N,N-ditert-butyl-3-(3-cyanocyclobutyl)sulfonylbenzamide

C20H28N2O3S — CID 138466614

IUPACN,N-ditert-butyl-3-(3-cyanocyclobutyl)sulfonylbenzamide
SMILESCC(C)(C)N(C(=O)c1cccc(S(=O)(=O)C2CC(C#N)C2)c1)C(C)(C)C
InChIInChI=1S/C20H28N2O3S/c1-19(2,3)22(20(4,5)6)18(23)15-8-7-9-16(12-15)26(24,25)17-10-14(11-17)13-21/h7-9,12,14,17H,10-11H2,1-6H3
InChIKeyPATKWOUNTZMNEA-UHFFFAOYSA-N
MW376.52 g/mol
LogP3.80
Rot. Bonds3

About N,N-ditert-butyl-3-(3-cyanocyclobutyl)sulfonylbenzamide

N,N-ditert-butyl-3-(3-cyanocyclobutyl)sulfonylbenzamide (PubChem CID 138466614) has the molecular formula C20H28N2O3S and a molecular weight of 376.52 g/mol. Its IUPAC name is N,N-ditert-butyl-3-(3-cyanocyclobutyl)sulfonylbenzamide.

Molecular Properties

Compound NameN,N-ditert-butyl-3-(3-cyanocyclobutyl)sulfonylbenzamide
PubChem CID138466614
Molecular FormulaC20H28N2O3S
Molecular Weight376.52 g/mol
Exact Mass376.18
IUPAC NameN,N-ditert-butyl-3-(3-cyanocyclobutyl)sulfonylbenzamide
SMILESCC(C)(C)N(C(=O)c1cccc(S(=O)(=O)C2CC(C#N)C2)c1)C(C)(C)C
InChIInChI=1S/C20H28N2O3S/c1-19(2,3)22(20(4,5)6)18(23)15-8-7-9-16(12-15)26(24,25)17-10-14(11-17)13-21/h7-9,12,14,17H,10-11H2,1-6H3
InChIKeyPATKWOUNTZMNEA-UHFFFAOYSA-N
XLogP3.80
TPSA78.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.52
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N,N-ditert-butyl-3-cyanobenzamide
CID 59614204
(2R)-N-[(6-chloro-3-pyridinyl)methyl]-1-[3-(3-cyanocyclobutyl)sulfonylbenzoyl]piperidine-2-carboxamide
CID 138466385
1-[3-[[(1R,5S)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]phenyl]ethanone
CID 97415165
N-(1-cyanocyclobutyl)-3-(cyclopentylsulfamoyl)-N-methylbenzamide
CID 71884484
N-cyclopropyl-N-methyl-3-sulfamoylbenzamide
CID 43265275
3-acetyl-N-[(1S)-1-cyano-1-cyclopropylethyl]benzenesulfonamide
CID 8795583
3-[cyclopropyl(methyl)sulfamoyl]benzoic acid
CID 43247619
3-(3-fluorophenyl)sulfonylcyclobutane-1-carboxylic acid
CID 168874395
N-methyl-N-[(2-methylcyclopropyl)methyl]-3-sulfamoylbenzamide
CID 55258090
N-[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-3-methylsulfonylbenzamide
CID 134712002
[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(3-methylphenyl)methanone
CID 90591538
2-[tert-butyl-(3-cyanobenzoyl)amino]acetic acid
CID 79266612

Frequently Asked Questions

What is the IUPAC name of N,N-ditert-butyl-3-(3-cyanocyclobutyl)sulfonylbenzamide?
The IUPAC name of N,N-ditert-butyl-3-(3-cyanocyclobutyl)sulfonylbenzamide (CID 138466614) is N,N-ditert-butyl-3-(3-cyanocyclobutyl)sulfonylbenzamide.
What is the SMILES notation for N,N-ditert-butyl-3-(3-cyanocyclobutyl)sulfonylbenzamide?
The canonical SMILES for N,N-ditert-butyl-3-(3-cyanocyclobutyl)sulfonylbenzamide is CC(C)(C)N(C(=O)c1cccc(S(=O)(=O)C2CC(C#N)C2)c1)C(C)(C)C.
What is the InChIKey of N,N-ditert-butyl-3-(3-cyanocyclobutyl)sulfonylbenzamide?
The InChIKey is PATKWOUNTZMNEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O3S/c1-19(2,3)22(20(4,5)6)18(23)15-8-7-9-16(12-15)26(24,25)17-10-14(11-17)13-21/h7-9,12,14,17H,10-11H2,1-6H3.
What are the key properties of N,N-ditert-butyl-3-(3-cyanocyclobutyl)sulfonylbenzamide?
N,N-ditert-butyl-3-(3-cyanocyclobutyl)sulfonylbenzamide has a molecular weight of 376.52 g/mol, XLogP of 3.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-ditert-butyl-3-(3-cyanocyclobutyl)sulfonylbenzamide is sourced from PubChem (CID 138466614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).