1-(2-bromophenyl)sulfonyl-3-cyclohexylsulfonylazetidine

C15H20BrNO4S2 — CID 90594041

IUPAC1-(2-bromophenyl)sulfonyl-3-cyclohexylsulfonylazetidine
SMILESO=S(=O)(C1CCCCC1)C1CN(S(=O)(=O)c2ccccc2Br)C1
InChIInChI=1S/C15H20BrNO4S2/c16-14-8-4-5-9-15(14)23(20,21)17-10-13(11-17)22(18,19)12-6-2-1-3-7-12/h4-5,8-9,12-13H,1-3,6-7,10-11H2
InChIKeyWTHBJWPRQZFWTA-UHFFFAOYSA-N
MW422.37 g/mol
LogP2.57
Rot. Bonds4

About 1-(2-bromophenyl)sulfonyl-3-cyclohexylsulfonylazetidine

1-(2-bromophenyl)sulfonyl-3-cyclohexylsulfonylazetidine (PubChem CID 90594041) has the molecular formula C15H20BrNO4S2 and a molecular weight of 422.37 g/mol. Its IUPAC name is 1-(2-bromophenyl)sulfonyl-3-cyclohexylsulfonylazetidine.

Molecular Properties

Compound Name1-(2-bromophenyl)sulfonyl-3-cyclohexylsulfonylazetidine
PubChem CID90594041
Molecular FormulaC15H20BrNO4S2
Molecular Weight422.37 g/mol
Exact Mass421.00
IUPAC Name1-(2-bromophenyl)sulfonyl-3-cyclohexylsulfonylazetidine
SMILESO=S(=O)(C1CCCCC1)C1CN(S(=O)(=O)c2ccccc2Br)C1
InChIInChI=1S/C15H20BrNO4S2/c16-14-8-4-5-9-15(14)23(20,21)17-10-13(11-17)22(18,19)12-6-2-1-3-7-12/h4-5,8-9,12-13H,1-3,6-7,10-11H2
InChIKeyWTHBJWPRQZFWTA-UHFFFAOYSA-N
XLogP2.57
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.37
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(5-bromothiophen-2-yl)sulfonyl-3-cyclohexylsulfonylazetidine
CID 90594043
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CID 72719105
3-(2-bromophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-amine
CID 90313011
3-(benzenesulfonyl)-1-(2-bromophenyl)sulfonylpyrrolidine
CID 90585024
1-(2-bromophenyl)sulfonyl-3-(difluoromethyl)azetidine
CID 122272616
6-(2-bromophenyl)sulfonyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102680908
1-(2-bromophenyl)sulfonyl-N-cyclohexylpyrrolidine-3-carboxamide
CID 175667701
1-(2-bromophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 47104020
1-(2-bromophenyl)sulfonylpiperidine-3-carbaldehyde
CID 63846227
1-(3-chlorophenyl)sulfonyl-3-cyclohexylsulfonylazetidine
CID 90594008
4-(bromomethyl)-1-(2-bromophenyl)sulfonylpiperidine
CID 80668441
3-cyclohexylsulfonyl-1-(2-methoxy-4,5-dimethylphenyl)sulfonylazetidine
CID 90594028

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)sulfonyl-3-cyclohexylsulfonylazetidine?
The IUPAC name of 1-(2-bromophenyl)sulfonyl-3-cyclohexylsulfonylazetidine (CID 90594041) is 1-(2-bromophenyl)sulfonyl-3-cyclohexylsulfonylazetidine.
What is the SMILES notation for 1-(2-bromophenyl)sulfonyl-3-cyclohexylsulfonylazetidine?
The canonical SMILES for 1-(2-bromophenyl)sulfonyl-3-cyclohexylsulfonylazetidine is O=S(=O)(C1CCCCC1)C1CN(S(=O)(=O)c2ccccc2Br)C1.
What is the InChIKey of 1-(2-bromophenyl)sulfonyl-3-cyclohexylsulfonylazetidine?
The InChIKey is WTHBJWPRQZFWTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO4S2/c16-14-8-4-5-9-15(14)23(20,21)17-10-13(11-17)22(18,19)12-6-2-1-3-7-12/h4-5,8-9,12-13H,1-3,6-7,10-11H2.
What are the key properties of 1-(2-bromophenyl)sulfonyl-3-cyclohexylsulfonylazetidine?
1-(2-bromophenyl)sulfonyl-3-cyclohexylsulfonylazetidine has a molecular weight of 422.37 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)sulfonyl-3-cyclohexylsulfonylazetidine is sourced from PubChem (CID 90594041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).