4-cyano-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide

C16H20F3N3O3S — CID 120896081

IUPAC4-cyano-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESCOCC1(CNS(=O)(=O)c2ccc(C#N)c(C(F)(F)F)c2)CCNCC1
InChIInChI=1S/C16H20F3N3O3S/c1-25-11-15(4-6-21-7-5-15)10-22-26(23,24)13-3-2-12(9-20)14(8-13)16(17,18)19/h2-3,8,21-22H,4-7,10-11H2,1H3
InChIKeyVZSUWVMWIDHGSZ-UHFFFAOYSA-N
MW391.42 g/mol
LogP1.87
Rot. Bonds6

About 4-cyano-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide

4-cyano-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 120896081) has the molecular formula C16H20F3N3O3S and a molecular weight of 391.42 g/mol. Its IUPAC name is 4-cyano-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-cyano-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID120896081
Molecular FormulaC16H20F3N3O3S
Molecular Weight391.42 g/mol
Exact Mass391.12
IUPAC Name4-cyano-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESCOCC1(CNS(=O)(=O)c2ccc(C#N)c(C(F)(F)F)c2)CCNCC1
InChIInChI=1S/C16H20F3N3O3S/c1-25-11-15(4-6-21-7-5-15)10-22-26(23,24)13-3-2-12(9-20)14(8-13)16(17,18)19/h2-3,8,21-22H,4-7,10-11H2,1H3
InChIKeyVZSUWVMWIDHGSZ-UHFFFAOYSA-N
XLogP1.87
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3,4-dimethoxy-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]benzenesulfonamide
CID 120896903
N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-4-methylsulfonylbenzenesulfonamide
CID 120896801
3-fluoro-4-methoxy-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]benzenesulfonamide;hydrochloride
CID 120896550
3,5-difluoro-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]benzenesulfonamide
CID 120896329
N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 120896939
3-methoxy-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-4-nitrobenzenesulfonamide
CID 120896521
4-fluoro-N-[(4-methylpiperidin-4-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 120720362
N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-4-phenylbenzenesulfonamide;hydrochloride
CID 120896472
N-[5-[[4-(methoxymethyl)piperidin-4-yl]methylsulfamoyl]-2-methylphenyl]acetamide
CID 120896043
4-methoxy-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-3-nitrobenzenesulfonamide;hydrochloride
CID 120896890
N-(2-amino-2-methylpropyl)-4-cyano-3-(trifluoromethyl)benzenesulfonamide
CID 119988446
4-methyl-N-[(4-methylpiperidin-4-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 120719842

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 4-cyano-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide (CID 120896081) is 4-cyano-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 4-cyano-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 4-cyano-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide is COCC1(CNS(=O)(=O)c2ccc(C#N)c(C(F)(F)F)c2)CCNCC1.
What is the InChIKey of 4-cyano-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is VZSUWVMWIDHGSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3N3O3S/c1-25-11-15(4-6-21-7-5-15)10-22-26(23,24)13-3-2-12(9-20)14(8-13)16(17,18)19/h2-3,8,21-22H,4-7,10-11H2,1H3.
What are the key properties of 4-cyano-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide?
4-cyano-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 391.42 g/mol, XLogP of 1.87, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 120896081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).