2,5-dibromo-4-methyl-N-(oxan-3-ylmethyl)benzenesulfonamide

C13H17Br2NO3S — CID 80708344

IUPAC2,5-dibromo-4-methyl-N-(oxan-3-ylmethyl)benzenesulfonamide
SMILESCc1cc(Br)c(S(=O)(=O)NCC2CCCOC2)cc1Br
InChIInChI=1S/C13H17Br2NO3S/c1-9-5-12(15)13(6-11(9)14)20(17,18)16-7-10-3-2-4-19-8-10/h5-6,10,16H,2-4,7-8H2,1H3
InChIKeyJNTXLKYCUVDAMM-UHFFFAOYSA-N
MW427.16 g/mol
LogP3.22
Rot. Bonds4

About 2,5-dibromo-4-methyl-N-(oxan-3-ylmethyl)benzenesulfonamide

2,5-dibromo-4-methyl-N-(oxan-3-ylmethyl)benzenesulfonamide (PubChem CID 80708344) has the molecular formula C13H17Br2NO3S and a molecular weight of 427.16 g/mol. Its IUPAC name is 2,5-dibromo-4-methyl-N-(oxan-3-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name2,5-dibromo-4-methyl-N-(oxan-3-ylmethyl)benzenesulfonamide
PubChem CID80708344
Molecular FormulaC13H17Br2NO3S
Molecular Weight427.16 g/mol
Exact Mass424.93
IUPAC Name2,5-dibromo-4-methyl-N-(oxan-3-ylmethyl)benzenesulfonamide
SMILESCc1cc(Br)c(S(=O)(=O)NCC2CCCOC2)cc1Br
InChIInChI=1S/C13H17Br2NO3S/c1-9-5-12(15)13(6-11(9)14)20(17,18)16-7-10-3-2-4-19-8-10/h5-6,10,16H,2-4,7-8H2,1H3
InChIKeyJNTXLKYCUVDAMM-UHFFFAOYSA-N
XLogP3.22
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.16
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(aminomethyl)-2,4-dimethyl-N-(oxan-3-ylmethyl)benzenesulfonamide
CID 106016485
5-amino-2-methoxy-4-methyl-N-(oxan-3-ylmethyl)benzenesulfonamide
CID 79962057
2,5-dibromo-N-[(2-hydroxycyclohexyl)methyl]-4-methylbenzenesulfonamide
CID 81319336
2,5-dibromo-N-[(2-bromocyclohexyl)methyl]-4-methylbenzenesulfonamide
CID 114297544
5-methyl-4-(oxan-3-ylmethylsulfamoyl)furan-2-carboxylic acid
CID 62804859
2,5-dibromo-4-methyl-N-[(2-methylcyclopropyl)methyl]benzenesulfonamide
CID 113464097
2,5-dibromo-4-methyl-N-(piperidin-2-ylmethyl)benzenesulfonamide
CID 81326902
3-amino-4-bromo-N-(oxan-3-ylmethyl)benzenesulfonamide
CID 115329018
2,5-dibromo-4-methyl-N-(morpholin-2-ylmethyl)benzenesulfonamide
CID 115323952
2,5-dibromo-4-methyl-N-[2-(oxan-2-yl)ethyl]benzenesulfonamide
CID 103990940
N-(oxan-3-ylmethyl)benzenesulfonamide
CID 47320394
2,5-dibromo-4-methyl-N-(2-piperidin-3-ylethyl)benzenesulfonamide
CID 81319102

Frequently Asked Questions

What is the IUPAC name of 2,5-dibromo-4-methyl-N-(oxan-3-ylmethyl)benzenesulfonamide?
The IUPAC name of 2,5-dibromo-4-methyl-N-(oxan-3-ylmethyl)benzenesulfonamide (CID 80708344) is 2,5-dibromo-4-methyl-N-(oxan-3-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 2,5-dibromo-4-methyl-N-(oxan-3-ylmethyl)benzenesulfonamide?
The canonical SMILES for 2,5-dibromo-4-methyl-N-(oxan-3-ylmethyl)benzenesulfonamide is Cc1cc(Br)c(S(=O)(=O)NCC2CCCOC2)cc1Br.
What is the InChIKey of 2,5-dibromo-4-methyl-N-(oxan-3-ylmethyl)benzenesulfonamide?
The InChIKey is JNTXLKYCUVDAMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Br2NO3S/c1-9-5-12(15)13(6-11(9)14)20(17,18)16-7-10-3-2-4-19-8-10/h5-6,10,16H,2-4,7-8H2,1H3.
What are the key properties of 2,5-dibromo-4-methyl-N-(oxan-3-ylmethyl)benzenesulfonamide?
2,5-dibromo-4-methyl-N-(oxan-3-ylmethyl)benzenesulfonamide has a molecular weight of 427.16 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibromo-4-methyl-N-(oxan-3-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 80708344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).