N-[2-methyl-4-[5-[6-methyl-2-(4-phenylpiperazin-1-yl)-3-pyridinyl]-3-oxopentan-2-yl]phenyl]methanesulfonamide

C29H36N4O3S — CID 159338395

IUPACN-[2-methyl-4-[5-[6-methyl-2-(4-phenylpiperazin-1-yl)-3-pyridinyl]-3-oxopentan-2-yl]phenyl]methanesulfonamide
SMILESCc1ccc(CCC(=O)C(C)c2ccc(NS(C)(=O)=O)c(C)c2)c(N2CCN(c3ccccc3)CC2)n1
InChIInChI=1S/C29H36N4O3S/c1-21-20-25(12-14-27(21)31-37(4,35)36)23(3)28(34)15-13-24-11-10-22(2)30-29(24)33-18-16-32(17-19-33)26-8-6-5-7-9-26/h5-12,14,20,23,31H,13,15-19H2,1-4H3
InChIKeyLFVIMKPQDNDNOZ-UHFFFAOYSA-N
MW520.70 g/mol
LogP4.70
Rot. Bonds9

About N-[2-methyl-4-[5-[6-methyl-2-(4-phenylpiperazin-1-yl)-3-pyridinyl]-3-oxopentan-2-yl]phenyl]methanesulfonamide

N-[2-methyl-4-[5-[6-methyl-2-(4-phenylpiperazin-1-yl)-3-pyridinyl]-3-oxopentan-2-yl]phenyl]methanesulfonamide (PubChem CID 159338395) has the molecular formula C29H36N4O3S and a molecular weight of 520.70 g/mol. Its IUPAC name is N-[2-methyl-4-[5-[6-methyl-2-(4-phenylpiperazin-1-yl)-3-pyridinyl]-3-oxopentan-2-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-methyl-4-[5-[6-methyl-2-(4-phenylpiperazin-1-yl)-3-pyridinyl]-3-oxopentan-2-yl]phenyl]methanesulfonamide
PubChem CID159338395
Molecular FormulaC29H36N4O3S
Molecular Weight520.70 g/mol
Exact Mass520.25
IUPAC NameN-[2-methyl-4-[5-[6-methyl-2-(4-phenylpiperazin-1-yl)-3-pyridinyl]-3-oxopentan-2-yl]phenyl]methanesulfonamide
SMILESCc1ccc(CCC(=O)C(C)c2ccc(NS(C)(=O)=O)c(C)c2)c(N2CCN(c3ccccc3)CC2)n1
InChIInChI=1S/C29H36N4O3S/c1-21-20-25(12-14-27(21)31-37(4,35)36)23(3)28(34)15-13-24-11-10-22(2)30-29(24)33-18-16-32(17-19-33)26-8-6-5-7-9-26/h5-12,14,20,23,31H,13,15-19H2,1-4H3
InChIKeyLFVIMKPQDNDNOZ-UHFFFAOYSA-N
XLogP4.70
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.70
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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-[4-methyl-2-(4-phenylpiperazin-1-yl)phenyl]-3-oxopentan-2-yl]phenyl]methanesulfonamide
CID 159929546
N-[4-[5-[2-(azepan-1-yl)-6-[chloro(difluoro)methyl]-3-pyridinyl]-3-oxopentan-2-yl]-2-fluorophenyl]methanesulfonamide
CID 161062741
4-(3-fluorophenyl)-1-[6-methyl-2-(4-methylpiperidin-1-yl)-3-pyridinyl]pentan-3-one
CID 58369296
N-[4-[5-[2-(3,5-dimethylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]-3-oxopentan-2-yl]-2-fluorophenyl]methanesulfonamide
CID 147465919
3-[4-[3-fluoro-4-(sulfamoylamino)phenyl]-3-oxopentyl]-2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)pyridine
CID 160947970
N-[2-fluoro-4-[5-[6-methyl-2-(3-methylbut-2-enoxy)-3-pyridinyl]-3-oxopentan-2-yl]phenyl]methanesulfonamide
CID 159846915
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]-N-[[2-[4-(3-phenylpropanoylamino)piperidin-1-yl]-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
CID 89437553
2-[2-fluoro-4-[5-[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]-3-oxopentan-2-yl]phenyl]ethanesulfonamide
CID 158609843
ethyl 5-[4-[3-fluoro-4-(methanesulfonamido)phenyl]-3-oxopentyl]-2-methyl-4-(4-methylpiperidin-1-yl)benzoate
CID 157088083
4-[4-(aminomethyl)-3-fluorophenyl]-1-[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]pentan-3-one
CID 158609842

Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-4-[5-[6-methyl-2-(4-phenylpiperazin-1-yl)-3-pyridinyl]-3-oxopentan-2-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[2-methyl-4-[5-[6-methyl-2-(4-phenylpiperazin-1-yl)-3-pyridinyl]-3-oxopentan-2-yl]phenyl]methanesulfonamide (CID 159338395) is N-[2-methyl-4-[5-[6-methyl-2-(4-phenylpiperazin-1-yl)-3-pyridinyl]-3-oxopentan-2-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[2-methyl-4-[5-[6-methyl-2-(4-phenylpiperazin-1-yl)-3-pyridinyl]-3-oxopentan-2-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[2-methyl-4-[5-[6-methyl-2-(4-phenylpiperazin-1-yl)-3-pyridinyl]-3-oxopentan-2-yl]phenyl]methanesulfonamide is Cc1ccc(CCC(=O)C(C)c2ccc(NS(C)(=O)=O)c(C)c2)c(N2CCN(c3ccccc3)CC2)n1.
What is the InChIKey of N-[2-methyl-4-[5-[6-methyl-2-(4-phenylpiperazin-1-yl)-3-pyridinyl]-3-oxopentan-2-yl]phenyl]methanesulfonamide?
The InChIKey is LFVIMKPQDNDNOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O3S/c1-21-20-25(12-14-27(21)31-37(4,35)36)23(3)28(34)15-13-24-11-10-22(2)30-29(24)33-18-16-32(17-19-33)26-8-6-5-7-9-26/h5-12,14,20,23,31H,13,15-19H2,1-4H3.
What are the key properties of N-[2-methyl-4-[5-[6-methyl-2-(4-phenylpiperazin-1-yl)-3-pyridinyl]-3-oxopentan-2-yl]phenyl]methanesulfonamide?
N-[2-methyl-4-[5-[6-methyl-2-(4-phenylpiperazin-1-yl)-3-pyridinyl]-3-oxopentan-2-yl]phenyl]methanesulfonamide has a molecular weight of 520.70 g/mol, XLogP of 4.70, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-4-[5-[6-methyl-2-(4-phenylpiperazin-1-yl)-3-pyridinyl]-3-oxopentan-2-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 159338395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).