2,4-dichloro-N-[[4-(4-propylsulfonylpiperazin-1-yl)oxan-4-yl]methyl]benzamide

C20H29Cl2N3O4S — CID 71719907

IUPAC2,4-dichloro-N-[[4-(4-propylsulfonylpiperazin-1-yl)oxan-4-yl]methyl]benzamide
SMILESCCCS(=O)(=O)N1CCN(C2(CNC(=O)c3ccc(Cl)cc3Cl)CCOCC2)CC1
InChIInChI=1S/C20H29Cl2N3O4S/c1-2-13-30(27,28)25-9-7-24(8-10-25)20(5-11-29-12-6-20)15-23-19(26)17-4-3-16(21)14-18(17)22/h3-4,14H,2,5-13,15H2,1H3,(H,23,26)
InChIKeyCJCMXVJHXTZOFD-UHFFFAOYSA-N
MW478.44 g/mol
LogP2.63
Rot. Bonds7

About 2,4-dichloro-N-[[4-(4-propylsulfonylpiperazin-1-yl)oxan-4-yl]methyl]benzamide

2,4-dichloro-N-[[4-(4-propylsulfonylpiperazin-1-yl)oxan-4-yl]methyl]benzamide (PubChem CID 71719907) has the molecular formula C20H29Cl2N3O4S and a molecular weight of 478.44 g/mol. Its IUPAC name is 2,4-dichloro-N-[[4-(4-propylsulfonylpiperazin-1-yl)oxan-4-yl]methyl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[[4-(4-propylsulfonylpiperazin-1-yl)oxan-4-yl]methyl]benzamide
PubChem CID71719907
Molecular FormulaC20H29Cl2N3O4S
Molecular Weight478.44 g/mol
Exact Mass477.13
IUPAC Name2,4-dichloro-N-[[4-(4-propylsulfonylpiperazin-1-yl)oxan-4-yl]methyl]benzamide
SMILESCCCS(=O)(=O)N1CCN(C2(CNC(=O)c3ccc(Cl)cc3Cl)CCOCC2)CC1
InChIInChI=1S/C20H29Cl2N3O4S/c1-2-13-30(27,28)25-9-7-24(8-10-25)20(5-11-29-12-6-20)15-23-19(26)17-4-3-16(21)14-18(17)22/h3-4,14H,2,5-13,15H2,1H3,(H,23,26)
InChIKeyCJCMXVJHXTZOFD-UHFFFAOYSA-N
XLogP2.63
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.44
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-2-methyl-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]benzamide
CID 54764258
2-chloro-4-methyl-N-[(4-piperidin-1-yl-1-propylsulfonylpiperidin-4-yl)methyl]benzamide
CID 143452817
2-chloro-4-cyclopropyl-N-[[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]benzamide
CID 89482699
N-[[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]-2,4-difluorobenzamide
CID 89482997
2-chloro-N-[[1-(4-ethylsulfonylpiperazin-1-yl)-4,4-difluorocyclohexyl]methyl]-4-fluorobenzamide;hydrochloride
CID 155546926
1-(2,4-dichlorophenyl)-3-[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one
CID 58561671
2,6-dichloro-N-[[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]benzamide
CID 89482512
2-chloro-N-[[1-(4-ethylsulfonylpiperazin-1-yl)-4,4-difluorocyclohexyl]methyl]-4-(trifluoromethyl)benzamide
CID 89482488
3-chloro-2-fluoro-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]-4-(trifluoromethyl)benzamide
CID 154337816
2,5-dichloro-N-[(1-morpholin-4-ylcyclobutyl)methyl]benzamide
CID 139027826
N-[[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]-2,6-difluorobenzamide
CID 71582799
2-chloro-3-methoxy-N-[[1-(4-propylsulfonylpiperazin-1-yl)cycloheptyl]methyl]benzamide
CID 54764431

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[[4-(4-propylsulfonylpiperazin-1-yl)oxan-4-yl]methyl]benzamide?
The IUPAC name of 2,4-dichloro-N-[[4-(4-propylsulfonylpiperazin-1-yl)oxan-4-yl]methyl]benzamide (CID 71719907) is 2,4-dichloro-N-[[4-(4-propylsulfonylpiperazin-1-yl)oxan-4-yl]methyl]benzamide.
What is the SMILES notation for 2,4-dichloro-N-[[4-(4-propylsulfonylpiperazin-1-yl)oxan-4-yl]methyl]benzamide?
The canonical SMILES for 2,4-dichloro-N-[[4-(4-propylsulfonylpiperazin-1-yl)oxan-4-yl]methyl]benzamide is CCCS(=O)(=O)N1CCN(C2(CNC(=O)c3ccc(Cl)cc3Cl)CCOCC2)CC1.
What is the InChIKey of 2,4-dichloro-N-[[4-(4-propylsulfonylpiperazin-1-yl)oxan-4-yl]methyl]benzamide?
The InChIKey is CJCMXVJHXTZOFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29Cl2N3O4S/c1-2-13-30(27,28)25-9-7-24(8-10-25)20(5-11-29-12-6-20)15-23-19(26)17-4-3-16(21)14-18(17)22/h3-4,14H,2,5-13,15H2,1H3,(H,23,26).
What are the key properties of 2,4-dichloro-N-[[4-(4-propylsulfonylpiperazin-1-yl)oxan-4-yl]methyl]benzamide?
2,4-dichloro-N-[[4-(4-propylsulfonylpiperazin-1-yl)oxan-4-yl]methyl]benzamide has a molecular weight of 478.44 g/mol, XLogP of 2.63, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[[4-(4-propylsulfonylpiperazin-1-yl)oxan-4-yl]methyl]benzamide is sourced from PubChem (CID 71719907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).