2-bromo-N-(2-cyclobutylethyl)-5-(hydroxymethyl)-3-methylbenzenesulfonamide

C14H20BrNO3S — CID 114363296

IUPAC2-bromo-N-(2-cyclobutylethyl)-5-(hydroxymethyl)-3-methylbenzenesulfonamide
SMILESCc1cc(CO)cc(S(=O)(=O)NCCC2CCC2)c1Br
InChIInChI=1S/C14H20BrNO3S/c1-10-7-12(9-17)8-13(14(10)15)20(18,19)16-6-5-11-3-2-4-11/h7-8,11,16-17H,2-6,9H2,1H3
InChIKeyGECSJNUEBYBSMD-UHFFFAOYSA-N
MW362.29 g/mol
LogP2.72
Rot. Bonds6

About 2-bromo-N-(2-cyclobutylethyl)-5-(hydroxymethyl)-3-methylbenzenesulfonamide

2-bromo-N-(2-cyclobutylethyl)-5-(hydroxymethyl)-3-methylbenzenesulfonamide (PubChem CID 114363296) has the molecular formula C14H20BrNO3S and a molecular weight of 362.29 g/mol. Its IUPAC name is 2-bromo-N-(2-cyclobutylethyl)-5-(hydroxymethyl)-3-methylbenzenesulfonamide.

Molecular Properties

Compound Name2-bromo-N-(2-cyclobutylethyl)-5-(hydroxymethyl)-3-methylbenzenesulfonamide
PubChem CID114363296
Molecular FormulaC14H20BrNO3S
Molecular Weight362.29 g/mol
Exact Mass361.03
IUPAC Name2-bromo-N-(2-cyclobutylethyl)-5-(hydroxymethyl)-3-methylbenzenesulfonamide
SMILESCc1cc(CO)cc(S(=O)(=O)NCCC2CCC2)c1Br
InChIInChI=1S/C14H20BrNO3S/c1-10-7-12(9-17)8-13(14(10)15)20(18,19)16-6-5-11-3-2-4-11/h7-8,11,16-17H,2-6,9H2,1H3
InChIKeyGECSJNUEBYBSMD-UHFFFAOYSA-N
XLogP2.72
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.29
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-N-(2-cyclopropylpropyl)-5-(hydroxymethyl)-3-methylbenzenesulfonamide
CID 114363295
2-bromo-N-(cyclobutylmethyl)-5-(ethylaminomethyl)-3-methylbenzenesulfonamide
CID 106024958
4-(aminomethyl)-N-(2-cyclobutylethyl)-2-methylbenzenesulfonamide
CID 106997135
2-bromo-5-(hydroxymethyl)-3-methyl-N-(1-methylcyclopentyl)benzenesulfonamide
CID 114363214
N-(2-cyclobutylethyl)-2-methylbenzenesulfonamide
CID 115690445
2-bromo-5-(hydroxymethyl)-3-methyl-N-[1-(trifluoromethyl)cyclopropyl]benzenesulfonamide
CID 106218435
2-bromo-5-[(cyclopropylamino)methyl]-3-methyl-N-propylbenzenesulfonamide
CID 114364308
2-bromo-N-(furan-2-ylmethyl)-5-(hydroxymethyl)-3-methylbenzenesulfonamide
CID 114363027
N-(2-cyclobutylethyl)-4-(ethylamino)-2,6-dimethylbenzenesulfonamide
CID 107329148
3-amino-N-(2-cyclobutylethyl)-2,5-diethylbenzenesulfonamide
CID 107406958
2-bromo-5-(hydroxymethyl)-3-methyl-N-(1,2-oxazol-5-ylmethyl)benzenesulfonamide
CID 106423616
4-bromo-3-(2-hydroxyethylsulfamoyl)-5-methylbenzoic acid
CID 114361339

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(2-cyclobutylethyl)-5-(hydroxymethyl)-3-methylbenzenesulfonamide?
The IUPAC name of 2-bromo-N-(2-cyclobutylethyl)-5-(hydroxymethyl)-3-methylbenzenesulfonamide (CID 114363296) is 2-bromo-N-(2-cyclobutylethyl)-5-(hydroxymethyl)-3-methylbenzenesulfonamide.
What is the SMILES notation for 2-bromo-N-(2-cyclobutylethyl)-5-(hydroxymethyl)-3-methylbenzenesulfonamide?
The canonical SMILES for 2-bromo-N-(2-cyclobutylethyl)-5-(hydroxymethyl)-3-methylbenzenesulfonamide is Cc1cc(CO)cc(S(=O)(=O)NCCC2CCC2)c1Br.
What is the InChIKey of 2-bromo-N-(2-cyclobutylethyl)-5-(hydroxymethyl)-3-methylbenzenesulfonamide?
The InChIKey is GECSJNUEBYBSMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO3S/c1-10-7-12(9-17)8-13(14(10)15)20(18,19)16-6-5-11-3-2-4-11/h7-8,11,16-17H,2-6,9H2,1H3.
What are the key properties of 2-bromo-N-(2-cyclobutylethyl)-5-(hydroxymethyl)-3-methylbenzenesulfonamide?
2-bromo-N-(2-cyclobutylethyl)-5-(hydroxymethyl)-3-methylbenzenesulfonamide has a molecular weight of 362.29 g/mol, XLogP of 2.72, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(2-cyclobutylethyl)-5-(hydroxymethyl)-3-methylbenzenesulfonamide is sourced from PubChem (CID 114363296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).