N-[(4-methylphenyl)methyl]-1-(4-methylphenyl)sulfonyl-3-phenylazetidin-3-amine

C24H26N2O2S — CID 176730431

IUPACN-[(4-methylphenyl)methyl]-1-(4-methylphenyl)sulfonyl-3-phenylazetidin-3-amine
SMILESCc1ccc(CNC2(c3ccccc3)CN(S(=O)(=O)c3ccc(C)cc3)C2)cc1
InChIInChI=1S/C24H26N2O2S/c1-19-8-12-21(13-9-19)16-25-24(22-6-4-3-5-7-22)17-26(18-24)29(27,28)23-14-10-20(2)11-15-23/h3-15,25H,16-18H2,1-2H3
InChIKeyPGBAAFNZMHEABX-UHFFFAOYSA-N
MW406.55 g/mol
LogP3.99
Rot. Bonds6

About N-[(4-methylphenyl)methyl]-1-(4-methylphenyl)sulfonyl-3-phenylazetidin-3-amine

N-[(4-methylphenyl)methyl]-1-(4-methylphenyl)sulfonyl-3-phenylazetidin-3-amine (PubChem CID 176730431) has the molecular formula C24H26N2O2S and a molecular weight of 406.55 g/mol. Its IUPAC name is N-[(4-methylphenyl)methyl]-1-(4-methylphenyl)sulfonyl-3-phenylazetidin-3-amine.

Molecular Properties

Compound NameN-[(4-methylphenyl)methyl]-1-(4-methylphenyl)sulfonyl-3-phenylazetidin-3-amine
PubChem CID176730431
Molecular FormulaC24H26N2O2S
Molecular Weight406.55 g/mol
Exact Mass406.17
IUPAC NameN-[(4-methylphenyl)methyl]-1-(4-methylphenyl)sulfonyl-3-phenylazetidin-3-amine
SMILESCc1ccc(CNC2(c3ccccc3)CN(S(=O)(=O)c3ccc(C)cc3)C2)cc1
InChIInChI=1S/C24H26N2O2S/c1-19-8-12-21(13-9-19)16-25-24(22-6-4-3-5-7-22)17-26(18-24)29(27,28)23-14-10-20(2)11-15-23/h3-15,25H,16-18H2,1-2H3
InChIKeyPGBAAFNZMHEABX-UHFFFAOYSA-N
XLogP3.99
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.55
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,6-bis-(4-methylphenyl)sulfonyl-2,6-diazaspiro[3.3]heptane
CID 44829122
3,3-bis(bromomethyl)-1-(4-methylphenyl)sulfonylazetidine
CID 56776985
(1S,5R)-3-(4-methylphenyl)sulfonyl-1-phenyl-6-oxa-3-azabicyclo[3.1.0]hexane
CID 134928061
(1R,5R,12S,16S)-3,14-bis-(4-methylphenyl)sulfonyl-3,14-diazaheptacyclo[14.6.2.25,12.01,5.06,11.012,16.017,22]hexacosa-6,8,10,17,19,21,23,25-octaene
CID 132511082
(1R,5S,12R,16S)-3,14-bis-(4-methylphenyl)sulfonyl-3,14-diazaheptacyclo[14.6.2.25,12.01,5.06,11.012,16.017,22]hexacosa-6,8,10,17,19,21,23,25-octaene
CID 132511083
4-ethylsulfonyl-1-(4-methylphenyl)sulfonyl-4-phenylpiperidine
CID 3030557
3,7-dibromo-3,7-bis(bromomethyl)-1,5-bis-(4-methylphenyl)sulfonyl-1,5-diazocane
CID 10557090
N-[(4-methylphenyl)methylsulfamoyl]-1-phenylmethanamine
CID 1488551
(2R)-2-methyl-4-(4-methylphenyl)sulfonyl-2-phenyl-1,9-dioxa-4-azaspiro[5.5]undecane
CID 164674840
N-[(4-methylphenyl)methyl]-4-piperidin-1-ylsulfonylaniline
CID 110826196
3-(4-methylphenyl)sulfonyl-1-phenyl-5-(4,5,6,7-tetrahydro-2-benzofuran-1-yl)-3-azabicyclo[3.1.0]hexane
CID 46214592
1-(4-methylphenyl)sulfonyl-4-(3-phenylpropyl)piperazine
CID 1072237

Frequently Asked Questions

What is the IUPAC name of N-[(4-methylphenyl)methyl]-1-(4-methylphenyl)sulfonyl-3-phenylazetidin-3-amine?
The IUPAC name of N-[(4-methylphenyl)methyl]-1-(4-methylphenyl)sulfonyl-3-phenylazetidin-3-amine (CID 176730431) is N-[(4-methylphenyl)methyl]-1-(4-methylphenyl)sulfonyl-3-phenylazetidin-3-amine.
What is the SMILES notation for N-[(4-methylphenyl)methyl]-1-(4-methylphenyl)sulfonyl-3-phenylazetidin-3-amine?
The canonical SMILES for N-[(4-methylphenyl)methyl]-1-(4-methylphenyl)sulfonyl-3-phenylazetidin-3-amine is Cc1ccc(CNC2(c3ccccc3)CN(S(=O)(=O)c3ccc(C)cc3)C2)cc1.
What is the InChIKey of N-[(4-methylphenyl)methyl]-1-(4-methylphenyl)sulfonyl-3-phenylazetidin-3-amine?
The InChIKey is PGBAAFNZMHEABX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O2S/c1-19-8-12-21(13-9-19)16-25-24(22-6-4-3-5-7-22)17-26(18-24)29(27,28)23-14-10-20(2)11-15-23/h3-15,25H,16-18H2,1-2H3.
What are the key properties of N-[(4-methylphenyl)methyl]-1-(4-methylphenyl)sulfonyl-3-phenylazetidin-3-amine?
N-[(4-methylphenyl)methyl]-1-(4-methylphenyl)sulfonyl-3-phenylazetidin-3-amine has a molecular weight of 406.55 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylphenyl)methyl]-1-(4-methylphenyl)sulfonyl-3-phenylazetidin-3-amine is sourced from PubChem (CID 176730431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).