N-[(2R)-1-(4-methylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]-N-(4-phenoxyphenyl)methanesulfonamide

C21H28N3O4S+ — CID 6964838

IUPACN-[(2R)-1-(4-methylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]-N-(4-phenoxyphenyl)methanesulfonamide
SMILESC[C@H](C(=O)N1CC[NH+](C)CC1)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O
InChIInChI=1S/C21H27N3O4S/c1-17(21(25)23-15-13-22(2)14-16-23)24(29(3,26)27)18-9-11-20(12-10-18)28-19-7-5-4-6-8-19/h4-12,17H,13-16H2,1-3H3/p+1/t17-/m1/s1
InChIKeyCSXZHQYIBUGDTK-QGZVFWFLSA-O
MW418.54 g/mol
LogP0.99
Rot. Bonds6

About N-[(2R)-1-(4-methylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]-N-(4-phenoxyphenyl)methanesulfonamide

N-[(2R)-1-(4-methylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]-N-(4-phenoxyphenyl)methanesulfonamide (PubChem CID 6964838) has the molecular formula C21H28N3O4S+ and a molecular weight of 418.54 g/mol. Its IUPAC name is N-[(2R)-1-(4-methylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]-N-(4-phenoxyphenyl)methanesulfonamide.

Molecular Properties

Compound NameN-[(2R)-1-(4-methylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]-N-(4-phenoxyphenyl)methanesulfonamide
PubChem CID6964838
Molecular FormulaC21H28N3O4S+
Molecular Weight418.54 g/mol
Exact Mass418.18
IUPAC NameN-[(2R)-1-(4-methylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]-N-(4-phenoxyphenyl)methanesulfonamide
SMILESC[C@H](C(=O)N1CC[NH+](C)CC1)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O
InChIInChI=1S/C21H27N3O4S/c1-17(21(25)23-15-13-22(2)14-16-23)24(29(3,26)27)18-9-11-20(12-10-18)28-19-7-5-4-6-8-19/h4-12,17H,13-16H2,1-3H3/p+1/t17-/m1/s1
InChIKeyCSXZHQYIBUGDTK-QGZVFWFLSA-O
XLogP0.99
TPSA71.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-N-(4-phenoxyphenyl)methanesulfonamide
CID 1077619
N-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-N-(4-phenoxyphenyl)methanesulfonamide
CID 2929151
N-[(2S)-1-(4-methylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]-N-phenylmethanesulfonamide
CID 6576966
N-[(2R)-1-morpholin-4-yl-1-oxopropan-2-yl]-N-(4-phenoxyphenyl)methanesulfonamide
CID 1076298
ethyl 1-[2-(N-methylsulfonyl-4-phenoxyanilino)propanoyl]piperidine-4-carboxylate
CID 2928913
(2R)-N,N-dimethyl-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 124577930
(2S)-N-benzyl-N-methyl-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 1322663
N-[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl]-N-(4-chlorophenyl)methanesulfonamide
CID 2240774
N-(4-ethoxyphenyl)-N-[(2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]methanesulfonamide
CID 1163510
(2R)-2-(4-chloro-N-methylsulfonylanilino)-N-(4-phenoxyphenyl)propanamide
CID 1241970
N-[(2R)-1-(4-benzhydrylpiperazin-1-yl)-1-oxopropan-2-yl]-N-(4-methylphenyl)methanesulfonamide
CID 27046935
(2S)-N-cyclohexyl-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 126032376

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-(4-methylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]-N-(4-phenoxyphenyl)methanesulfonamide?
The IUPAC name of N-[(2R)-1-(4-methylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]-N-(4-phenoxyphenyl)methanesulfonamide (CID 6964838) is N-[(2R)-1-(4-methylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]-N-(4-phenoxyphenyl)methanesulfonamide.
What is the SMILES notation for N-[(2R)-1-(4-methylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]-N-(4-phenoxyphenyl)methanesulfonamide?
The canonical SMILES for N-[(2R)-1-(4-methylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]-N-(4-phenoxyphenyl)methanesulfonamide is C[C@H](C(=O)N1CC[NH+](C)CC1)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O.
What is the InChIKey of N-[(2R)-1-(4-methylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]-N-(4-phenoxyphenyl)methanesulfonamide?
The InChIKey is CSXZHQYIBUGDTK-QGZVFWFLSA-O. The full InChI is InChI=1S/C21H27N3O4S/c1-17(21(25)23-15-13-22(2)14-16-23)24(29(3,26)27)18-9-11-20(12-10-18)28-19-7-5-4-6-8-19/h4-12,17H,13-16H2,1-3H3/p+1/t17-/m1/s1.
What are the key properties of N-[(2R)-1-(4-methylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]-N-(4-phenoxyphenyl)methanesulfonamide?
N-[(2R)-1-(4-methylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]-N-(4-phenoxyphenyl)methanesulfonamide has a molecular weight of 418.54 g/mol, XLogP of 0.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-(4-methylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]-N-(4-phenoxyphenyl)methanesulfonamide is sourced from PubChem (CID 6964838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).