4-phenylmethoxy-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]benzamide

C28H39N3O4S — CID 89482238

IUPAC4-phenylmethoxy-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]benzamide
SMILESCCCS(=O)(=O)N1CCN(C2(CNC(=O)c3ccc(OCc4ccccc4)cc3)CCCCC2)CC1
InChIInChI=1S/C28H39N3O4S/c1-2-21-36(33,34)31-19-17-30(18-20-31)28(15-7-4-8-16-28)23-29-27(32)25-11-13-26(14-12-25)35-22-24-9-5-3-6-10-24/h3,5-6,9-14H,2,4,7-8,15-23H2,1H3,(H,29,32)
InChIKeyPOYBOJOBVAMLHM-UHFFFAOYSA-N
MW513.70 g/mol
LogP4.06
Rot. Bonds10

About 4-phenylmethoxy-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]benzamide

4-phenylmethoxy-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]benzamide (PubChem CID 89482238) has the molecular formula C28H39N3O4S and a molecular weight of 513.70 g/mol. Its IUPAC name is 4-phenylmethoxy-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]benzamide.

Molecular Properties

Compound Name4-phenylmethoxy-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]benzamide
PubChem CID89482238
Molecular FormulaC28H39N3O4S
Molecular Weight513.70 g/mol
Exact Mass513.27
IUPAC Name4-phenylmethoxy-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]benzamide
SMILESCCCS(=O)(=O)N1CCN(C2(CNC(=O)c3ccc(OCc4ccccc4)cc3)CCCCC2)CC1
InChIInChI=1S/C28H39N3O4S/c1-2-21-36(33,34)31-19-17-30(18-20-31)28(15-7-4-8-16-28)23-29-27(32)25-11-13-26(14-12-25)35-22-24-9-5-3-6-10-24/h3,5-6,9-14H,2,4,7-8,15-23H2,1H3,(H,29,32)
InChIKeyPOYBOJOBVAMLHM-UHFFFAOYSA-N
XLogP4.06
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.70
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[1-(4-propylsulfonylpiperazin-1-yl)cycloheptyl]methyl]-4-(trifluoromethyl)benzamide
CID 54764427
N-[[3-propan-2-yl-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]benzamide
CID 140572752
4-chloro-2-methyl-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]benzamide
CID 54764258
2-chloro-3-methoxy-N-[[1-(4-propylsulfonylpiperazin-1-yl)cycloheptyl]methyl]benzamide
CID 54764431
N-[(1-morpholin-4-ylcyclohexyl)methyl]-4-(pyridin-4-ylmethoxy)benzamide
CID 34949414
4-phenylmethoxy-N-propylbenzamide
CID 4958389
N-methylsulfanyl-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]benzamide
CID 123313384
N-[[1-(dimethylamino)cyclohexyl]methyl]-4-(phenoxymethyl)benzamide
CID 4781249
3-[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]-1-[4-(trifluoromethoxy)phenyl]propan-1-one;hydrochloride
CID 158181505
3-chloro-2-fluoro-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]-4-(trifluoromethyl)benzamide
CID 154337816
N-[[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]-2,6-difluorobenzamide
CID 71582799
2,6-dichloro-N-[[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]benzamide
CID 89482512

Frequently Asked Questions

What is the IUPAC name of 4-phenylmethoxy-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]benzamide?
The IUPAC name of 4-phenylmethoxy-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]benzamide (CID 89482238) is 4-phenylmethoxy-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]benzamide.
What is the SMILES notation for 4-phenylmethoxy-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]benzamide?
The canonical SMILES for 4-phenylmethoxy-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]benzamide is CCCS(=O)(=O)N1CCN(C2(CNC(=O)c3ccc(OCc4ccccc4)cc3)CCCCC2)CC1.
What is the InChIKey of 4-phenylmethoxy-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]benzamide?
The InChIKey is POYBOJOBVAMLHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O4S/c1-2-21-36(33,34)31-19-17-30(18-20-31)28(15-7-4-8-16-28)23-29-27(32)25-11-13-26(14-12-25)35-22-24-9-5-3-6-10-24/h3,5-6,9-14H,2,4,7-8,15-23H2,1H3,(H,29,32).
What are the key properties of 4-phenylmethoxy-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]benzamide?
4-phenylmethoxy-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]benzamide has a molecular weight of 513.70 g/mol, XLogP of 4.06, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenylmethoxy-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]benzamide is sourced from PubChem (CID 89482238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).