4-bromo-3-methoxy-N-(oxolan-2-ylmethyl)benzenesulfonamide

C12H16BrNO4S — CID 2967761

IUPAC4-bromo-3-methoxy-N-(oxolan-2-ylmethyl)benzenesulfonamide
SMILESCOc1cc(S(=O)(=O)NCC2CCCO2)ccc1Br
InChIInChI=1S/C12H16BrNO4S/c1-17-12-7-10(4-5-11(12)13)19(15,16)14-8-9-3-2-6-18-9/h4-5,7,9,14H,2-3,6,8H2,1H3
InChIKeyNHEAOGGPJAULKJ-UHFFFAOYSA-N
MW350.23 g/mol
LogP1.91
Rot. Bonds5

About 4-bromo-3-methoxy-N-(oxolan-2-ylmethyl)benzenesulfonamide

4-bromo-3-methoxy-N-(oxolan-2-ylmethyl)benzenesulfonamide (PubChem CID 2967761) has the molecular formula C12H16BrNO4S and a molecular weight of 350.23 g/mol. Its IUPAC name is 4-bromo-3-methoxy-N-(oxolan-2-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-3-methoxy-N-(oxolan-2-ylmethyl)benzenesulfonamide
PubChem CID2967761
Molecular FormulaC12H16BrNO4S
Molecular Weight350.23 g/mol
Exact Mass349.00
IUPAC Name4-bromo-3-methoxy-N-(oxolan-2-ylmethyl)benzenesulfonamide
SMILESCOc1cc(S(=O)(=O)NCC2CCCO2)ccc1Br
InChIInChI=1S/C12H16BrNO4S/c1-17-12-7-10(4-5-11(12)13)19(15,16)14-8-9-3-2-6-18-9/h4-5,7,9,14H,2-3,6,8H2,1H3
InChIKeyNHEAOGGPJAULKJ-UHFFFAOYSA-N
XLogP1.91
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.23
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,5-Dimethoxy-N-(tetrahydro-furan-2-ylmethyl)-benzenesulfonamide
CID 2868443
[(3-Ethoxy-4-fluorophenyl)sulfonyl](oxolan-2-ylmethyl)amine
CID 2969472
3-bromo-N-cyclopentyl-4-methoxybenzenesulfonamide
CID 765790
4-bromo-N,N-diethyl-3-methoxybenzenesulfonamide
CID 850059
4-bromo-N-ethyl-3-methoxybenzenesulfonamide
CID 850060
4-bromo-3-ethoxy-N,N-diethylbenzenesulfonamide
CID 850071
4-ethoxy-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 3154669
4-bromo-3-ethoxy-N-(2-morpholin-4-ylethyl)benzenesulfonamide
CID 6461465
4-bromo-N-[2-(cyclohexen-1-yl)ethyl]-3-methoxybenzenesulfonamide
CID 8721896
[(5-Bromo-2-ethoxyphenyl)sulfonyl](oxolan-2-ylmethyl)amine
CID 16004591
4-bromo-3-methoxy-N,N-dipropylbenzenesulfonamide
CID 16807445
[(4-Bromo-5-methoxy-2-methylphenyl)sulfonyl](oxolan-2-ylmethyl)amine
CID 20102990

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-methoxy-N-(oxolan-2-ylmethyl)benzenesulfonamide?
The IUPAC name of 4-bromo-3-methoxy-N-(oxolan-2-ylmethyl)benzenesulfonamide (CID 2967761) is 4-bromo-3-methoxy-N-(oxolan-2-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 4-bromo-3-methoxy-N-(oxolan-2-ylmethyl)benzenesulfonamide?
The canonical SMILES for 4-bromo-3-methoxy-N-(oxolan-2-ylmethyl)benzenesulfonamide is COc1cc(S(=O)(=O)NCC2CCCO2)ccc1Br.
What is the InChIKey of 4-bromo-3-methoxy-N-(oxolan-2-ylmethyl)benzenesulfonamide?
The InChIKey is NHEAOGGPJAULKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO4S/c1-17-12-7-10(4-5-11(12)13)19(15,16)14-8-9-3-2-6-18-9/h4-5,7,9,14H,2-3,6,8H2,1H3.
What are the key properties of 4-bromo-3-methoxy-N-(oxolan-2-ylmethyl)benzenesulfonamide?
4-bromo-3-methoxy-N-(oxolan-2-ylmethyl)benzenesulfonamide has a molecular weight of 350.23 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-methoxy-N-(oxolan-2-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 2967761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).