4-[1-[1-(3,3-dimethyl-2-oxobutyl)azetidin-3-yl]sulfonylpiperidin-4-yl]benzonitrile

C21H29N3O3S — CID 146372798

IUPAC4-[1-[1-(3,3-dimethyl-2-oxobutyl)azetidin-3-yl]sulfonylpiperidin-4-yl]benzonitrile
SMILESCC(C)(C)C(=O)CN1CC(S(=O)(=O)N2CCC(c3ccc(C#N)cc3)CC2)C1
InChIInChI=1S/C21H29N3O3S/c1-21(2,3)20(25)15-23-13-19(14-23)28(26,27)24-10-8-18(9-11-24)17-6-4-16(12-22)5-7-17/h4-7,18-19H,8-11,13-15H2,1-3H3
InChIKeyKHCAYZDJDFCKDE-UHFFFAOYSA-N
MW403.55 g/mol
LogP2.37
Rot. Bonds5

About 4-[1-[1-(3,3-dimethyl-2-oxobutyl)azetidin-3-yl]sulfonylpiperidin-4-yl]benzonitrile

4-[1-[1-(3,3-dimethyl-2-oxobutyl)azetidin-3-yl]sulfonylpiperidin-4-yl]benzonitrile (PubChem CID 146372798) has the molecular formula C21H29N3O3S and a molecular weight of 403.55 g/mol. Its IUPAC name is 4-[1-[1-(3,3-dimethyl-2-oxobutyl)azetidin-3-yl]sulfonylpiperidin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[1-[1-(3,3-dimethyl-2-oxobutyl)azetidin-3-yl]sulfonylpiperidin-4-yl]benzonitrile
PubChem CID146372798
Molecular FormulaC21H29N3O3S
Molecular Weight403.55 g/mol
Exact Mass403.19
IUPAC Name4-[1-[1-(3,3-dimethyl-2-oxobutyl)azetidin-3-yl]sulfonylpiperidin-4-yl]benzonitrile
SMILESCC(C)(C)C(=O)CN1CC(S(=O)(=O)N2CCC(c3ccc(C#N)cc3)CC2)C1
InChIInChI=1S/C21H29N3O3S/c1-21(2,3)20(25)15-23-13-19(14-23)28(26,27)24-10-8-18(9-11-24)17-6-4-16(12-22)5-7-17/h4-7,18-19H,8-11,13-15H2,1-3H3
InChIKeyKHCAYZDJDFCKDE-UHFFFAOYSA-N
XLogP2.37
TPSA81.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-[4-(4-Fluorophenyl)piperidin-1-yl]sulfonylazetidin-1-yl]-3,3-dimethylbutan-2-one
CID 146373115
4-[1-[1-[2-[1-(Trifluoromethyl)cyclopropyl]acetyl]azetidin-3-yl]sulfonylpiperidin-4-yl]benzonitrile
CID 161203435
4-[(E)-[(5E)-1-[3-(dimethylamino)propylsulfonyl]-5-(2-methylidenebut-3-enylidene)-4-oxopiperidin-3-ylidene]methyl]benzonitrile
CID 139476618
Tert-butyl 3-[4-(4-cyanophenyl)piperidin-1-yl]sulfonylazetidine-1-carboxylate
CID 146372913
1-[3-[4-(4-Chlorophenyl)piperidin-1-yl]sulfonylazetidin-1-yl]-3,3-dimethylbutan-2-one
CID 146372966
4-[1-[1-[2-[Di(propan-2-yl)amino]acetyl]azetidin-3-yl]sulfonylpiperidin-4-yl]benzonitrile
CID 146373032
2-Tert-butyl-3-[4-(4-cyanophenyl)piperidin-1-yl]sulfonylazetidine-1-carboxylic acid
CID 156184517
4-[1-[1-(3,3-Dimethylbutanoyl)azetidin-3-yl]sulfonylpiperidin-4-yl]benzonitrile
CID 157623395
1-[(4-cyanophenyl)methylsulfonyl]-N,N-dimethylpiperidine-4-carboxamide
CID 17436208
4-[(4-Oxopiperidin-1-yl)sulfonylmethyl]benzonitrile
CID 29773972
4-[(2-Acetylpiperidin-1-yl)sulfonylmethyl]benzonitrile
CID 63844658
4-[(3-Acetylpiperidin-1-yl)sulfonylmethyl]benzonitrile
CID 63845392

Frequently Asked Questions

What is the IUPAC name of 4-[1-[1-(3,3-dimethyl-2-oxobutyl)azetidin-3-yl]sulfonylpiperidin-4-yl]benzonitrile?
The IUPAC name of 4-[1-[1-(3,3-dimethyl-2-oxobutyl)azetidin-3-yl]sulfonylpiperidin-4-yl]benzonitrile (CID 146372798) is 4-[1-[1-(3,3-dimethyl-2-oxobutyl)azetidin-3-yl]sulfonylpiperidin-4-yl]benzonitrile.
What is the SMILES notation for 4-[1-[1-(3,3-dimethyl-2-oxobutyl)azetidin-3-yl]sulfonylpiperidin-4-yl]benzonitrile?
The canonical SMILES for 4-[1-[1-(3,3-dimethyl-2-oxobutyl)azetidin-3-yl]sulfonylpiperidin-4-yl]benzonitrile is CC(C)(C)C(=O)CN1CC(S(=O)(=O)N2CCC(c3ccc(C#N)cc3)CC2)C1.
What is the InChIKey of 4-[1-[1-(3,3-dimethyl-2-oxobutyl)azetidin-3-yl]sulfonylpiperidin-4-yl]benzonitrile?
The InChIKey is KHCAYZDJDFCKDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3S/c1-21(2,3)20(25)15-23-13-19(14-23)28(26,27)24-10-8-18(9-11-24)17-6-4-16(12-22)5-7-17/h4-7,18-19H,8-11,13-15H2,1-3H3.
What are the key properties of 4-[1-[1-(3,3-dimethyl-2-oxobutyl)azetidin-3-yl]sulfonylpiperidin-4-yl]benzonitrile?
4-[1-[1-(3,3-dimethyl-2-oxobutyl)azetidin-3-yl]sulfonylpiperidin-4-yl]benzonitrile has a molecular weight of 403.55 g/mol, XLogP of 2.37, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[1-(3,3-dimethyl-2-oxobutyl)azetidin-3-yl]sulfonylpiperidin-4-yl]benzonitrile is sourced from PubChem (CID 146372798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).