4-bromo-N-[(1-hydroxycyclobutyl)methyl]-N-methylbenzenesulfonamide

C12H16BrNO3S — CID 122141769

IUPAC4-bromo-N-[(1-hydroxycyclobutyl)methyl]-N-methylbenzenesulfonamide
SMILESCN(CC1(O)CCC1)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C12H16BrNO3S/c1-14(9-12(15)7-2-8-12)18(16,17)11-5-3-10(13)4-6-11/h3-6,15H,2,7-9H2,1H3
InChIKeyIBNGXBYFGXOJOK-UHFFFAOYSA-N
MW334.24 g/mol
LogP1.98
Rot. Bonds4

About 4-bromo-N-[(1-hydroxycyclobutyl)methyl]-N-methylbenzenesulfonamide

4-bromo-N-[(1-hydroxycyclobutyl)methyl]-N-methylbenzenesulfonamide (PubChem CID 122141769) has the molecular formula C12H16BrNO3S and a molecular weight of 334.24 g/mol. Its IUPAC name is 4-bromo-N-[(1-hydroxycyclobutyl)methyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[(1-hydroxycyclobutyl)methyl]-N-methylbenzenesulfonamide
PubChem CID122141769
Molecular FormulaC12H16BrNO3S
Molecular Weight334.24 g/mol
Exact Mass333.00
IUPAC Name4-bromo-N-[(1-hydroxycyclobutyl)methyl]-N-methylbenzenesulfonamide
SMILESCN(CC1(O)CCC1)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C12H16BrNO3S/c1-14(9-12(15)7-2-8-12)18(16,17)11-5-3-10(13)4-6-11/h3-6,15H,2,7-9H2,1H3
InChIKeyIBNGXBYFGXOJOK-UHFFFAOYSA-N
XLogP1.98
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.24
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-amino-N-[(1-hydroxycyclopentyl)methyl]-N,3-dimethylbenzenesulfonamide
CID 114947166
4-bromo-2-fluoro-N-[(1-hydroxycyclopentyl)methyl]-N-methylbenzenesulfonamide
CID 114386523
4-[(1-hydroxycyclopentyl)methyl-methylsulfamoyl]-1-methylpyrrole-2-carboxamide
CID 115867593
4-[[benzenesulfonyl(methyl)amino]methyl]-4-hydroxypiperidine-1-carboxylic acid
CID 126527358
N-[(3-hydroxypyrrolidin-3-yl)methyl]-N,4-dimethylbenzenesulfonamide
CID 114760033
2-[(4-bromophenyl)sulfonyl-methylamino]-N-methyl-N-(2-methylcyclohexyl)acetamide
CID 60507297
3-[(1-hydroxycyclopentyl)methyl-methylsulfamoyl]benzenecarbothioamide
CID 114949421
4-bromo-N-methyl-N-[[(2S)-oxiran-2-yl]methyl]benzenesulfonamide
CID 87253100
4-bromo-N-methyl-N-(oxiran-2-ylmethyl)benzenesulfonamide
CID 87253101
4-bromo-N-methyl-N-(2-methylcyclohexyl)benzenesulfonamide
CID 47165024
5-bromo-2-hydrazinyl-N-[(1-hydroxycyclopentyl)methyl]-N-methylpyridine-3-sulfonamide
CID 114950111
3-fluoro-N-[(4-hydroxyoxan-4-yl)methyl]-N,4-dimethylbenzenesulfonamide
CID 114951868

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(1-hydroxycyclobutyl)methyl]-N-methylbenzenesulfonamide?
The IUPAC name of 4-bromo-N-[(1-hydroxycyclobutyl)methyl]-N-methylbenzenesulfonamide (CID 122141769) is 4-bromo-N-[(1-hydroxycyclobutyl)methyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[(1-hydroxycyclobutyl)methyl]-N-methylbenzenesulfonamide?
The canonical SMILES for 4-bromo-N-[(1-hydroxycyclobutyl)methyl]-N-methylbenzenesulfonamide is CN(CC1(O)CCC1)S(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[(1-hydroxycyclobutyl)methyl]-N-methylbenzenesulfonamide?
The InChIKey is IBNGXBYFGXOJOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO3S/c1-14(9-12(15)7-2-8-12)18(16,17)11-5-3-10(13)4-6-11/h3-6,15H,2,7-9H2,1H3.
What are the key properties of 4-bromo-N-[(1-hydroxycyclobutyl)methyl]-N-methylbenzenesulfonamide?
4-bromo-N-[(1-hydroxycyclobutyl)methyl]-N-methylbenzenesulfonamide has a molecular weight of 334.24 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(1-hydroxycyclobutyl)methyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 122141769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).