4-[4-[[4-(3-hydroxyphenyl)-3-methylphenyl]methyl]piperazin-1-yl]-N-methylsulfonylbenzamide

C26H29N3O4S — CID 169272985

IUPAC4-[4-[[4-(3-hydroxyphenyl)-3-methylphenyl]methyl]piperazin-1-yl]-N-methylsulfonylbenzamide
SMILESCc1cc(CN2CCN(c3ccc(C(=O)NS(C)(=O)=O)cc3)CC2)ccc1-c1cccc(O)c1
InChIInChI=1S/C26H29N3O4S/c1-19-16-20(6-11-25(19)22-4-3-5-24(30)17-22)18-28-12-14-29(15-13-28)23-9-7-21(8-10-23)26(31)27-34(2,32)33/h3-11,16-17,30H,12-15,18H2,1-2H3,(H,27,31)
InChIKeyHWXQTDRTHIWJSD-UHFFFAOYSA-N
MW479.60 g/mol
LogP3.38
Rot. Bonds6

About 4-[4-[[4-(3-hydroxyphenyl)-3-methylphenyl]methyl]piperazin-1-yl]-N-methylsulfonylbenzamide

4-[4-[[4-(3-hydroxyphenyl)-3-methylphenyl]methyl]piperazin-1-yl]-N-methylsulfonylbenzamide (PubChem CID 169272985) has the molecular formula C26H29N3O4S and a molecular weight of 479.60 g/mol. Its IUPAC name is 4-[4-[[4-(3-hydroxyphenyl)-3-methylphenyl]methyl]piperazin-1-yl]-N-methylsulfonylbenzamide.

Molecular Properties

Compound Name4-[4-[[4-(3-hydroxyphenyl)-3-methylphenyl]methyl]piperazin-1-yl]-N-methylsulfonylbenzamide
PubChem CID169272985
Molecular FormulaC26H29N3O4S
Molecular Weight479.60 g/mol
Exact Mass479.19
IUPAC Name4-[4-[[4-(3-hydroxyphenyl)-3-methylphenyl]methyl]piperazin-1-yl]-N-methylsulfonylbenzamide
SMILESCc1cc(CN2CCN(c3ccc(C(=O)NS(C)(=O)=O)cc3)CC2)ccc1-c1cccc(O)c1
InChIInChI=1S/C26H29N3O4S/c1-19-16-20(6-11-25(19)22-4-3-5-24(30)17-22)18-28-12-14-29(15-13-28)23-9-7-21(8-10-23)26(31)27-34(2,32)33/h3-11,16-17,30H,12-15,18H2,1-2H3,(H,27,31)
InChIKeyHWXQTDRTHIWJSD-UHFFFAOYSA-N
XLogP3.38
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.60
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-[[2-(3-hydroxyphenyl)phenyl]methyl]piperazin-1-yl]-N-methylsulfonylbenzamide
CID 169271429
4-[4-[[4-(5-ethoxy-3-pyridinyl)-3-methylphenyl]methyl]piperazin-1-yl]-N-methylsulfonylbenzamide
CID 169271564
4-[4-[4-(3-hydroxyphenyl)thiophene-2-carbonyl]piperazin-1-yl]-N-methylsulfonylbenzamide
CID 169272795
6-[4-[4-(3-hydroxyphenyl)-3-methylbenzoyl]piperazin-1-yl]-N-methylsulfonylpyridazine-3-carboxamide
CID 169271979
4-(4-methylphenyl)-N-[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]sulfonylbenzamide
CID 56656318
4-[4-[[4-(3-ethoxyphenyl)-3-fluorophenyl]methyl]piperazin-1-yl]-N-propylbenzamide
CID 169270928
4-[4-[3-(3-hydroxyphenyl)-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-methylsulfonylbenzamide
CID 169273199
N-benzylsulfonyl-4-[4-[[2-(5-hydroxy-1-methylpyridin-1-ium-3-yl)phenyl]methyl]piperazin-1-yl]benzamide
CID 170349838
4-[4-[[4-(5-hydroxy-3-pyridinyl)-2-methoxyphenyl]methyl]piperazin-1-yl]-N-methylsulfonylbenzamide
CID 169271924
3-methyl-4-[3-(pyrrolidin-1-ylmethyl)phenyl]phenol
CID 170764195
4-[4-[[4-(3-hydroxyphenyl)-2-methoxyphenyl]methyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide
CID 169271956
N-(1-adamantylmethylsulfonyl)-4-[4-[[3-(3-hydroxyphenyl)-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]benzamide
CID 169271954

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-(3-hydroxyphenyl)-3-methylphenyl]methyl]piperazin-1-yl]-N-methylsulfonylbenzamide?
The IUPAC name of 4-[4-[[4-(3-hydroxyphenyl)-3-methylphenyl]methyl]piperazin-1-yl]-N-methylsulfonylbenzamide (CID 169272985) is 4-[4-[[4-(3-hydroxyphenyl)-3-methylphenyl]methyl]piperazin-1-yl]-N-methylsulfonylbenzamide.
What is the SMILES notation for 4-[4-[[4-(3-hydroxyphenyl)-3-methylphenyl]methyl]piperazin-1-yl]-N-methylsulfonylbenzamide?
The canonical SMILES for 4-[4-[[4-(3-hydroxyphenyl)-3-methylphenyl]methyl]piperazin-1-yl]-N-methylsulfonylbenzamide is Cc1cc(CN2CCN(c3ccc(C(=O)NS(C)(=O)=O)cc3)CC2)ccc1-c1cccc(O)c1.
What is the InChIKey of 4-[4-[[4-(3-hydroxyphenyl)-3-methylphenyl]methyl]piperazin-1-yl]-N-methylsulfonylbenzamide?
The InChIKey is HWXQTDRTHIWJSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O4S/c1-19-16-20(6-11-25(19)22-4-3-5-24(30)17-22)18-28-12-14-29(15-13-28)23-9-7-21(8-10-23)26(31)27-34(2,32)33/h3-11,16-17,30H,12-15,18H2,1-2H3,(H,27,31).
What are the key properties of 4-[4-[[4-(3-hydroxyphenyl)-3-methylphenyl]methyl]piperazin-1-yl]-N-methylsulfonylbenzamide?
4-[4-[[4-(3-hydroxyphenyl)-3-methylphenyl]methyl]piperazin-1-yl]-N-methylsulfonylbenzamide has a molecular weight of 479.60 g/mol, XLogP of 3.38, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-(3-hydroxyphenyl)-3-methylphenyl]methyl]piperazin-1-yl]-N-methylsulfonylbenzamide is sourced from PubChem (CID 169272985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).