N-[3-hydroxy-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]-4-methoxybenzenesulfonamide

C20H25N3O5S — CID 4108774

IUPACN-[3-hydroxy-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NC(CO)C(=O)N2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C20H25N3O5S/c1-28-17-7-9-18(10-8-17)29(26,27)21-19(15-24)20(25)23-13-11-22(12-14-23)16-5-3-2-4-6-16/h2-10,19,21,24H,11-15H2,1H3
InChIKeyHEJGPYUBBQFDTR-UHFFFAOYSA-N
MW419.50 g/mol
LogP0.68
Rot. Bonds7

About N-[3-hydroxy-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]-4-methoxybenzenesulfonamide

N-[3-hydroxy-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]-4-methoxybenzenesulfonamide (PubChem CID 4108774) has the molecular formula C20H25N3O5S and a molecular weight of 419.50 g/mol. Its IUPAC name is N-[3-hydroxy-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[3-hydroxy-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]-4-methoxybenzenesulfonamide
PubChem CID4108774
Molecular FormulaC20H25N3O5S
Molecular Weight419.50 g/mol
Exact Mass419.15
IUPAC NameN-[3-hydroxy-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NC(CO)C(=O)N2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C20H25N3O5S/c1-28-17-7-9-18(10-8-17)29(26,27)21-19(15-24)20(25)23-13-11-22(12-14-23)16-5-3-2-4-6-16/h2-10,19,21,24H,11-15H2,1H3
InChIKeyHEJGPYUBBQFDTR-UHFFFAOYSA-N
XLogP0.68
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-[4-(4-fluorophenyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-4-methoxybenzenesulfonamide
CID 4108947
4-tert-butyl-N-[(2S)-3-hydroxy-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]benzenesulfonamide
CID 6723804
N-[(2S)-1-(azepan-1-yl)-3-hydroxy-1-oxopropan-2-yl]-4-methoxybenzenesulfonamide
CID 6724353
3,4-dimethoxy-N-[(2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide
CID 94862831
N-[1-oxo-3-phenyl-1-(4-phenylpiperazin-1-yl)propan-2-yl]benzenesulfonamide
CID 43888849
4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethoxy]-N-[(1R)-1-phenylethyl]benzenesulfonamide
CID 126149902
4-ethoxy-N-[(2R)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-methylbenzenesulfonamide
CID 94862919
4-methoxy-3-methyl-N-[1-oxo-3-phenyl-1-(4-phenylpiperazin-1-yl)propan-2-yl]benzenesulfonamide
CID 43889062
4-methoxy-3-methyl-N-[(2R)-1-oxo-3-phenyl-1-(4-phenylpiperazin-1-yl)propan-2-yl]benzenesulfonamide
CID 30143818
4-methyl-N-[4-methylsulfanyl-1-oxo-1-(4-phenylpiperazin-1-yl)butan-2-yl]benzenesulfonamide
CID 46652432
4-methoxy-N-[(2S)-4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]benzenesulfonamide
CID 110285725
(2S)-3-hydroxy-2-[(4-methoxyphenyl)sulfonylamino]-N-morpholin-4-ylpropanamide
CID 6667385

Frequently Asked Questions

What is the IUPAC name of N-[3-hydroxy-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]-4-methoxybenzenesulfonamide?
The IUPAC name of N-[3-hydroxy-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]-4-methoxybenzenesulfonamide (CID 4108774) is N-[3-hydroxy-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-[3-hydroxy-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]-4-methoxybenzenesulfonamide?
The canonical SMILES for N-[3-hydroxy-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)NC(CO)C(=O)N2CCN(c3ccccc3)CC2)cc1.
What is the InChIKey of N-[3-hydroxy-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]-4-methoxybenzenesulfonamide?
The InChIKey is HEJGPYUBBQFDTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O5S/c1-28-17-7-9-18(10-8-17)29(26,27)21-19(15-24)20(25)23-13-11-22(12-14-23)16-5-3-2-4-6-16/h2-10,19,21,24H,11-15H2,1H3.
What are the key properties of N-[3-hydroxy-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]-4-methoxybenzenesulfonamide?
N-[3-hydroxy-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]-4-methoxybenzenesulfonamide has a molecular weight of 419.50 g/mol, XLogP of 0.68, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-hydroxy-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]-4-methoxybenzenesulfonamide is sourced from PubChem (CID 4108774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).