N-[(1S)-2-(4-methylpiperazin-1-yl)-2-oxo-1-phenylethyl]propane-1-sulfonamide

C16H25N3O3S — CID 110287052

IUPACN-[(1S)-2-(4-methylpiperazin-1-yl)-2-oxo-1-phenylethyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)N[C@H](C(=O)N1CCN(C)CC1)c1ccccc1
InChIInChI=1S/C16H25N3O3S/c1-3-13-23(21,22)17-15(14-7-5-4-6-8-14)16(20)19-11-9-18(2)10-12-19/h4-8,15,17H,3,9-13H2,1-2H3/t15-/m0/s1
InChIKeyWSMPGGKSCQZMGC-HNNXBMFYSA-N
MW339.46 g/mol
LogP0.83
Rot. Bonds6

About N-[(1S)-2-(4-methylpiperazin-1-yl)-2-oxo-1-phenylethyl]propane-1-sulfonamide

N-[(1S)-2-(4-methylpiperazin-1-yl)-2-oxo-1-phenylethyl]propane-1-sulfonamide (PubChem CID 110287052) has the molecular formula C16H25N3O3S and a molecular weight of 339.46 g/mol. Its IUPAC name is N-[(1S)-2-(4-methylpiperazin-1-yl)-2-oxo-1-phenylethyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[(1S)-2-(4-methylpiperazin-1-yl)-2-oxo-1-phenylethyl]propane-1-sulfonamide
PubChem CID110287052
Molecular FormulaC16H25N3O3S
Molecular Weight339.46 g/mol
Exact Mass339.16
IUPAC NameN-[(1S)-2-(4-methylpiperazin-1-yl)-2-oxo-1-phenylethyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)N[C@H](C(=O)N1CCN(C)CC1)c1ccccc1
InChIInChI=1S/C16H25N3O3S/c1-3-13-23(21,22)17-15(14-7-5-4-6-8-14)16(20)19-11-9-18(2)10-12-19/h4-8,15,17H,3,9-13H2,1-2H3/t15-/m0/s1
InChIKeyWSMPGGKSCQZMGC-HNNXBMFYSA-N
XLogP0.83
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1S)-2-(4-methylpiperazin-1-yl)-2-oxo-1-phenylethyl]propanamide
CID 110286989
N-[(1S)-2-(4-methylpiperazin-1-yl)-2-oxo-1-phenylethyl]butanamide
CID 110286990
2,2-dimethyl-N-[(1S)-2-(4-methylpiperazin-1-yl)-2-oxo-1-phenylethyl]propanamide
CID 110286997
N-[(1S)-2-(4-methylpiperazin-1-yl)-2-oxo-1-phenylethyl]cyclopropanecarboxamide
CID 110286992
2-(butylsulfonylamino)-2-phenylacetic acid
CID 16775375
1-(2-methylphenyl)-N-[(1S)-2-oxo-1-phenyl-2-piperidin-1-ylethyl]methanesulfonamide
CID 110286886
phenyl N-[(1S)-2-(4-methylpiperazin-1-yl)-2-oxo-1-phenylethyl]carbamate
CID 110287044
4-methoxy-N-[(1S)-2-(4-methylpiperazin-1-yl)-2-oxo-1-phenylethyl]benzamide
CID 110287010
1-cyclohexyl-3-[(1S)-2-(4-methylpiperazin-1-yl)-2-oxo-1-phenylethyl]urea
CID 110287025
(2S)-2-(2-methylsulfonylethylsulfonylamino)-2-phenylacetic acid
CID 103862434
1-(4-methyl-1,4-diazepan-1-yl)-2-phenylbutan-1-one
CID 6467944
N-[2-[(2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl)amino]ethyl]ethanesulfonamide
CID 51107460

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-(4-methylpiperazin-1-yl)-2-oxo-1-phenylethyl]propane-1-sulfonamide?
The IUPAC name of N-[(1S)-2-(4-methylpiperazin-1-yl)-2-oxo-1-phenylethyl]propane-1-sulfonamide (CID 110287052) is N-[(1S)-2-(4-methylpiperazin-1-yl)-2-oxo-1-phenylethyl]propane-1-sulfonamide.
What is the SMILES notation for N-[(1S)-2-(4-methylpiperazin-1-yl)-2-oxo-1-phenylethyl]propane-1-sulfonamide?
The canonical SMILES for N-[(1S)-2-(4-methylpiperazin-1-yl)-2-oxo-1-phenylethyl]propane-1-sulfonamide is CCCS(=O)(=O)N[C@H](C(=O)N1CCN(C)CC1)c1ccccc1.
What is the InChIKey of N-[(1S)-2-(4-methylpiperazin-1-yl)-2-oxo-1-phenylethyl]propane-1-sulfonamide?
The InChIKey is WSMPGGKSCQZMGC-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H25N3O3S/c1-3-13-23(21,22)17-15(14-7-5-4-6-8-14)16(20)19-11-9-18(2)10-12-19/h4-8,15,17H,3,9-13H2,1-2H3/t15-/m0/s1.
What are the key properties of N-[(1S)-2-(4-methylpiperazin-1-yl)-2-oxo-1-phenylethyl]propane-1-sulfonamide?
N-[(1S)-2-(4-methylpiperazin-1-yl)-2-oxo-1-phenylethyl]propane-1-sulfonamide has a molecular weight of 339.46 g/mol, XLogP of 0.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-(4-methylpiperazin-1-yl)-2-oxo-1-phenylethyl]propane-1-sulfonamide is sourced from PubChem (CID 110287052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).