N-[4-[[2-hydroxy-3-(4-phenylpiperazin-1-yl)propyl]-methylsulfonylamino]phenyl]acetamide

C22H30N4O4S — CID 12724068

IUPACN-[4-[[2-hydroxy-3-(4-phenylpiperazin-1-yl)propyl]-methylsulfonylamino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(N(CC(O)CN2CCN(c3ccccc3)CC2)S(C)(=O)=O)cc1
InChIInChI=1S/C22H30N4O4S/c1-18(27)23-19-8-10-21(11-9-19)26(31(2,29)30)17-22(28)16-24-12-14-25(15-13-24)20-6-4-3-5-7-20/h3-11,22,28H,12-17H2,1-2H3,(H,23,27)
InChIKeyGWHQQCHPWUZYIY-UHFFFAOYSA-N
MW446.57 g/mol
LogP1.59
Rot. Bonds8

About N-[4-[[2-hydroxy-3-(4-phenylpiperazin-1-yl)propyl]-methylsulfonylamino]phenyl]acetamide

N-[4-[[2-hydroxy-3-(4-phenylpiperazin-1-yl)propyl]-methylsulfonylamino]phenyl]acetamide (PubChem CID 12724068) has the molecular formula C22H30N4O4S and a molecular weight of 446.57 g/mol. Its IUPAC name is N-[4-[[2-hydroxy-3-(4-phenylpiperazin-1-yl)propyl]-methylsulfonylamino]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[2-hydroxy-3-(4-phenylpiperazin-1-yl)propyl]-methylsulfonylamino]phenyl]acetamide
PubChem CID12724068
Molecular FormulaC22H30N4O4S
Molecular Weight446.57 g/mol
Exact Mass446.20
IUPAC NameN-[4-[[2-hydroxy-3-(4-phenylpiperazin-1-yl)propyl]-methylsulfonylamino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(N(CC(O)CN2CCN(c3ccccc3)CC2)S(C)(=O)=O)cc1
InChIInChI=1S/C22H30N4O4S/c1-18(27)23-19-8-10-21(11-9-19)26(31(2,29)30)17-22(28)16-24-12-14-25(15-13-24)20-6-4-3-5-7-20/h3-11,22,28H,12-17H2,1-2H3,(H,23,27)
InChIKeyGWHQQCHPWUZYIY-UHFFFAOYSA-N
XLogP1.59
TPSA93.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-hydroxy-3-piperidin-1-ylpropyl)-N-phenylmethanesulfonamide
CID 90941820
N-[4-[(2-hydroxy-3-pyrrolidin-1-ylpropyl)-(4-methylphenyl)sulfonylamino]phenyl]acetamide
CID 71945543
N-(3,4-dichlorophenyl)-N-[2-hydroxy-3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]methanesulfonamide
CID 12724020
2-[4-[[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-methylsulfonylamino]phenyl]acetamide
CID 12724085
methyl (2S)-3-[[(2S)-2-hydroxy-3-(4-phenylpiperazin-1-yl)propyl]-methylamino]-2-methylpropanoate
CID 95151612
2-(N-methylsulfonylanilino)-N-(4-piperidin-1-ylphenyl)acetamide
CID 100509930
(2S)-2-methylsulfonyl-N-[(2S)-1-(4-phenylpiperazin-1-yl)propan-2-yl]propanamide
CID 95776431
[(1R)-1-(4-methylsulfonylphenyl)-2-(4-phenylpiperazin-1-yl)ethyl] acetate
CID 95243356
(2S)-2-[(4-acetamidophenyl)sulfonylamino]-N-[2-(4-phenylpiperazin-1-yl)ethyl]propanamide
CID 38810187
N-(2-hydroxy-3-morpholin-4-ylpropyl)-N-phenylbenzenesulfonamide
CID 3133092
4-[(N-methylsulfonylanilino)methyl]-N-(4-pyrrolidin-1-ylphenyl)benzamide
CID 100502369
2-(N-methylsulfonyl-4-phenylmethoxyanilino)-N-(4-morpholin-4-ylphenyl)acetamide
CID 100519657

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-hydroxy-3-(4-phenylpiperazin-1-yl)propyl]-methylsulfonylamino]phenyl]acetamide?
The IUPAC name of N-[4-[[2-hydroxy-3-(4-phenylpiperazin-1-yl)propyl]-methylsulfonylamino]phenyl]acetamide (CID 12724068) is N-[4-[[2-hydroxy-3-(4-phenylpiperazin-1-yl)propyl]-methylsulfonylamino]phenyl]acetamide.
What is the SMILES notation for N-[4-[[2-hydroxy-3-(4-phenylpiperazin-1-yl)propyl]-methylsulfonylamino]phenyl]acetamide?
The canonical SMILES for N-[4-[[2-hydroxy-3-(4-phenylpiperazin-1-yl)propyl]-methylsulfonylamino]phenyl]acetamide is CC(=O)Nc1ccc(N(CC(O)CN2CCN(c3ccccc3)CC2)S(C)(=O)=O)cc1.
What is the InChIKey of N-[4-[[2-hydroxy-3-(4-phenylpiperazin-1-yl)propyl]-methylsulfonylamino]phenyl]acetamide?
The InChIKey is GWHQQCHPWUZYIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O4S/c1-18(27)23-19-8-10-21(11-9-19)26(31(2,29)30)17-22(28)16-24-12-14-25(15-13-24)20-6-4-3-5-7-20/h3-11,22,28H,12-17H2,1-2H3,(H,23,27).
What are the key properties of N-[4-[[2-hydroxy-3-(4-phenylpiperazin-1-yl)propyl]-methylsulfonylamino]phenyl]acetamide?
N-[4-[[2-hydroxy-3-(4-phenylpiperazin-1-yl)propyl]-methylsulfonylamino]phenyl]acetamide has a molecular weight of 446.57 g/mol, XLogP of 1.59, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-hydroxy-3-(4-phenylpiperazin-1-yl)propyl]-methylsulfonylamino]phenyl]acetamide is sourced from PubChem (CID 12724068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).