4-[(2,6-dichlorophenyl)methyl-methylsulfonylamino]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]benzamide

C28H31Cl2N3O3S — CID 46767764

IUPAC4-[(2,6-dichlorophenyl)methyl-methylsulfonylamino]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]benzamide
SMILESCS(=O)(=O)N(Cc1c(Cl)cccc1Cl)c1ccc(C(=O)NCc2ccc(CN3CCCCC3)cc2)cc1
InChIInChI=1S/C28H31Cl2N3O3S/c1-37(35,36)33(20-25-26(29)6-5-7-27(25)30)24-14-12-23(13-15-24)28(34)31-18-21-8-10-22(11-9-21)19-32-16-3-2-4-17-32/h5-15H,2-4,16-20H2,1H3,(H,31,34)
InChIKeyXBZUGGNJIFCNSW-UHFFFAOYSA-N
MW560.55 g/mol
LogP5.88
Rot. Bonds9

About 4-[(2,6-dichlorophenyl)methyl-methylsulfonylamino]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]benzamide

4-[(2,6-dichlorophenyl)methyl-methylsulfonylamino]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]benzamide (PubChem CID 46767764) has the molecular formula C28H31Cl2N3O3S and a molecular weight of 560.55 g/mol. Its IUPAC name is 4-[(2,6-dichlorophenyl)methyl-methylsulfonylamino]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]benzamide.

Molecular Properties

Compound Name4-[(2,6-dichlorophenyl)methyl-methylsulfonylamino]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]benzamide
PubChem CID46767764
Molecular FormulaC28H31Cl2N3O3S
Molecular Weight560.55 g/mol
Exact Mass559.15
IUPAC Name4-[(2,6-dichlorophenyl)methyl-methylsulfonylamino]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]benzamide
SMILESCS(=O)(=O)N(Cc1c(Cl)cccc1Cl)c1ccc(C(=O)NCc2ccc(CN3CCCCC3)cc2)cc1
InChIInChI=1S/C28H31Cl2N3O3S/c1-37(35,36)33(20-25-26(29)6-5-7-27(25)30)24-14-12-23(13-15-24)28(34)31-18-21-8-10-22(11-9-21)19-32-16-3-2-4-17-32/h5-15H,2-4,16-20H2,1H3,(H,31,34)
InChIKeyXBZUGGNJIFCNSW-UHFFFAOYSA-N
XLogP5.88
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.55
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(N-methylsulfonylanilino)methyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide
CID 46767156
4-[(2-fluorophenyl)methyl-methylsulfonylamino]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]benzamide
CID 46767762
4-[(2,6-dichlorophenyl)methyl-methylsulfonylamino]-N-[(4-methoxyphenyl)methyl]benzamide
CID 53282579
4-(piperidin-1-ylmethyl)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]benzamide
CID 24654968
2-(2-chloro-N-methylsulfonylanilino)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide
CID 46767585
N-[[4-(hydroxymethyl)phenyl]methyl]-4-(piperidin-1-ylmethyl)benzamide
CID 131952254
2-(N-methylsulfonyl-4-propan-2-ylanilino)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide
CID 46767085
N-[(2-chlorophenyl)methyl]-4-[(4-chlorophenyl)methyl-methylsulfonylamino]benzamide
CID 1210619
2-(N-methylsulfonyl-4-phenoxyanilino)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide
CID 46767610
4-[benzyl(methylsulfonyl)amino]-N-[(2-chlorophenyl)methyl]benzamide
CID 1295557
4-(piperidin-1-ylmethyl)-N-(pyridin-4-ylmethyl)benzamide
CID 17398321
3-piperidin-1-ylsulfonyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide
CID 26446820

Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-dichlorophenyl)methyl-methylsulfonylamino]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]benzamide?
The IUPAC name of 4-[(2,6-dichlorophenyl)methyl-methylsulfonylamino]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]benzamide (CID 46767764) is 4-[(2,6-dichlorophenyl)methyl-methylsulfonylamino]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]benzamide.
What is the SMILES notation for 4-[(2,6-dichlorophenyl)methyl-methylsulfonylamino]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]benzamide?
The canonical SMILES for 4-[(2,6-dichlorophenyl)methyl-methylsulfonylamino]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]benzamide is CS(=O)(=O)N(Cc1c(Cl)cccc1Cl)c1ccc(C(=O)NCc2ccc(CN3CCCCC3)cc2)cc1.
What is the InChIKey of 4-[(2,6-dichlorophenyl)methyl-methylsulfonylamino]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]benzamide?
The InChIKey is XBZUGGNJIFCNSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31Cl2N3O3S/c1-37(35,36)33(20-25-26(29)6-5-7-27(25)30)24-14-12-23(13-15-24)28(34)31-18-21-8-10-22(11-9-21)19-32-16-3-2-4-17-32/h5-15H,2-4,16-20H2,1H3,(H,31,34).
What are the key properties of 4-[(2,6-dichlorophenyl)methyl-methylsulfonylamino]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]benzamide?
4-[(2,6-dichlorophenyl)methyl-methylsulfonylamino]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]benzamide has a molecular weight of 560.55 g/mol, XLogP of 5.88, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-dichlorophenyl)methyl-methylsulfonylamino]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]benzamide is sourced from PubChem (CID 46767764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).