N-tert-butyl-3-[4-(4-cyanophenyl)piperidin-1-yl]sulfonylazetidine-1-carboxamide

C20H28N4O3S — CID 146372954

IUPACN-tert-butyl-3-[4-(4-cyanophenyl)piperidin-1-yl]sulfonylazetidine-1-carboxamide
SMILESCC(C)(C)NC(=O)N1CC(S(=O)(=O)N2CCC(c3ccc(C#N)cc3)CC2)C1
InChIInChI=1S/C20H28N4O3S/c1-20(2,3)22-19(25)23-13-18(14-23)28(26,27)24-10-8-17(9-11-24)16-6-4-15(12-21)5-7-16/h4-7,17-18H,8-11,13-14H2,1-3H3,(H,22,25)
InChIKeyXHLGLMPXWOVFTO-UHFFFAOYSA-N
MW404.54 g/mol
LogP2.26
Rot. Bonds3

About N-tert-butyl-3-[4-(4-cyanophenyl)piperidin-1-yl]sulfonylazetidine-1-carboxamide

N-tert-butyl-3-[4-(4-cyanophenyl)piperidin-1-yl]sulfonylazetidine-1-carboxamide (PubChem CID 146372954) has the molecular formula C20H28N4O3S and a molecular weight of 404.54 g/mol. Its IUPAC name is N-tert-butyl-3-[4-(4-cyanophenyl)piperidin-1-yl]sulfonylazetidine-1-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-3-[4-(4-cyanophenyl)piperidin-1-yl]sulfonylazetidine-1-carboxamide
PubChem CID146372954
Molecular FormulaC20H28N4O3S
Molecular Weight404.54 g/mol
Exact Mass404.19
IUPAC NameN-tert-butyl-3-[4-(4-cyanophenyl)piperidin-1-yl]sulfonylazetidine-1-carboxamide
SMILESCC(C)(C)NC(=O)N1CC(S(=O)(=O)N2CCC(c3ccc(C#N)cc3)CC2)C1
InChIInChI=1S/C20H28N4O3S/c1-20(2,3)22-19(25)23-13-18(14-23)28(26,27)24-10-8-17(9-11-24)16-6-4-15(12-21)5-7-16/h4-7,17-18H,8-11,13-14H2,1-3H3,(H,22,25)
InChIKeyXHLGLMPXWOVFTO-UHFFFAOYSA-N
XLogP2.26
TPSA93.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.54
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-tert-butyl-4-{[(3-methylphenyl)methanesulfonamido]methyl}piperidine-1-carboxamide
CID 49684566
N-tert-butyl-4-[(2-phenylethenylsulfonylamino)methyl]piperidine-1-carboxamide
CID 71961660
(4-methylphenyl)-N-[(4-phenylpiperidino)carbonyl]methanesulfonamide
CID 3812876
N-tert-butyl-4-({[4-(trifluoromethyl)phenyl]methanesulfonamido}methyl)piperidine-1-carboxamide
CID 71796759
3-[4-(4-cyanophenyl)piperidin-1-yl]sulfonyl-N-[1-(trifluoromethyl)cyclopropyl]azetidine-1-carboxamide
CID 146373024
1-[4-[Cyano-[4-(trifluoromethyl)phenyl]methylidene]piperidine-1-carbonyl]piperidine-4-sulfonamide
CID 171473603
N-[(4-cyano-3-fluorophenyl)methyl]-3-(methylsulfamoylmethyl)piperidine-1-carboxamide
CID 126838367
N-tert-butyl-4-{[(E)-2-phenylethenesulfonamido]methyl}piperidine-1-carboxamide
CID 49684560
N-tert-butyl-4-[(2-phenylethanesulfonamido)methyl]piperidine-1-carboxamide
CID 49684564
3-[4-(4-cyanophenyl)piperidin-1-yl]sulfonyl-N-(1-hydroxy-3-methylbutan-2-yl)azetidine-1-carboxamide
CID 146372778
4-[1-[1-[2-[Di(propan-2-yl)amino]acetyl]azetidin-3-yl]sulfonylpiperidin-4-yl]benzonitrile
CID 146373032
3-[4-(4-cyanophenyl)piperidin-1-yl]sulfonyl-N-cyclopropyl-N-methylazetidine-1-carboxamide
CID 146373145

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-[4-(4-cyanophenyl)piperidin-1-yl]sulfonylazetidine-1-carboxamide?
The IUPAC name of N-tert-butyl-3-[4-(4-cyanophenyl)piperidin-1-yl]sulfonylazetidine-1-carboxamide (CID 146372954) is N-tert-butyl-3-[4-(4-cyanophenyl)piperidin-1-yl]sulfonylazetidine-1-carboxamide.
What is the SMILES notation for N-tert-butyl-3-[4-(4-cyanophenyl)piperidin-1-yl]sulfonylazetidine-1-carboxamide?
The canonical SMILES for N-tert-butyl-3-[4-(4-cyanophenyl)piperidin-1-yl]sulfonylazetidine-1-carboxamide is CC(C)(C)NC(=O)N1CC(S(=O)(=O)N2CCC(c3ccc(C#N)cc3)CC2)C1.
What is the InChIKey of N-tert-butyl-3-[4-(4-cyanophenyl)piperidin-1-yl]sulfonylazetidine-1-carboxamide?
The InChIKey is XHLGLMPXWOVFTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3S/c1-20(2,3)22-19(25)23-13-18(14-23)28(26,27)24-10-8-17(9-11-24)16-6-4-15(12-21)5-7-16/h4-7,17-18H,8-11,13-14H2,1-3H3,(H,22,25).
What are the key properties of N-tert-butyl-3-[4-(4-cyanophenyl)piperidin-1-yl]sulfonylazetidine-1-carboxamide?
N-tert-butyl-3-[4-(4-cyanophenyl)piperidin-1-yl]sulfonylazetidine-1-carboxamide has a molecular weight of 404.54 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-[4-(4-cyanophenyl)piperidin-1-yl]sulfonylazetidine-1-carboxamide is sourced from PubChem (CID 146372954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).