3,3-bis(bromomethyl)-1-(4-methylphenyl)sulfonylazetidine

C12H15Br2NO2S — CID 56776985

IUPAC3,3-bis(bromomethyl)-1-(4-methylphenyl)sulfonylazetidine
SMILESCc1ccc(S(=O)(=O)N2CC(CBr)(CBr)C2)cc1
InChIInChI=1S/C12H15Br2NO2S/c1-10-2-4-11(5-3-10)18(16,17)15-8-12(6-13,7-14)9-15/h2-5H,6-9H2,1H3
InChIKeyIOQDNRYTTAIWTH-UHFFFAOYSA-N
MW397.13 g/mol
LogP2.78
Rot. Bonds4

About 3,3-bis(bromomethyl)-1-(4-methylphenyl)sulfonylazetidine

3,3-bis(bromomethyl)-1-(4-methylphenyl)sulfonylazetidine (PubChem CID 56776985) has the molecular formula C12H15Br2NO2S and a molecular weight of 397.13 g/mol. Its IUPAC name is 3,3-bis(bromomethyl)-1-(4-methylphenyl)sulfonylazetidine.

Molecular Properties

Compound Name3,3-bis(bromomethyl)-1-(4-methylphenyl)sulfonylazetidine
PubChem CID56776985
Molecular FormulaC12H15Br2NO2S
Molecular Weight397.13 g/mol
Exact Mass394.92
IUPAC Name3,3-bis(bromomethyl)-1-(4-methylphenyl)sulfonylazetidine
SMILESCc1ccc(S(=O)(=O)N2CC(CBr)(CBr)C2)cc1
InChIInChI=1S/C12H15Br2NO2S/c1-10-2-4-11(5-3-10)18(16,17)15-8-12(6-13,7-14)9-15/h2-5H,6-9H2,1H3
InChIKeyIOQDNRYTTAIWTH-UHFFFAOYSA-N
XLogP2.78
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.13
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3,7-dibromo-3,7-bis(bromomethyl)-1,5-bis-(4-methylphenyl)sulfonyl-1,5-diazocane
CID 10557090
2,6-bis-(4-methylphenyl)sulfonyl-2,6-diazaspiro[3.3]heptane
CID 44829122
(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
N-[[1-(bromomethyl)cyclopropyl]methyl]-4-methylbenzenesulfonamide
CID 115456564
1-ethylsulfonyl-4-(4-methylphenyl)sulfonylpiperazine
CID 719622
1-(4-butylphenyl)sulfonyl-4-(4-methylphenyl)sulfonylpiperazine
CID 17377884
5,6-bis(bromomethyl)-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole
CID 138981305
1-(4-methylphenyl)sulfonyl-azacycloundecane
CID 12715310
N-[(4-methylphenyl)methyl]-1-(4-methylphenyl)sulfonyl-3-phenylazetidin-3-amine
CID 176730431
4,12,17,25-tetrakis(bromomethyl)-8,21-bis-(4-methylphenyl)sulfonyl-8,21-diazapentacyclo[21.3.1.12,6.110,14.115,19]triaconta-1(27),2(30),3,5,10,12,14(29),15(28),16,18,23,25-dodecaene
CID 10629954
1-methyl-4,7,10-tris-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane
CID 12035988

Frequently Asked Questions

What is the IUPAC name of 3,3-bis(bromomethyl)-1-(4-methylphenyl)sulfonylazetidine?
The IUPAC name of 3,3-bis(bromomethyl)-1-(4-methylphenyl)sulfonylazetidine (CID 56776985) is 3,3-bis(bromomethyl)-1-(4-methylphenyl)sulfonylazetidine.
What is the SMILES notation for 3,3-bis(bromomethyl)-1-(4-methylphenyl)sulfonylazetidine?
The canonical SMILES for 3,3-bis(bromomethyl)-1-(4-methylphenyl)sulfonylazetidine is Cc1ccc(S(=O)(=O)N2CC(CBr)(CBr)C2)cc1.
What is the InChIKey of 3,3-bis(bromomethyl)-1-(4-methylphenyl)sulfonylazetidine?
The InChIKey is IOQDNRYTTAIWTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Br2NO2S/c1-10-2-4-11(5-3-10)18(16,17)15-8-12(6-13,7-14)9-15/h2-5H,6-9H2,1H3.
What are the key properties of 3,3-bis(bromomethyl)-1-(4-methylphenyl)sulfonylazetidine?
3,3-bis(bromomethyl)-1-(4-methylphenyl)sulfonylazetidine has a molecular weight of 397.13 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(bromomethyl)-1-(4-methylphenyl)sulfonylazetidine is sourced from PubChem (CID 56776985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).