N-[(2S)-1-(4-methylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]-N-phenylmethanesulfonamide

C15H24N3O3S+ — CID 6576966

IUPACN-[(2S)-1-(4-methylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]-N-phenylmethanesulfonamide
SMILESC[C@@H](C(=O)N1CC[NH+](C)CC1)N(c1ccccc1)S(C)(=O)=O
InChIInChI=1S/C15H23N3O3S/c1-13(15(19)17-11-9-16(2)10-12-17)18(22(3,20)21)14-7-5-4-6-8-14/h4-8,13H,9-12H2,1-3H3/p+1/t13-/m0/s1
InChIKeyRRGDQWWOIMSXPY-ZDUSSCGKSA-O
MW326.44 g/mol
LogP-0.80
Rot. Bonds4

About N-[(2S)-1-(4-methylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]-N-phenylmethanesulfonamide

N-[(2S)-1-(4-methylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]-N-phenylmethanesulfonamide (PubChem CID 6576966) has the molecular formula C15H24N3O3S+ and a molecular weight of 326.44 g/mol. Its IUPAC name is N-[(2S)-1-(4-methylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]-N-phenylmethanesulfonamide.

Molecular Properties

Compound NameN-[(2S)-1-(4-methylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]-N-phenylmethanesulfonamide
PubChem CID6576966
Molecular FormulaC15H24N3O3S+
Molecular Weight326.44 g/mol
Exact Mass326.15
IUPAC NameN-[(2S)-1-(4-methylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]-N-phenylmethanesulfonamide
SMILESC[C@@H](C(=O)N1CC[NH+](C)CC1)N(c1ccccc1)S(C)(=O)=O
InChIInChI=1S/C15H23N3O3S/c1-13(15(19)17-11-9-16(2)10-12-17)18(22(3,20)21)14-7-5-4-6-8-14/h4-8,13H,9-12H2,1-3H3/p+1/t13-/m0/s1
InChIKeyRRGDQWWOIMSXPY-ZDUSSCGKSA-O
XLogP-0.80
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 5-0.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2R)-1-(4-methylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]-N-(4-phenoxyphenyl)methanesulfonamide
CID 6964838
N-[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-N-phenylmethanesulfonamide
CID 1163329
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-(azepan-1-yl)-1-oxopropan-2-yl]-N-(4-chlorophenyl)methanesulfonamide
CID 2240774
N-[(2R)-1-morpholin-4-yl-1-oxopropan-2-yl]-N-(4-phenoxyphenyl)methanesulfonamide
CID 1076298
N-[(2R)-1-(4-benzhydrylpiperazin-1-yl)-1-oxopropan-2-yl]-N-(4-methylphenyl)methanesulfonamide
CID 27046935
N-(3-fluorophenyl)-N-[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]methanesulfonamide
CID 95196387
N-(4-chlorophenyl)-N-[(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]methanesulfonamide
CID 42561130
N-(3-methylphenyl)-N-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]methanesulfonamide
CID 95119028
N-(4-chlorophenyl)-N-[(2R)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]methanesulfonamide
CID 42561149
N-[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl]-N-(3-methoxyphenyl)methanesulfonamide
CID 95118493

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(4-methylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]-N-phenylmethanesulfonamide?
The IUPAC name of N-[(2S)-1-(4-methylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]-N-phenylmethanesulfonamide (CID 6576966) is N-[(2S)-1-(4-methylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]-N-phenylmethanesulfonamide.
What is the SMILES notation for N-[(2S)-1-(4-methylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]-N-phenylmethanesulfonamide?
The canonical SMILES for N-[(2S)-1-(4-methylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]-N-phenylmethanesulfonamide is C[C@@H](C(=O)N1CC[NH+](C)CC1)N(c1ccccc1)S(C)(=O)=O.
What is the InChIKey of N-[(2S)-1-(4-methylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]-N-phenylmethanesulfonamide?
The InChIKey is RRGDQWWOIMSXPY-ZDUSSCGKSA-O. The full InChI is InChI=1S/C15H23N3O3S/c1-13(15(19)17-11-9-16(2)10-12-17)18(22(3,20)21)14-7-5-4-6-8-14/h4-8,13H,9-12H2,1-3H3/p+1/t13-/m0/s1.
What are the key properties of N-[(2S)-1-(4-methylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]-N-phenylmethanesulfonamide?
N-[(2S)-1-(4-methylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]-N-phenylmethanesulfonamide has a molecular weight of 326.44 g/mol, XLogP of -0.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(4-methylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]-N-phenylmethanesulfonamide is sourced from PubChem (CID 6576966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).