5-bromo-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-methylbenzenesulfonamide

C12H16BrNO3S — CID 115455427

IUPAC5-bromo-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-methylbenzenesulfonamide
SMILESCc1ccc(Br)cc1S(=O)(=O)NCC1(CO)CC1
InChIInChI=1S/C12H16BrNO3S/c1-9-2-3-10(13)6-11(9)18(16,17)14-7-12(8-15)4-5-12/h2-3,6,14-15H,4-5,7-8H2,1H3
InChIKeyJPWLOQBDMYYKOO-UHFFFAOYSA-N
MW334.24 g/mol
LogP1.81
Rot. Bonds5

About 5-bromo-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-methylbenzenesulfonamide

5-bromo-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-methylbenzenesulfonamide (PubChem CID 115455427) has the molecular formula C12H16BrNO3S and a molecular weight of 334.24 g/mol. Its IUPAC name is 5-bromo-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-bromo-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-methylbenzenesulfonamide
PubChem CID115455427
Molecular FormulaC12H16BrNO3S
Molecular Weight334.24 g/mol
Exact Mass333.00
IUPAC Name5-bromo-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-methylbenzenesulfonamide
SMILESCc1ccc(Br)cc1S(=O)(=O)NCC1(CO)CC1
InChIInChI=1S/C12H16BrNO3S/c1-9-2-3-10(13)6-11(9)18(16,17)14-7-12(8-15)4-5-12/h2-3,6,14-15H,4-5,7-8H2,1H3
InChIKeyJPWLOQBDMYYKOO-UHFFFAOYSA-N
XLogP1.81
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.24
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-nitrobenzenesulfonamide
CID 115454534
5-chloro-N-[[1-(hydroxymethyl)cyclohexyl]methyl]-2-methylbenzenesulfonamide
CID 115755627
2-[(5-bromo-2-methylphenyl)sulfonylamino]acetic acid
CID 43240842
5-amino-4-bromo-N-[[1-(hydroxymethyl)cyclopentyl]methyl]-2-methylbenzenesulfonamide
CID 114625986
N-[[1-(hydroxymethyl)cyclopentyl]methyl]-2-methylbenzenesulfonamide
CID 110642394
5-amino-4-chloro-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-methylbenzenesulfonamide
CID 115454066
5-bromo-2-chloro-N-[[1-(hydroxymethyl)cyclopropyl]methyl]pyridine-3-sulfonamide
CID 113313207
2-bromo-N-[[1-(hydroxymethyl)cyclohexyl]methyl]-4-methylbenzenesulfonamide
CID 75431366
5-bromo-2-methyl-N-[2-(methylamino)ethyl]benzenesulfonamide
CID 62658357
5-bromo-2-methyl-N-(2-methylpropyl)benzenesulfonamide
CID 8777819
5-bromo-N-[(3-methoxyoxolan-3-yl)methyl]-2-methylbenzenesulfonamide
CID 104706001
5-bromo-N-[(2S)-2-hydroxypropyl]-2-methylbenzenesulfonamide
CID 83029794

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-methylbenzenesulfonamide?
The IUPAC name of 5-bromo-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-methylbenzenesulfonamide (CID 115455427) is 5-bromo-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-methylbenzenesulfonamide.
What is the SMILES notation for 5-bromo-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-methylbenzenesulfonamide?
The canonical SMILES for 5-bromo-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-methylbenzenesulfonamide is Cc1ccc(Br)cc1S(=O)(=O)NCC1(CO)CC1.
What is the InChIKey of 5-bromo-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-methylbenzenesulfonamide?
The InChIKey is JPWLOQBDMYYKOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO3S/c1-9-2-3-10(13)6-11(9)18(16,17)14-7-12(8-15)4-5-12/h2-3,6,14-15H,4-5,7-8H2,1H3.
What are the key properties of 5-bromo-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-methylbenzenesulfonamide?
5-bromo-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-methylbenzenesulfonamide has a molecular weight of 334.24 g/mol, XLogP of 1.81, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-methylbenzenesulfonamide is sourced from PubChem (CID 115455427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).