N-[3-[1-[[3-chloro-4-(4-chlorophenyl)sulfonylphenyl]methyl]piperidin-4-yl]-4-methylphenyl]-2-methylpropanamide

C29H32Cl2N2O3S — CID 69116066

IUPACN-[3-[1-[[3-chloro-4-(4-chlorophenyl)sulfonylphenyl]methyl]piperidin-4-yl]-4-methylphenyl]-2-methylpropanamide
SMILESCc1ccc(NC(=O)C(C)C)cc1C1CCN(Cc2ccc(S(=O)(=O)c3ccc(Cl)cc3)c(Cl)c2)CC1
InChIInChI=1S/C29H32Cl2N2O3S/c1-19(2)29(34)32-24-8-4-20(3)26(17-24)22-12-14-33(15-13-22)18-21-5-11-28(27(31)16-21)37(35,36)25-9-6-23(30)7-10-25/h4-11,16-17,19,22H,12-15,18H2,1-3H3,(H,32,34)
InChIKeyKPHMCLDFHADTCV-UHFFFAOYSA-N
MW559.56 g/mol
LogP7.11
Rot. Bonds7

About N-[3-[1-[[3-chloro-4-(4-chlorophenyl)sulfonylphenyl]methyl]piperidin-4-yl]-4-methylphenyl]-2-methylpropanamide

N-[3-[1-[[3-chloro-4-(4-chlorophenyl)sulfonylphenyl]methyl]piperidin-4-yl]-4-methylphenyl]-2-methylpropanamide (PubChem CID 69116066) has the molecular formula C29H32Cl2N2O3S and a molecular weight of 559.56 g/mol. Its IUPAC name is N-[3-[1-[[3-chloro-4-(4-chlorophenyl)sulfonylphenyl]methyl]piperidin-4-yl]-4-methylphenyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[3-[1-[[3-chloro-4-(4-chlorophenyl)sulfonylphenyl]methyl]piperidin-4-yl]-4-methylphenyl]-2-methylpropanamide
PubChem CID69116066
Molecular FormulaC29H32Cl2N2O3S
Molecular Weight559.56 g/mol
Exact Mass558.15
IUPAC NameN-[3-[1-[[3-chloro-4-(4-chlorophenyl)sulfonylphenyl]methyl]piperidin-4-yl]-4-methylphenyl]-2-methylpropanamide
SMILESCc1ccc(NC(=O)C(C)C)cc1C1CCN(Cc2ccc(S(=O)(=O)c3ccc(Cl)cc3)c(Cl)c2)CC1
InChIInChI=1S/C29H32Cl2N2O3S/c1-19(2)29(34)32-24-8-4-20(3)26(17-24)22-12-14-33(15-13-22)18-21-5-11-28(27(31)16-21)37(35,36)25-9-6-23(30)7-10-25/h4-11,16-17,19,22H,12-15,18H2,1-3H3,(H,32,34)
InChIKeyKPHMCLDFHADTCV-UHFFFAOYSA-N
XLogP7.11
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.56
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-N-[4-methyl-3-[1-[(4-pyridin-2-ylsulfanylphenyl)methyl]piperidin-4-yl]phenyl]propanamide
CID 11712292
methyl N-[3-[1-[(4-ethylsulfonylphenyl)methyl]piperidin-4-yl]-4-methylphenyl]carbamate
CID 24753167
(2S)-N-[3-[1-[[4-(4-chlorophenyl)sulfanylphenyl]methyl]piperidin-4-yl]-4-methylphenyl]piperidine-2-carboxamide
CID 11685202
2-methyl-N-[4-methyl-3-[1-[2-(4-phenylsulfanylphenyl)ethyl]piperidin-4-yl]phenyl]propanamide
CID 69404862
N-[3-[1-[3-[[2,2-bis(4-chlorophenyl)acetyl]amino]propyl]piperidin-4-yl]-4-methylphenyl]-2-methylpropanamide;N-[5-[1-[3-[[2,2-bis(4-fluorophenyl)acetyl]amino]propyl]piperidin-4-yl]-2,4-difluorophenyl]-2-methylpropanamide;N-[3-[1-[3-[[2,2-bis(4-fluorophenyl)acetyl]amino]propyl]piperidin-4-yl]-4-fluorophenyl]-2-methylpropanamide
CID 158942124
N-[3-[1-[1-[4-(2,4-dichlorophenoxy)phenyl]ethyl]piperidin-4-yl]-4-methylphenyl]-2-methylpropanamide
CID 25063028
2-methyl-N-[4-(piperidin-1-ylmethyl)phenyl]propanamide
CID 935195
N-[2,4-difluoro-5-[1-[(4-methylphenyl)methyl]piperidin-4-yl]phenyl]-2-methylpropanamide;2-methylpropane
CID 143552380
N-(3-chloro-4-methylphenyl)-4-[(4-chlorophenyl)methyl]piperazine-1-carboxamide
CID 113107888
1-methyl-N-[4-methyl-3-[1-[[4-(2,4,5-trifluorophenoxy)phenyl]methyl]piperidin-4-yl]phenyl]piperidine-4-carboxamide
CID 140502338
N-[4-[(4-chlorophenyl)sulfamoyl]phenyl]-1-[(4-methylphenyl)methyl]piperidine-4-carboxamide
CID 45021390
2-(4-chlorophenyl)-2-methyl-N-[3-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]propyl]propanamide
CID 10458014

