2-bromo-5-(hydroxymethyl)-N-(2-methoxyethyl)-N-propan-2-ylbenzenesulfonamide

C13H20BrNO4S — CID 82953173

IUPAC2-bromo-5-(hydroxymethyl)-N-(2-methoxyethyl)-N-propan-2-ylbenzenesulfonamide
SMILESCOCCN(C(C)C)S(=O)(=O)c1cc(CO)ccc1Br
InChIInChI=1S/C13H20BrNO4S/c1-10(2)15(6-7-19-3)20(17,18)13-8-11(9-16)4-5-12(13)14/h4-5,8,10,16H,6-7,9H2,1-3H3
InChIKeyVOBVKXOJYXAOJW-UHFFFAOYSA-N
MW366.28 g/mol
LogP1.99
Rot. Bonds7

About 2-bromo-5-(hydroxymethyl)-N-(2-methoxyethyl)-N-propan-2-ylbenzenesulfonamide

2-bromo-5-(hydroxymethyl)-N-(2-methoxyethyl)-N-propan-2-ylbenzenesulfonamide (PubChem CID 82953173) has the molecular formula C13H20BrNO4S and a molecular weight of 366.28 g/mol. Its IUPAC name is 2-bromo-5-(hydroxymethyl)-N-(2-methoxyethyl)-N-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name2-bromo-5-(hydroxymethyl)-N-(2-methoxyethyl)-N-propan-2-ylbenzenesulfonamide
PubChem CID82953173
Molecular FormulaC13H20BrNO4S
Molecular Weight366.28 g/mol
Exact Mass365.03
IUPAC Name2-bromo-5-(hydroxymethyl)-N-(2-methoxyethyl)-N-propan-2-ylbenzenesulfonamide
SMILESCOCCN(C(C)C)S(=O)(=O)c1cc(CO)ccc1Br
InChIInChI=1S/C13H20BrNO4S/c1-10(2)15(6-7-19-3)20(17,18)13-8-11(9-16)4-5-12(13)14/h4-5,8,10,16H,6-7,9H2,1-3H3
InChIKeyVOBVKXOJYXAOJW-UHFFFAOYSA-N
XLogP1.99
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.28
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-bromo-5-(chloromethyl)-N-(2-methoxyethyl)-3-methyl-N-propan-2-ylbenzenesulfonamide
CID 114363699
4-(aminomethyl)-N-(2-methoxyethyl)-2-methyl-N-propan-2-ylbenzenesulfonamide
CID 106997085
2-[2-methoxyethyl(propan-2-yl)sulfamoyl]benzoic acid
CID 82949234
2,5-dibromo-N-(3-bromopropyl)-N-propan-2-ylbenzenesulfonamide
CID 80672347
methyl 2-[2-methoxyethyl(propan-2-yl)sulfamoyl]benzoate
CID 102920579
4-amino-2-[2-methoxyethyl(propan-2-yl)sulfamoyl]benzoic acid
CID 102931550
5-amino-N-(2-methoxyethyl)-2-methyl-N-propan-2-ylbenzenesulfonamide
CID 82948618
3-bromo-N-(2-methoxyethyl)-N-propan-2-ylbenzenesulfonamide
CID 82959752
2,4-dibromo-N-butan-2-yl-N-(2-methoxyethyl)benzenesulfonamide
CID 61061226
2-fluoro-4-(hydroxymethyl)-N-(2-methoxyethyl)-N-(2-methylpropyl)benzenesulfonamide
CID 79178570
4-[2-methoxyethyl(propan-2-yl)sulfamoyl]-5-methylthiophene-2-carboxylic acid
CID 82948456
2-amino-4-fluoro-N-(2-methoxyethyl)-N-propan-2-ylbenzenesulfonamide
CID 82948431

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(hydroxymethyl)-N-(2-methoxyethyl)-N-propan-2-ylbenzenesulfonamide?
The IUPAC name of 2-bromo-5-(hydroxymethyl)-N-(2-methoxyethyl)-N-propan-2-ylbenzenesulfonamide (CID 82953173) is 2-bromo-5-(hydroxymethyl)-N-(2-methoxyethyl)-N-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for 2-bromo-5-(hydroxymethyl)-N-(2-methoxyethyl)-N-propan-2-ylbenzenesulfonamide?
The canonical SMILES for 2-bromo-5-(hydroxymethyl)-N-(2-methoxyethyl)-N-propan-2-ylbenzenesulfonamide is COCCN(C(C)C)S(=O)(=O)c1cc(CO)ccc1Br.
What is the InChIKey of 2-bromo-5-(hydroxymethyl)-N-(2-methoxyethyl)-N-propan-2-ylbenzenesulfonamide?
The InChIKey is VOBVKXOJYXAOJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO4S/c1-10(2)15(6-7-19-3)20(17,18)13-8-11(9-16)4-5-12(13)14/h4-5,8,10,16H,6-7,9H2,1-3H3.
What are the key properties of 2-bromo-5-(hydroxymethyl)-N-(2-methoxyethyl)-N-propan-2-ylbenzenesulfonamide?
2-bromo-5-(hydroxymethyl)-N-(2-methoxyethyl)-N-propan-2-ylbenzenesulfonamide has a molecular weight of 366.28 g/mol, XLogP of 1.99, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(hydroxymethyl)-N-(2-methoxyethyl)-N-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 82953173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).