5-(benzenesulfonyl)-N-[1-[4-(dimethylamino)benzoyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide

C27H28F3N3O5S2 — CID 46229337

IUPAC5-(benzenesulfonyl)-N-[1-[4-(dimethylamino)benzoyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide
SMILESCN(C)c1ccc(C(=O)N2CCC(NS(=O)(=O)c3cc(S(=O)(=O)c4ccccc4)ccc3C(F)(F)F)CC2)cc1
InChIInChI=1S/C27H28F3N3O5S2/c1-32(2)21-10-8-19(9-11-21)26(34)33-16-14-20(15-17-33)31-40(37,38)25-18-23(12-13-24(25)27(28,29)30)39(35,36)22-6-4-3-5-7-22/h3-13,18,20,31H,14-17H2,1-2H3
InChIKeySSUGDKOLNYAHSD-UHFFFAOYSA-N
MW595.67 g/mol
LogP4.19
Rot. Bonds7

About 5-(benzenesulfonyl)-N-[1-[4-(dimethylamino)benzoyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide

5-(benzenesulfonyl)-N-[1-[4-(dimethylamino)benzoyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide (PubChem CID 46229337) has the molecular formula C27H28F3N3O5S2 and a molecular weight of 595.67 g/mol. Its IUPAC name is 5-(benzenesulfonyl)-N-[1-[4-(dimethylamino)benzoyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name5-(benzenesulfonyl)-N-[1-[4-(dimethylamino)benzoyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide
PubChem CID46229337
Molecular FormulaC27H28F3N3O5S2
Molecular Weight595.67 g/mol
Exact Mass595.14
IUPAC Name5-(benzenesulfonyl)-N-[1-[4-(dimethylamino)benzoyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide
SMILESCN(C)c1ccc(C(=O)N2CCC(NS(=O)(=O)c3cc(S(=O)(=O)c4ccccc4)ccc3C(F)(F)F)CC2)cc1
InChIInChI=1S/C27H28F3N3O5S2/c1-32(2)21-10-8-19(9-11-21)26(34)33-16-14-20(15-17-33)31-40(37,38)25-18-23(12-13-24(25)27(28,29)30)39(35,36)22-6-4-3-5-7-22/h3-13,18,20,31H,14-17H2,1-2H3
InChIKeySSUGDKOLNYAHSD-UHFFFAOYSA-N
XLogP4.19
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.67
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1-benzylpiperidin-4-yl)-4-[ethyl(phenyl)sulfamoyl]benzamide
CID 4783068
4-fluoro-N-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]benzenesulfonamide
CID 10128550
4-ethyl-N-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]benzenesulfonamide
CID 10174813
N-[1-(1-Benzoyl-L-prolyl)piperidin-4-yl]-5-(phenylsulfonyl)-2-(trifluoromethyl)benzenesulfonamide
CID 25185743
N-(1-{1-[4-(Dimethylamino)benzoyl]-L-prolyl}piperidin-4-yl)-5-(phenylsulfonyl)-2-(trifluoromethyl)benzenesulfonamide
CID 25185744
5-(Phenylsulfonyl)-2-(trifluoromethyl)-N-{1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl}benzenesulfonamide
CID 46229336
4-[4-({[5-(Phenylsulfonyl)-2-(trifluoromethyl)phenyl]-sulfonyl}amino)piperidin-1-yl]benzoic acid
CID 46229577
N-(1-Benzoylpiperidin-4-yl)-5-(phenylsulfonyl)-2-trifluoromethyl)benzenesulfonamide
CID 46229726
N-(3-((difluoromethyl)sulfonyl)phenyl)-4-(piperidin-1-ylsulfonyl)benzamide
CID 1257857
N-{2-[(3-methylbenzyl)thio]ethyl}-4-[methyl(phenylsulfonyl)amino]benzamide
CID 2288692
4-(difluoromethylsulfonyl)-N-(3-piperidin-1-ylsulfonylphenyl)benzamide
CID 4833922
3,4-difluoro-N-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]benzenesulfonamide
CID 9984718

Frequently Asked Questions

What is the IUPAC name of 5-(benzenesulfonyl)-N-[1-[4-(dimethylamino)benzoyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 5-(benzenesulfonyl)-N-[1-[4-(dimethylamino)benzoyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide (CID 46229337) is 5-(benzenesulfonyl)-N-[1-[4-(dimethylamino)benzoyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 5-(benzenesulfonyl)-N-[1-[4-(dimethylamino)benzoyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 5-(benzenesulfonyl)-N-[1-[4-(dimethylamino)benzoyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide is CN(C)c1ccc(C(=O)N2CCC(NS(=O)(=O)c3cc(S(=O)(=O)c4ccccc4)ccc3C(F)(F)F)CC2)cc1.
What is the InChIKey of 5-(benzenesulfonyl)-N-[1-[4-(dimethylamino)benzoyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide?
The InChIKey is SSUGDKOLNYAHSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N3O5S2/c1-32(2)21-10-8-19(9-11-21)26(34)33-16-14-20(15-17-33)31-40(37,38)25-18-23(12-13-24(25)27(28,29)30)39(35,36)22-6-4-3-5-7-22/h3-13,18,20,31H,14-17H2,1-2H3.
What are the key properties of 5-(benzenesulfonyl)-N-[1-[4-(dimethylamino)benzoyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide?
5-(benzenesulfonyl)-N-[1-[4-(dimethylamino)benzoyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide has a molecular weight of 595.67 g/mol, XLogP of 4.19, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzenesulfonyl)-N-[1-[4-(dimethylamino)benzoyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 46229337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).