4-tert-butyl-N-[[1-(pyridine-4-carbonyl)piperidin-4-yl]methyl]benzenesulfonamide

C22H29N3O3S — CID 71786382

IUPAC4-tert-butyl-N-[[1-(pyridine-4-carbonyl)piperidin-4-yl]methyl]benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)NCC2CCN(C(=O)c3ccncc3)CC2)cc1
InChIInChI=1S/C22H29N3O3S/c1-22(2,3)19-4-6-20(7-5-19)29(27,28)24-16-17-10-14-25(15-11-17)21(26)18-8-12-23-13-9-18/h4-9,12-13,17,24H,10-11,14-16H2,1-3H3
InChIKeyIPJPOMXMXSONBZ-UHFFFAOYSA-N
MW415.56 g/mol
LogP3.21
Rot. Bonds5

About 4-tert-butyl-N-[[1-(pyridine-4-carbonyl)piperidin-4-yl]methyl]benzenesulfonamide

4-tert-butyl-N-[[1-(pyridine-4-carbonyl)piperidin-4-yl]methyl]benzenesulfonamide (PubChem CID 71786382) has the molecular formula C22H29N3O3S and a molecular weight of 415.56 g/mol. Its IUPAC name is 4-tert-butyl-N-[[1-(pyridine-4-carbonyl)piperidin-4-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[[1-(pyridine-4-carbonyl)piperidin-4-yl]methyl]benzenesulfonamide
PubChem CID71786382
Molecular FormulaC22H29N3O3S
Molecular Weight415.56 g/mol
Exact Mass415.19
IUPAC Name4-tert-butyl-N-[[1-(pyridine-4-carbonyl)piperidin-4-yl]methyl]benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)NCC2CCN(C(=O)c3ccncc3)CC2)cc1
InChIInChI=1S/C22H29N3O3S/c1-22(2,3)19-4-6-20(7-5-19)29(27,28)24-16-17-10-14-25(15-11-17)21(26)18-8-12-23-13-9-18/h4-9,12-13,17,24H,10-11,14-16H2,1-3H3
InChIKeyIPJPOMXMXSONBZ-UHFFFAOYSA-N
XLogP3.21
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-propoxy-N-[[1-(pyridine-4-carbonyl)piperidin-4-yl]methyl]benzenesulfonamide
CID 121108109
4-tert-butyl-N-[(1-methylpiperidin-4-yl)methyl]benzenesulfonamide
CID 16887423
4-ethyl-N-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]benzenesulfonamide
CID 90521148
[4-(ethylaminomethyl)piperidin-1-yl]-pyridin-4-ylmethanone
CID 80552437
methyl N-[4-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methylsulfamoyl]phenyl]carbamate
CID 71806969
1-phenyl-N-[[1-(pyridine-4-carbonyl)piperidin-4-yl]methyl]methanesulfonamide
CID 121108054
tert-butyl (3R)-3-[[[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]pyrrolidine-1-carboxylate
CID 66559419
N-[1-(4-tert-butylbenzoyl)piperidin-4-yl]-4-ethylbenzenesulfonamide
CID 108565613
4-tert-butyl-N-[[4-[(3R,5R)-3,5-dimethylpiperidine-1-carbonyl]phenyl]methyl]benzenesulfonamide
CID 42452992
4-chloro-N-[[1-(furan-3-carbonyl)piperidin-4-yl]methyl]benzenesulfonamide
CID 90521872
4-fluoro-N-[[1-(furan-3-carbonyl)piperidin-4-yl]methyl]benzenesulfonamide
CID 90521856
4-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]-N-pyridin-4-ylbenzenesulfonamide
CID 119542236

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[[1-(pyridine-4-carbonyl)piperidin-4-yl]methyl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[[1-(pyridine-4-carbonyl)piperidin-4-yl]methyl]benzenesulfonamide (CID 71786382) is 4-tert-butyl-N-[[1-(pyridine-4-carbonyl)piperidin-4-yl]methyl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[[1-(pyridine-4-carbonyl)piperidin-4-yl]methyl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[[1-(pyridine-4-carbonyl)piperidin-4-yl]methyl]benzenesulfonamide is CC(C)(C)c1ccc(S(=O)(=O)NCC2CCN(C(=O)c3ccncc3)CC2)cc1.
What is the InChIKey of 4-tert-butyl-N-[[1-(pyridine-4-carbonyl)piperidin-4-yl]methyl]benzenesulfonamide?
The InChIKey is IPJPOMXMXSONBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3S/c1-22(2,3)19-4-6-20(7-5-19)29(27,28)24-16-17-10-14-25(15-11-17)21(26)18-8-12-23-13-9-18/h4-9,12-13,17,24H,10-11,14-16H2,1-3H3.
What are the key properties of 4-tert-butyl-N-[[1-(pyridine-4-carbonyl)piperidin-4-yl]methyl]benzenesulfonamide?
4-tert-butyl-N-[[1-(pyridine-4-carbonyl)piperidin-4-yl]methyl]benzenesulfonamide has a molecular weight of 415.56 g/mol, XLogP of 3.21, 5 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-(pyridine-4-carbonyl)piperidin-4-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 71786382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).