N-(1-benzylazetidin-3-yl)-4-methylbenzenesulfonamide

C17H20N2O2S — CID 11324550

IUPACN-(1-benzylazetidin-3-yl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC2CN(Cc3ccccc3)C2)cc1
InChIInChI=1S/C17H20N2O2S/c1-14-7-9-17(10-8-14)22(20,21)18-16-12-19(13-16)11-15-5-3-2-4-6-15/h2-10,16,18H,11-13H2,1H3
InChIKeyCDLYUOGTZVWJAU-UHFFFAOYSA-N
MW316.43 g/mol
LogP2.16
Rot. Bonds5

About N-(1-benzylazetidin-3-yl)-4-methylbenzenesulfonamide

N-(1-benzylazetidin-3-yl)-4-methylbenzenesulfonamide (PubChem CID 11324550) has the molecular formula C17H20N2O2S and a molecular weight of 316.43 g/mol. Its IUPAC name is N-(1-benzylazetidin-3-yl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(1-benzylazetidin-3-yl)-4-methylbenzenesulfonamide
PubChem CID11324550
Molecular FormulaC17H20N2O2S
Molecular Weight316.43 g/mol
Exact Mass316.12
IUPAC NameN-(1-benzylazetidin-3-yl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC2CN(Cc3ccccc3)C2)cc1
InChIInChI=1S/C17H20N2O2S/c1-14-7-9-17(10-8-14)22(20,21)18-16-12-19(13-16)11-15-5-3-2-4-6-15/h2-10,16,18H,11-13H2,1H3
InChIKeyCDLYUOGTZVWJAU-UHFFFAOYSA-N
XLogP2.16
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1-benzylpyrrolidin-3-yl)benzenesulfonamide
CID 51169833
N-[(3S)-1-benzylpyrrolidin-3-yl]-4-bromobenzenesulfonamide
CID 40783049
3-benzyl-8-(4-methylphenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octane
CID 74600347
N-(1-benzylpyrrolidin-3-yl)-4-iodobenzenesulfonamide;hydrochloride
CID 53421091
[(3S,4S)-1-benzyl-4-(4-methylphenyl)sulfonyloxypyrrolidin-3-yl] 4-methylbenzenesulfonate
CID 98044880
4-acetyl-N-(1-benzylpiperidin-4-yl)benzenesulfonamide;hydrochloride
CID 42913092
N-(7-benzyl-7-azaspiro[3.5]nonan-2-yl)benzenesulfonamide
CID 155880238
4-[(4-methylphenyl)sulfonylamino]-N-phenylpiperidine-1-carboxamide
CID 46380328
1-benzyl-N-[4-[(4-methylphenyl)sulfamoyl]phenyl]piperidine-4-carboxamide
CID 45019498
N-[(3R)-1-benzylpyrrolidin-3-yl]-6-(dimethylamino)pyridine-3-sulfonamide
CID 166097329
N-(1-benzylpiperidin-4-yl)-4-nitrobenzenesulfonamide;hydrochloride
CID 46823353
N-(1-benzyl-4-methyl-4,5-dihydroimidazol-2-yl)-4-methylbenzenesulfonamide
CID 138974549

Frequently Asked Questions

What is the IUPAC name of N-(1-benzylazetidin-3-yl)-4-methylbenzenesulfonamide?
The IUPAC name of N-(1-benzylazetidin-3-yl)-4-methylbenzenesulfonamide (CID 11324550) is N-(1-benzylazetidin-3-yl)-4-methylbenzenesulfonamide.
What is the SMILES notation for N-(1-benzylazetidin-3-yl)-4-methylbenzenesulfonamide?
The canonical SMILES for N-(1-benzylazetidin-3-yl)-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NC2CN(Cc3ccccc3)C2)cc1.
What is the InChIKey of N-(1-benzylazetidin-3-yl)-4-methylbenzenesulfonamide?
The InChIKey is CDLYUOGTZVWJAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2S/c1-14-7-9-17(10-8-14)22(20,21)18-16-12-19(13-16)11-15-5-3-2-4-6-15/h2-10,16,18H,11-13H2,1H3.
What are the key properties of N-(1-benzylazetidin-3-yl)-4-methylbenzenesulfonamide?
N-(1-benzylazetidin-3-yl)-4-methylbenzenesulfonamide has a molecular weight of 316.43 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylazetidin-3-yl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 11324550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).