1-[4-[2-[[[4-[hydroxy(methoxy)methyl]phenyl]methyl-phenylsulfamoyl]-methylamino]ethyl]piperazin-1-yl]ethanone

C24H34N4O5S — CID 126545807

IUPAC1-[4-[2-[[[4-[hydroxy(methoxy)methyl]phenyl]methyl-phenylsulfamoyl]-methylamino]ethyl]piperazin-1-yl]ethanone
SMILESCOC(O)c1ccc(CN(c2ccccc2)S(=O)(=O)N(C)CCN2CCN(C(C)=O)CC2)cc1
InChIInChI=1S/C24H34N4O5S/c1-20(29)27-17-15-26(16-18-27)14-13-25(2)34(31,32)28(23-7-5-4-6-8-23)19-21-9-11-22(12-10-21)24(30)33-3/h4-12,24,30H,13-19H2,1-3H3
InChIKeyZJEDZPSHUPPMDK-UHFFFAOYSA-N
MW490.63 g/mol
LogP1.67
Rot. Bonds10

About 1-[4-[2-[[[4-[hydroxy(methoxy)methyl]phenyl]methyl-phenylsulfamoyl]-methylamino]ethyl]piperazin-1-yl]ethanone

1-[4-[2-[[[4-[hydroxy(methoxy)methyl]phenyl]methyl-phenylsulfamoyl]-methylamino]ethyl]piperazin-1-yl]ethanone (PubChem CID 126545807) has the molecular formula C24H34N4O5S and a molecular weight of 490.63 g/mol. Its IUPAC name is 1-[4-[2-[[[4-[hydroxy(methoxy)methyl]phenyl]methyl-phenylsulfamoyl]-methylamino]ethyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[2-[[[4-[hydroxy(methoxy)methyl]phenyl]methyl-phenylsulfamoyl]-methylamino]ethyl]piperazin-1-yl]ethanone
PubChem CID126545807
Molecular FormulaC24H34N4O5S
Molecular Weight490.63 g/mol
Exact Mass490.22
IUPAC Name1-[4-[2-[[[4-[hydroxy(methoxy)methyl]phenyl]methyl-phenylsulfamoyl]-methylamino]ethyl]piperazin-1-yl]ethanone
SMILESCOC(O)c1ccc(CN(c2ccccc2)S(=O)(=O)N(C)CCN2CCN(C(C)=O)CC2)cc1
InChIInChI=1S/C24H34N4O5S/c1-20(29)27-17-15-26(16-18-27)14-13-25(2)34(31,32)28(23-7-5-4-6-8-23)19-21-9-11-22(12-10-21)24(30)33-3/h4-12,24,30H,13-19H2,1-3H3
InChIKeyZJEDZPSHUPPMDK-UHFFFAOYSA-N
XLogP1.67
TPSA93.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.63
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[(N-[methyl(2-piperazin-1-ylethyl)sulfamoyl]anilino)methyl]benzoate
CID 126507925
2-amino-1-[4-[(N-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]sulfamoyl]anilino)methyl]phenyl]ethanone
CID 159567099
2-[1-acetyl-4-[2-[[[4-(hydrazinecarbonyl)phenyl]methyl-phenylsulfamoyl]-methylamino]ethyl]piperazin-2-yl]ethyl 4-[(N-[2-(4-acetylpiperazin-1-yl)ethyl-methylsulfamoyl]anilino)methyl]benzoate
CID 126545873
methanesulfonyl chloride;methyl 4-[(N-[methyl-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]sulfamoyl]anilino)methyl]benzoate;methyl 4-[(N-[methyl(2-piperazin-1-ylethyl)sulfamoyl]anilino)methyl]benzoate;hydrochloride
CID 159965732
3-(4-acetylpiperazin-1-yl)-N-[[4-(2-aminoacetyl)phenyl]methyl]-N-phenylpropane-1-sulfonamide
CID 160635120
N-benzyl-N-[4-[4-(2-methoxyethyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide
CID 68578304
2-amino-1-[4-[2-[benzyl(methyl)amino]ethyl]piperazin-1-yl]-2-phenylethanone
CID 119878564
N-benzyl-N-[4-[2-(4-ethylpiperazin-1-yl)-2-oxoethoxy]phenyl]methanesulfonamide
CID 30129117
N-benzyl-N-[4-(4-ethylpiperazine-1-carbonyl)phenyl]methanesulfonamide
CID 21372396
methyl 4-[[N-(2-morpholin-4-ylethylsulfonyl)anilino]methyl]benzoate
CID 126541158
1-[4-[2-[benzyl(methyl)amino]ethyl]piperazin-1-yl]-2-(2-methoxyethylamino)ethanone
CID 119878618
1-(4-acetylpiperazin-1-yl)-2-[4-(N-methylanilino)piperidin-1-yl]ethanone
CID 136579513

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[[[4-[hydroxy(methoxy)methyl]phenyl]methyl-phenylsulfamoyl]-methylamino]ethyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[2-[[[4-[hydroxy(methoxy)methyl]phenyl]methyl-phenylsulfamoyl]-methylamino]ethyl]piperazin-1-yl]ethanone (CID 126545807) is 1-[4-[2-[[[4-[hydroxy(methoxy)methyl]phenyl]methyl-phenylsulfamoyl]-methylamino]ethyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[2-[[[4-[hydroxy(methoxy)methyl]phenyl]methyl-phenylsulfamoyl]-methylamino]ethyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[2-[[[4-[hydroxy(methoxy)methyl]phenyl]methyl-phenylsulfamoyl]-methylamino]ethyl]piperazin-1-yl]ethanone is COC(O)c1ccc(CN(c2ccccc2)S(=O)(=O)N(C)CCN2CCN(C(C)=O)CC2)cc1.
What is the InChIKey of 1-[4-[2-[[[4-[hydroxy(methoxy)methyl]phenyl]methyl-phenylsulfamoyl]-methylamino]ethyl]piperazin-1-yl]ethanone?
The InChIKey is ZJEDZPSHUPPMDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O5S/c1-20(29)27-17-15-26(16-18-27)14-13-25(2)34(31,32)28(23-7-5-4-6-8-23)19-21-9-11-22(12-10-21)24(30)33-3/h4-12,24,30H,13-19H2,1-3H3.
What are the key properties of 1-[4-[2-[[[4-[hydroxy(methoxy)methyl]phenyl]methyl-phenylsulfamoyl]-methylamino]ethyl]piperazin-1-yl]ethanone?
1-[4-[2-[[[4-[hydroxy(methoxy)methyl]phenyl]methyl-phenylsulfamoyl]-methylamino]ethyl]piperazin-1-yl]ethanone has a molecular weight of 490.63 g/mol, XLogP of 1.67, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[[[4-[hydroxy(methoxy)methyl]phenyl]methyl-phenylsulfamoyl]-methylamino]ethyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 126545807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).