N-(3,4-dimethylphenyl)-4-[1-(4-piperidin-1-ylpiperidin-1-yl)ethyl]benzenesulfonamide

C26H37N3O2S — CID 44525841

IUPACN-(3,4-dimethylphenyl)-4-[1-(4-piperidin-1-ylpiperidin-1-yl)ethyl]benzenesulfonamide
SMILESCC1=C(C=C(C=C1)NS(=O)(=O)C2=CC=C(C=C2)C(C)N3CCC(CC3)N4CCCCC4)C
InChIInChI=1S/C26H37N3O2S/c1-20-7-10-24(19-21(20)2)27-32(30,31)26-11-8-23(9-12-26)22(3)28-17-13-25(14-18-28)29-15-5-4-6-16-29/h7-12,19,22,25,27H,4-6,13-18H2,1-3H3
InChIKeyUEKSMIATYWACFP-UHFFFAOYSA-N
MW455.70 g/mol
LogP4.80
Rot. Bonds6

About N-(3,4-dimethylphenyl)-4-[1-(4-piperidin-1-ylpiperidin-1-yl)ethyl]benzenesulfonamide

N-(3,4-dimethylphenyl)-4-[1-(4-piperidin-1-ylpiperidin-1-yl)ethyl]benzenesulfonamide (PubChem CID 44525841) has the molecular formula C26H37N3O2S and a molecular weight of 455.70 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-4-[1-(4-piperidin-1-ylpiperidin-1-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-4-[1-(4-piperidin-1-ylpiperidin-1-yl)ethyl]benzenesulfonamide
PubChem CID44525841
Molecular FormulaC26H37N3O2S
Molecular Weight455.70 g/mol
Exact Mass455.26
IUPAC NameN-(3,4-dimethylphenyl)-4-[1-(4-piperidin-1-ylpiperidin-1-yl)ethyl]benzenesulfonamide
SMILESCC1=C(C=C(C=C1)NS(=O)(=O)C2=CC=C(C=C2)C(C)N3CCC(CC3)N4CCCCC4)C
InChIInChI=1S/C26H37N3O2S/c1-20-7-10-24(19-21(20)2)27-32(30,31)26-11-8-23(9-12-26)22(3)28-17-13-25(14-18-28)29-15-5-4-6-16-29/h7-12,19,22,25,27H,4-6,13-18H2,1-3H3
InChIKeyUEKSMIATYWACFP-UHFFFAOYSA-N
XLogP4.80
TPSA61.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity672

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.70
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-[[4-(Dimethylamino)phenyl]methylamino]ethyl]benzenesulfonamide
CID 4723880
4-butyl-N-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)benzenesulfonamide
CID 9863611
N-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)benzenesulfonamide
CID 10286330
4-butyl-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)benzenesulfonamide
CID 11163741
4-[[(8aR,12aS,13aS)-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-12-yl]sulfonyl]aniline
CID 14307746
N-(1-benzylidene-3-(2-(dimethylamino)ethyl)-2-methyl-1H-inden-5-yl)naphthalene-2-sulfonamide
CID 16718826
4-Butyl-N-(2,3-dihydro-1H-isoindol-5-yl)benzene-1-sulfonamide
CID 44425698
4-Butyl-N-(2-methyl-2,3-dihydro-1H-isoindol-5-yl)benzene-1-sulfonamide
CID 44425699
4-butyl-N-(3-methyl-2,3,4,5-tetrahydro-1H-benzo[d]azepin-7-yl)benzenesulfonamide
CID 44425701
N-(3-(2-(dimethylamino)ethyl)phenyl)benzenesulfonamide
CID 11849745
N-{2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]cyclohexyl}benzenesulfonamide
CID 23604936
R-(+)-5-benzenesulfonamido-2-(dimethylamino)tetralin
CID 24777061

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-4-[1-(4-piperidin-1-ylpiperidin-1-yl)ethyl]benzenesulfonamide?
The IUPAC name of N-(3,4-dimethylphenyl)-4-[1-(4-piperidin-1-ylpiperidin-1-yl)ethyl]benzenesulfonamide (CID 44525841) is N-(3,4-dimethylphenyl)-4-[1-(4-piperidin-1-ylpiperidin-1-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-4-[1-(4-piperidin-1-ylpiperidin-1-yl)ethyl]benzenesulfonamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-4-[1-(4-piperidin-1-ylpiperidin-1-yl)ethyl]benzenesulfonamide is CC1=C(C=C(C=C1)NS(=O)(=O)C2=CC=C(C=C2)C(C)N3CCC(CC3)N4CCCCC4)C.
What is the InChIKey of N-(3,4-dimethylphenyl)-4-[1-(4-piperidin-1-ylpiperidin-1-yl)ethyl]benzenesulfonamide?
The InChIKey is UEKSMIATYWACFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3O2S/c1-20-7-10-24(19-21(20)2)27-32(30,31)26-11-8-23(9-12-26)22(3)28-17-13-25(14-18-28)29-15-5-4-6-16-29/h7-12,19,22,25,27H,4-6,13-18H2,1-3H3.
What are the key properties of N-(3,4-dimethylphenyl)-4-[1-(4-piperidin-1-ylpiperidin-1-yl)ethyl]benzenesulfonamide?
N-(3,4-dimethylphenyl)-4-[1-(4-piperidin-1-ylpiperidin-1-yl)ethyl]benzenesulfonamide has a molecular weight of 455.70 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-4-[1-(4-piperidin-1-ylpiperidin-1-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 44525841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).