4-tert-butyl-N-[1-(2-cyanoacetyl)piperidin-4-yl]benzenesulfonamide

C18H25N3O3S — CID 108563235

IUPAC4-tert-butyl-N-[1-(2-cyanoacetyl)piperidin-4-yl]benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)NC2CCN(C(=O)CC#N)CC2)cc1
InChIInChI=1S/C18H25N3O3S/c1-18(2,3)14-4-6-16(7-5-14)25(23,24)20-15-9-12-21(13-10-15)17(22)8-11-19/h4-7,15,20H,8-10,12-13H2,1-3H3
InChIKeyYRRIADLHJNEYFK-UHFFFAOYSA-N
MW363.48 g/mol
LogP2.17
Rot. Bonds4

About 4-tert-butyl-N-[1-(2-cyanoacetyl)piperidin-4-yl]benzenesulfonamide

4-tert-butyl-N-[1-(2-cyanoacetyl)piperidin-4-yl]benzenesulfonamide (PubChem CID 108563235) has the molecular formula C18H25N3O3S and a molecular weight of 363.48 g/mol. Its IUPAC name is 4-tert-butyl-N-[1-(2-cyanoacetyl)piperidin-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[1-(2-cyanoacetyl)piperidin-4-yl]benzenesulfonamide
PubChem CID108563235
Molecular FormulaC18H25N3O3S
Molecular Weight363.48 g/mol
Exact Mass363.16
IUPAC Name4-tert-butyl-N-[1-(2-cyanoacetyl)piperidin-4-yl]benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)NC2CCN(C(=O)CC#N)CC2)cc1
InChIInChI=1S/C18H25N3O3S/c1-18(2,3)14-4-6-16(7-5-14)25(23,24)20-15-9-12-21(13-10-15)17(22)8-11-19/h4-7,15,20H,8-10,12-13H2,1-3H3
InChIKeyYRRIADLHJNEYFK-UHFFFAOYSA-N
XLogP2.17
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.48
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-tert-butyl-N-[1-(3-phenylpropanoyl)piperidin-4-yl]benzenesulfonamide
CID 108566073
N-[1-(4-tert-butylbenzoyl)piperidin-4-yl]-4-ethylbenzenesulfonamide
CID 108565613
4-tert-butyl-N-[1-(2-hydroxybenzoyl)piperidin-4-yl]benzenesulfonamide
CID 108564360
4-(4-tert-butylphenoxy)-N-[1-(2-cyanoacetyl)piperidin-4-yl]butanamide
CID 108553546
4-tert-butyl-N-[1-(pyrazine-2-carbonyl)piperidin-4-yl]benzenesulfonamide
CID 108566849
4-tert-butyl-N-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]benzenesulfonamide
CID 112991053
3-[4-(4-tert-butylphenyl)piperazin-1-yl]-3-oxopropanenitrile
CID 145226215
4-methoxy-N-(1-propanoylpiperidin-4-yl)benzenesulfonamide
CID 110819170
N-[2-[4-[(4-methylphenyl)sulfonylamino]piperidin-1-yl]-2-oxoethyl]benzamide
CID 50823425
N-[1-[3-(4-tert-butylphenyl)propanoyl]piperidin-4-yl]methanesulfonamide
CID 55484384
4-ethyl-N-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]benzenesulfonamide
CID 108567273
N-[1-(2-methoxyacetyl)piperidin-4-yl]benzenesulfonamide
CID 33295550

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[1-(2-cyanoacetyl)piperidin-4-yl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[1-(2-cyanoacetyl)piperidin-4-yl]benzenesulfonamide (CID 108563235) is 4-tert-butyl-N-[1-(2-cyanoacetyl)piperidin-4-yl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[1-(2-cyanoacetyl)piperidin-4-yl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[1-(2-cyanoacetyl)piperidin-4-yl]benzenesulfonamide is CC(C)(C)c1ccc(S(=O)(=O)NC2CCN(C(=O)CC#N)CC2)cc1.
What is the InChIKey of 4-tert-butyl-N-[1-(2-cyanoacetyl)piperidin-4-yl]benzenesulfonamide?
The InChIKey is YRRIADLHJNEYFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O3S/c1-18(2,3)14-4-6-16(7-5-14)25(23,24)20-15-9-12-21(13-10-15)17(22)8-11-19/h4-7,15,20H,8-10,12-13H2,1-3H3.
What are the key properties of 4-tert-butyl-N-[1-(2-cyanoacetyl)piperidin-4-yl]benzenesulfonamide?
4-tert-butyl-N-[1-(2-cyanoacetyl)piperidin-4-yl]benzenesulfonamide has a molecular weight of 363.48 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[1-(2-cyanoacetyl)piperidin-4-yl]benzenesulfonamide is sourced from PubChem (CID 108563235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).