N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-methyl-N-(4-methylphenyl)benzenesulfonamide

C26H29FN2O2S — CID 42853466

IUPACN-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-methyl-N-(4-methylphenyl)benzenesulfonamide
SMILESCc1ccc(N(C2CCN(Cc3ccc(F)cc3)CC2)S(=O)(=O)c2cccc(C)c2)cc1
InChIInChI=1S/C26H29FN2O2S/c1-20-6-12-24(13-7-20)29(32(30,31)26-5-3-4-21(2)18-26)25-14-16-28(17-15-25)19-22-8-10-23(27)11-9-22/h3-13,18,25H,14-17,19H2,1-2H3
InChIKeyDITPUFMZYJTUNR-UHFFFAOYSA-N
MW452.60 g/mol
LogP5.30
Rot. Bonds6

About N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-methyl-N-(4-methylphenyl)benzenesulfonamide

N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-methyl-N-(4-methylphenyl)benzenesulfonamide (PubChem CID 42853466) has the molecular formula C26H29FN2O2S and a molecular weight of 452.60 g/mol. Its IUPAC name is N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-methyl-N-(4-methylphenyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-methyl-N-(4-methylphenyl)benzenesulfonamide
PubChem CID42853466
Molecular FormulaC26H29FN2O2S
Molecular Weight452.60 g/mol
Exact Mass452.19
IUPAC NameN-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-methyl-N-(4-methylphenyl)benzenesulfonamide
SMILESCc1ccc(N(C2CCN(Cc3ccc(F)cc3)CC2)S(=O)(=O)c2cccc(C)c2)cc1
InChIInChI=1S/C26H29FN2O2S/c1-20-6-12-24(13-7-20)29(32(30,31)26-5-3-4-21(2)18-26)25-14-16-28(17-15-25)19-22-8-10-23(27)11-9-22/h3-13,18,25H,14-17,19H2,1-2H3
InChIKeyDITPUFMZYJTUNR-UHFFFAOYSA-N
XLogP5.30
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.60
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-N-(4-methylphenyl)-N-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]benzenesulfonamide
CID 46055270
3-methyl-N-(4-methylphenyl)-N-[1-[(4-propan-2-ylphenyl)methyl]piperidin-4-yl]benzenesulfonamide
CID 46055277
N-(4-fluorophenyl)-3-methyl-N-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]benzenesulfonamide
CID 46055379
N-(4-fluorophenyl)-4-methyl-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]benzenesulfonamide
CID 46055362
N-(4-fluorophenyl)-2-methyl-N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]benzenesulfonamide
CID 46048468
N-[1-[(2,4-difluorophenyl)methyl]piperidin-4-yl]-4-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 46052106
N-[1-[(2,3-dimethoxyphenyl)methyl]piperidin-4-yl]-4-fluoro-N-(4-methylphenyl)benzenesulfonamide
CID 46055255
N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-4-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 46048365
N-(4-methylphenyl)-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]benzenesulfonamide
CID 46055393
4-chloro-N-(4-fluorophenyl)-N-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]benzenesulfonamide
CID 46048430
4-chloro-N-[1-[(3,5-dimethoxyphenyl)methyl]piperidin-4-yl]-N-(4-fluorophenyl)benzenesulfonamide
CID 46048435
N-(1-benzylpiperidin-4-yl)-4-methoxy-N-(3-methylphenyl)benzenesulfonamide
CID 10138825

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-methyl-N-(4-methylphenyl)benzenesulfonamide?
The IUPAC name of N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-methyl-N-(4-methylphenyl)benzenesulfonamide (CID 42853466) is N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-methyl-N-(4-methylphenyl)benzenesulfonamide.
What is the SMILES notation for N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-methyl-N-(4-methylphenyl)benzenesulfonamide?
The canonical SMILES for N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-methyl-N-(4-methylphenyl)benzenesulfonamide is Cc1ccc(N(C2CCN(Cc3ccc(F)cc3)CC2)S(=O)(=O)c2cccc(C)c2)cc1.
What is the InChIKey of N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-methyl-N-(4-methylphenyl)benzenesulfonamide?
The InChIKey is DITPUFMZYJTUNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN2O2S/c1-20-6-12-24(13-7-20)29(32(30,31)26-5-3-4-21(2)18-26)25-14-16-28(17-15-25)19-22-8-10-23(27)11-9-22/h3-13,18,25H,14-17,19H2,1-2H3.
What are the key properties of N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-methyl-N-(4-methylphenyl)benzenesulfonamide?
N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-methyl-N-(4-methylphenyl)benzenesulfonamide has a molecular weight of 452.60 g/mol, XLogP of 5.30, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-methyl-N-(4-methylphenyl)benzenesulfonamide is sourced from PubChem (CID 42853466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).