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[[3-chloro-4-(4-chlorophenyl)sulfonylphenyl]methyl]piperidin-4-yl]-4-methylphenyl]-2-methylpropanamide?
The IUPAC name of N-[3-[1-[[3-chloro-4-(4-chlorophenyl)sulfonylphenyl]methyl]piperidin-4-yl]-4-methylphenyl]-2-methylpropanamide (CID 69116066) is N-[3-[1-[[3-chloro-4-(4-chlorophenyl)sulfonylphenyl]methyl]piperidin-4-yl]-4-methylphenyl]-2-methylpropanamide.
What is the SMILES notation for N-[3-[1-[[3-chloro-4-(4-chlorophenyl)sulfonylphenyl]methyl]piperidin-4-yl]-4-methylphenyl]-2-methylpropanamide?
The canonical SMILES for N-[3-[1-[[3-chloro-4-(4-chlorophenyl)sulfonylphenyl]methyl]piperidin-4-yl]-4-methylphenyl]-2-methylpropanamide is Cc1ccc(NC(=O)C(C)C)cc1C1CCN(Cc2ccc(S(=O)(=O)c3ccc(Cl)cc3)c(Cl)c2)CC1.
What is the InChIKey of N-[3-[1-[[3-chloro-4-(4-chlorophenyl)sulfonylphenyl]methyl]piperidin-4-yl]-4-methylphenyl]-2-methylpropanamide?
The InChIKey is KPHMCLDFHADTCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32Cl2N2O3S/c1-19(2)29(34)32-24-8-4-20(3)26(17-24)22-12-14-33(15-13-22)18-21-5-11-28(27(31)16-21)37(35,36)25-9-6-23(30)7-10-25/h4-11,16-17,19,22H,12-15,18H2,1-3H3,(H,32,34).
What are the key properties of N-[3-[1-[[3-chloro-4-(4-chlorophenyl)sulfonylphenyl]methyl]piperidin-4-yl]-4-methylphenyl]-2-methylpropanamide?
N-[3-[1-[[3-chloro-4-(4-chlorophenyl)sulfonylphenyl]methyl]piperidin-4-yl]-4-methylphenyl]-2-methylpropanamide has a molecular weight of 559.56 g/mol, XLogP of 7.11, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[[3-chloro-4-(4-chlorophenyl)sulfonylphenyl]methyl]piperidin-4-yl]-4-methylphenyl]-2-methylpropanamide is sourced from PubChem (CID 69116066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).