-3-oxopentan-2-yl]phenyl]methanesulfonamide?
N-[2-fluoro-4-[5-[4-methyl-2-(4-phenylpiperazin-1-yl)phenyl]-3-oxopentan-2-yl]phenyl]methanesulfonamide has a molecular weight of 523.67 g/mol, XLogP of 5.14, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-4-[5-[4-methyl-2-(4-phenylpiperazin-1-yl)phenyl]-3-oxopentan-2-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 159929546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).