N-[2-[4-[2-amino-3-(4-methoxyphenyl)propanoyl]piperazin-1-yl]phenyl]-N-(2-methylpropyl)methanesulfonamide

C25H36N4O4S — CID 69410718

IUPACN-[2-[4-[2-amino-3-(4-methoxyphenyl)propanoyl]piperazin-1-yl]phenyl]-N-(2-methylpropyl)methanesulfonamide
SMILESCOc1ccc(CC(N)C(=O)N2CCN(c3ccccc3N(CC(C)C)S(C)(=O)=O)CC2)cc1
InChIInChI=1S/C25H36N4O4S/c1-19(2)18-29(34(4,31)32)24-8-6-5-7-23(24)27-13-15-28(16-14-27)25(30)22(26)17-20-9-11-21(33-3)12-10-20/h5-12,19,22H,13-18,26H2,1-4H3
InChIKeyFXIANTWXCJXVNK-UHFFFAOYSA-N
MW488.65 g/mol
LogP2.34
Rot. Bonds9

About N-[2-[4-[2-amino-3-(4-methoxyphenyl)propanoyl]piperazin-1-yl]phenyl]-N-(2-methylpropyl)methanesulfonamide

N-[2-[4-[2-amino-3-(4-methoxyphenyl)propanoyl]piperazin-1-yl]phenyl]-N-(2-methylpropyl)methanesulfonamide (PubChem CID 69410718) has the molecular formula C25H36N4O4S and a molecular weight of 488.65 g/mol. Its IUPAC name is N-[2-[4-[2-amino-3-(4-methoxyphenyl)propanoyl]piperazin-1-yl]phenyl]-N-(2-methylpropyl)methanesulfonamide.

Molecular Properties

Compound NameN-[2-[4-[2-amino-3-(4-methoxyphenyl)propanoyl]piperazin-1-yl]phenyl]-N-(2-methylpropyl)methanesulfonamide
PubChem CID69410718
Molecular FormulaC25H36N4O4S
Molecular Weight488.65 g/mol
Exact Mass488.25
IUPAC NameN-[2-[4-[2-amino-3-(4-methoxyphenyl)propanoyl]piperazin-1-yl]phenyl]-N-(2-methylpropyl)methanesulfonamide
SMILESCOc1ccc(CC(N)C(=O)N2CCN(c3ccccc3N(CC(C)C)S(C)(=O)=O)CC2)cc1
InChIInChI=1S/C25H36N4O4S/c1-19(2)18-29(34(4,31)32)24-8-6-5-7-23(24)27-13-15-28(16-14-27)25(30)22(26)17-20-9-11-21(33-3)12-10-20/h5-12,19,22H,13-18,26H2,1-4H3
InChIKeyFXIANTWXCJXVNK-UHFFFAOYSA-N
XLogP2.34
TPSA96.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.65
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2,3-dihydro-1H-isoindol-1-yl)-N-[(2R)-3-(4-methoxyphenyl)-1-[4-[2-[2-methylpropyl(methylsulfonyl)amino]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]acetamide
CID 58996622
(2S)-2-amino-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 22689945
(2S)-2-amino-3-(4-methoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one
CID 142904155
2-amino-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride
CID 119826529
(2R)-2-amino-3-(4-chlorophenyl)-1-[4-(2-methylsulfonylphenyl)piperazin-1-yl]propan-1-one
CID 58996760
(2S)-2-amino-3-(4-methoxyphenyl)-1-morpholin-4-ylpropan-1-one
CID 54322087
(3S)-N-[(2R)-3-(4-cyclopropylphenyl)-1-[4-[2-[2-methylpropyl(methylsulfonyl)amino]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 142209433
tert-butyl 4-[2-[3-methylbutyl(methylsulfonyl)amino]phenyl]piperazine-1-carboxylate
CID 69411084
N-[2-[4-[4-(4-acetylpiperazin-1-yl)-2-[(4-chlorophenyl)methyl]-4-oxobutanoyl]piperazin-1-yl]phenyl]-N-(cyclopropylmethyl)methanesulfonamide
CID 25008866
(2S)-2-amino-1-[4-(2-methoxyphenyl)piperazin-1-yl]-4-methylpentan-1-one
CID 22691105
(2R)-2-amino-1-(4-methylsulfonylpiperazin-1-yl)-3-phenylpropan-1-one
CID 78984747
2-amino-1-[4-(4-methoxyphenyl)piperazin-1-yl]-4-methylpentan-1-one;hydrochloride
CID 18545089

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[2-amino-3-(4-methoxyphenyl)propanoyl]piperazin-1-yl]phenyl]-N-(2-methylpropyl)methanesulfonamide?
The IUPAC name of N-[2-[4-[2-amino-3-(4-methoxyphenyl)propanoyl]piperazin-1-yl]phenyl]-N-(2-methylpropyl)methanesulfonamide (CID 69410718) is N-[2-[4-[2-amino-3-(4-methoxyphenyl)propanoyl]piperazin-1-yl]phenyl]-N-(2-methylpropyl)methanesulfonamide.
What is the SMILES notation for N-[2-[4-[2-amino-3-(4-methoxyphenyl)propanoyl]piperazin-1-yl]phenyl]-N-(2-methylpropyl)methanesulfonamide?
The canonical SMILES for N-[2-[4-[2-amino-3-(4-methoxyphenyl)propanoyl]piperazin-1-yl]phenyl]-N-(2-methylpropyl)methanesulfonamide is COc1ccc(CC(N)C(=O)N2CCN(c3ccccc3N(CC(C)C)S(C)(=O)=O)CC2)cc1.
What is the InChIKey of N-[2-[4-[2-amino-3-(4-methoxyphenyl)propanoyl]piperazin-1-yl]phenyl]-N-(2-methylpropyl)methanesulfonamide?
The InChIKey is FXIANTWXCJXVNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O4S/c1-19(2)18-29(34(4,31)32)24-8-6-5-7-23(24)27-13-15-28(16-14-27)25(30)22(26)17-20-9-11-21(33-3)12-10-20/h5-12,19,22H,13-18,26H2,1-4H3.
What are the key properties of N-[2-[4-[2-amino-3-(4-methoxyphenyl)propanoyl]piperazin-1-yl]phenyl]-N-(2-methylpropyl)methanesulfonamide?
N-[2-[4-[2-amino-3-(4-methoxyphenyl)propanoyl]piperazin-1-yl]phenyl]-N-(2-methylpropyl)methanesulfonamide has a molecular weight of 488.65 g/mol, XLogP of 2.34, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[2-amino-3-(4-methoxyphenyl)propanoyl]piperazin-1-yl]phenyl]-N-(2-methylpropyl)methanesulfonamide is sourced from PubChem (CID 69410718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).