N-[4-[4-(3,5-dichlorophenyl)-4-hydroxypiperidin-1-yl]sulfonylphenyl]-2-[methyl(methylsulfonyl)amino]benzamide

C26H27Cl2N3O6S2 — CID 172830311

IUPACN-[4-[4-(3,5-dichlorophenyl)-4-hydroxypiperidin-1-yl]sulfonylphenyl]-2-[methyl(methylsulfonyl)amino]benzamide
SMILESCN(c1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CCC(O)(c3cc(Cl)cc(Cl)c3)CC2)cc1)S(C)(=O)=O
InChIInChI=1S/C26H27Cl2N3O6S2/c1-30(38(2,34)35)24-6-4-3-5-23(24)25(32)29-21-7-9-22(10-8-21)39(36,37)31-13-11-26(33,12-14-31)18-15-19(27)17-20(28)16-18/h3-10,15-17,33H,11-14H2,1-2H3,(H,29,32)
InChIKeyVKSSGPZRDZRIGD-UHFFFAOYSA-N
MW612.56 g/mol
LogP4.31
Rot. Bonds7

About N-[4-[4-(3,5-dichlorophenyl)-4-hydroxypiperidin-1-yl]sulfonylphenyl]-2-[methyl(methylsulfonyl)amino]benzamide

N-[4-[4-(3,5-dichlorophenyl)-4-hydroxypiperidin-1-yl]sulfonylphenyl]-2-[methyl(methylsulfonyl)amino]benzamide (PubChem CID 172830311) has the molecular formula C26H27Cl2N3O6S2 and a molecular weight of 612.56 g/mol. Its IUPAC name is N-[4-[4-(3,5-dichlorophenyl)-4-hydroxypiperidin-1-yl]sulfonylphenyl]-2-[methyl(methylsulfonyl)amino]benzamide.

Molecular Properties

Compound NameN-[4-[4-(3,5-dichlorophenyl)-4-hydroxypiperidin-1-yl]sulfonylphenyl]-2-[methyl(methylsulfonyl)amino]benzamide
PubChem CID172830311
Molecular FormulaC26H27Cl2N3O6S2
Molecular Weight612.56 g/mol
Exact Mass611.07
IUPAC NameN-[4-[4-(3,5-dichlorophenyl)-4-hydroxypiperidin-1-yl]sulfonylphenyl]-2-[methyl(methylsulfonyl)amino]benzamide
SMILESCN(c1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CCC(O)(c3cc(Cl)cc(Cl)c3)CC2)cc1)S(C)(=O)=O
InChIInChI=1S/C26H27Cl2N3O6S2/c1-30(38(2,34)35)24-6-4-3-5-23(24)25(32)29-21-7-9-22(10-8-21)39(36,37)31-13-11-26(33,12-14-31)18-15-19(27)17-20(28)16-18/h3-10,15-17,33H,11-14H2,1-2H3,(H,29,32)
InChIKeyVKSSGPZRDZRIGD-UHFFFAOYSA-N
XLogP4.31
TPSA124.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.56
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[methyl(methylsulfonyl)amino]benzamide
CID 1007928
N-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]sulfonylphenyl]-2-[methyl(methylsulfonyl)amino]benzamide
CID 172831988
N-[4-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]sulfonylphenyl]-2-[methyl(methylsulfonyl)amino]benzamide
CID 172857480
N-[4-[4-[3,5-dichloro-4-(2-trimethylsilylethoxymethoxy)phenyl]piperazin-1-yl]sulfonylphenyl]-2-[methyl(methylsulfonyl)amino]benzamide
CID 172800538
5-(3-aminoprop-1-ynyl)-N-[4-[4-(3,5-dichlorophenyl)piperazin-1-yl]sulfonylphenyl]-2-[methyl(methylsulfonyl)amino]benzamide
CID 172726293
1-N-[2-(2-aminoethylamino)ethyl]-3-N-[4-[4-(3,5-dichlorophenyl)piperazin-1-yl]sulfonylphenyl]-4-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide;bis(2,2,2-trifluoroacetic acid)
CID 175806909
2,5-dichloro-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 3387472
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-methylbenzamide
CID 1010223
N-[4-(azepan-1-ylsulfonyl)phenyl]-2,4-dichlorobenzamide
CID 1010211
tert-butyl N-[2-[2-[[3-[[4-[4-(3,5-dichlorophenyl)piperazin-1-yl]sulfonylphenyl]carbamoyl]-4-[methyl(methylsulfonyl)amino]phenyl]methylamino]-2-oxoethoxy]ethyl]carbamate
CID 172748339
2-bromo-N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]benzamide
CID 1186574
2-chloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]benzamide
CID 1087744

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(3,5-dichlorophenyl)-4-hydroxypiperidin-1-yl]sulfonylphenyl]-2-[methyl(methylsulfonyl)amino]benzamide?
The IUPAC name of N-[4-[4-(3,5-dichlorophenyl)-4-hydroxypiperidin-1-yl]sulfonylphenyl]-2-[methyl(methylsulfonyl)amino]benzamide (CID 172830311) is N-[4-[4-(3,5-dichlorophenyl)-4-hydroxypiperidin-1-yl]sulfonylphenyl]-2-[methyl(methylsulfonyl)amino]benzamide.
What is the SMILES notation for N-[4-[4-(3,5-dichlorophenyl)-4-hydroxypiperidin-1-yl]sulfonylphenyl]-2-[methyl(methylsulfonyl)amino]benzamide?
The canonical SMILES for N-[4-[4-(3,5-dichlorophenyl)-4-hydroxypiperidin-1-yl]sulfonylphenyl]-2-[methyl(methylsulfonyl)amino]benzamide is CN(c1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CCC(O)(c3cc(Cl)cc(Cl)c3)CC2)cc1)S(C)(=O)=O.
What is the InChIKey of N-[4-[4-(3,5-dichlorophenyl)-4-hydroxypiperidin-1-yl]sulfonylphenyl]-2-[methyl(methylsulfonyl)amino]benzamide?
The InChIKey is VKSSGPZRDZRIGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27Cl2N3O6S2/c1-30(38(2,34)35)24-6-4-3-5-23(24)25(32)29-21-7-9-22(10-8-21)39(36,37)31-13-11-26(33,12-14-31)18-15-19(27)17-20(28)16-18/h3-10,15-17,33H,11-14H2,1-2H3,(H,29,32).
What are the key properties of N-[4-[4-(3,5-dichlorophenyl)-4-hydroxypiperidin-1-yl]sulfonylphenyl]-2-[methyl(methylsulfonyl)amino]benzamide?
N-[4-[4-(3,5-dichlorophenyl)-4-hydroxypiperidin-1-yl]sulfonylphenyl]-2-[methyl(methylsulfonyl)amino]benzamide has a molecular weight of 612.56 g/mol, XLogP of 4.31, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(3,5-dichlorophenyl)-4-hydroxypiperidin-1-yl]sulfonylphenyl]-2-[methyl(methylsulfonyl)amino]benzamide is sourced from PubChem (CID 172830311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).