N-benzyl-2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-N-methylacetamide

C29H32Cl2N2O4S — CID 110080496

IUPACN-benzyl-2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-N-methylacetamide
SMILESCc1cc(OCC2(CC(=O)N(C)Cc3ccccc3)CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)ccc1Cl
InChIInChI=1S/C29H32Cl2N2O4S/c1-22-18-25(10-13-27(22)31)37-21-29(19-28(34)32(2)20-23-6-4-3-5-7-23)14-16-33(17-15-29)38(35,36)26-11-8-24(30)9-12-26/h3-13,18H,14-17,19-21H2,1-2H3
InChIKeyMUDXCBPGJYXVAD-UHFFFAOYSA-N
MW575.56 g/mol
LogP6.20
Rot. Bonds9

About N-benzyl-2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-N-methylacetamide

N-benzyl-2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-N-methylacetamide (PubChem CID 110080496) has the molecular formula C29H32Cl2N2O4S and a molecular weight of 575.56 g/mol. Its IUPAC name is N-benzyl-2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-benzyl-2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-N-methylacetamide
PubChem CID110080496
Molecular FormulaC29H32Cl2N2O4S
Molecular Weight575.56 g/mol
Exact Mass574.15
IUPAC NameN-benzyl-2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-N-methylacetamide
SMILESCc1cc(OCC2(CC(=O)N(C)Cc3ccccc3)CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)ccc1Cl
InChIInChI=1S/C29H32Cl2N2O4S/c1-22-18-25(10-13-27(22)31)37-21-29(19-28(34)32(2)20-23-6-4-3-5-7-23)14-16-33(17-15-29)38(35,36)26-11-8-24(30)9-12-26/h3-13,18H,14-17,19-21H2,1-2H3
InChIKeyMUDXCBPGJYXVAD-UHFFFAOYSA-N
XLogP6.20
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.56
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(3,5-difluorophenyl)sulfonylpiperidin-4-yl]-N-methylacetamide
CID 110080501
N-benzyl-2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-[1-(2-fluorophenyl)cyclopentanecarbonyl]piperidin-4-yl]-N-methylacetamide
CID 110080483
N-benzyl-2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(3-fluorobenzoyl)piperidin-4-yl]-N-methylacetamide
CID 110080477
N-benzyl-2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]-N-methylacetamide
CID 110080490
N-benzyl-2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-(3,4-difluorophenyl)sulfonylpiperidin-3-yl]-N-methylacetamide
CID 124969636
N-benzyl-2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(3-cyclopentylpropanoyl)piperidin-4-yl]-N-methylacetamide
CID 110080471
N-benzyl-2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-(2,5-dichlorophenyl)sulfonylpiperidin-3-yl]-N-methylacetamide
CID 124965551
N-benzyl-2-[3-[(4-chlorophenoxy)methyl]-1-(2-methylphenyl)sulfonylpiperidin-3-yl]-N-methylacetamide
CID 110080965
2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]acetamide
CID 110080806
N-benzyl-2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-(3-fluorophenyl)sulfonylpiperidin-3-yl]-N-methylacetamide
CID 124981344
N-benzyl-2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-(3-methoxyphenyl)sulfonylpiperidin-3-yl]-N-methylacetamide
CID 124963710
N-benzyl-2-[3-[(4-chlorophenoxy)methyl]-1-[(3,4-dichlorophenyl)methylsulfonyl]piperidin-3-yl]-N-methylacetamide
CID 110080971

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-N-methylacetamide?
The IUPAC name of N-benzyl-2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-N-methylacetamide (CID 110080496) is N-benzyl-2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-N-methylacetamide.
What is the SMILES notation for N-benzyl-2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-N-methylacetamide?
The canonical SMILES for N-benzyl-2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-N-methylacetamide is Cc1cc(OCC2(CC(=O)N(C)Cc3ccccc3)CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)ccc1Cl.
What is the InChIKey of N-benzyl-2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-N-methylacetamide?
The InChIKey is MUDXCBPGJYXVAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32Cl2N2O4S/c1-22-18-25(10-13-27(22)31)37-21-29(19-28(34)32(2)20-23-6-4-3-5-7-23)14-16-33(17-15-29)38(35,36)26-11-8-24(30)9-12-26/h3-13,18H,14-17,19-21H2,1-2H3.
What are the key properties of N-benzyl-2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-N-methylacetamide?
N-benzyl-2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-N-methylacetamide has a molecular weight of 575.56 g/mol, XLogP of 6.20, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-N-methylacetamide is sourced from PubChem (CID 110080496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).