2-bromo-N-[(4-hydroxyoxan-4-yl)methyl]-N,4-dimethylbenzenesulfonamide

C14H20BrNO4S — CID 114951833

IUPAC2-bromo-N-[(4-hydroxyoxan-4-yl)methyl]-N,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)CC2(O)CCOCC2)c(Br)c1
InChIInChI=1S/C14H20BrNO4S/c1-11-3-4-13(12(15)9-11)21(18,19)16(2)10-14(17)5-7-20-8-6-14/h3-4,9,17H,5-8,10H2,1-2H3
InChIKeyHULIRJKHYBUCRM-UHFFFAOYSA-N
MW378.29 g/mol
LogP1.92
Rot. Bonds4

About 2-bromo-N-[(4-hydroxyoxan-4-yl)methyl]-N,4-dimethylbenzenesulfonamide

2-bromo-N-[(4-hydroxyoxan-4-yl)methyl]-N,4-dimethylbenzenesulfonamide (PubChem CID 114951833) has the molecular formula C14H20BrNO4S and a molecular weight of 378.29 g/mol. Its IUPAC name is 2-bromo-N-[(4-hydroxyoxan-4-yl)methyl]-N,4-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name2-bromo-N-[(4-hydroxyoxan-4-yl)methyl]-N,4-dimethylbenzenesulfonamide
PubChem CID114951833
Molecular FormulaC14H20BrNO4S
Molecular Weight378.29 g/mol
Exact Mass377.03
IUPAC Name2-bromo-N-[(4-hydroxyoxan-4-yl)methyl]-N,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)CC2(O)CCOCC2)c(Br)c1
InChIInChI=1S/C14H20BrNO4S/c1-11-3-4-13(12(15)9-11)21(18,19)16(2)10-14(17)5-7-20-8-6-14/h3-4,9,17H,5-8,10H2,1-2H3
InChIKeyHULIRJKHYBUCRM-UHFFFAOYSA-N
XLogP1.92
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.29
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-bromo-N-[(4-hydroxyoxan-4-yl)methyl]-N,4-dimethylbenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-fluoro-N-[(4-hydroxyoxan-4-yl)methyl]-N,2-dimethylbenzenesulfonamide
CID 114951847
4-chloro-2-fluoro-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylbenzenesulfonamide
CID 114951831
N-[(4-hydroxyoxan-4-yl)methyl]-N,4,5-trimethylthiophene-2-sulfonamide
CID 139012579
2-bromo-N-(2-hydroxyethyl)-N,4-dimethylbenzenesulfonamide
CID 60962319
2-bromo-N-[(4-hydroxyoxan-4-yl)methyl]-N,5-dimethylbenzamide
CID 114949584
N-[(4-hydroxyoxan-4-yl)methyl]-N-methyl-2-(methylamino)benzenesulfonamide
CID 114953048
3-fluoro-N-[(4-hydroxyoxan-4-yl)methyl]-N,4-dimethylbenzenesulfonamide
CID 114951868
N-[(1-hydroxycyclopentyl)methyl]-2-methoxy-N,5-dimethylbenzenesulfonamide
CID 114951772
2-bromo-N,4-dimethyl-N-(oxan-3-ylmethyl)benzenesulfonamide
CID 63706922
2-amino-N-[(4-hydroxyoxan-4-yl)methyl]-N,6-dimethylbenzenesulfonamide
CID 114947189
4-bromo-2-fluoro-N-[(1-hydroxycyclopentyl)methyl]-N-methylbenzenesulfonamide
CID 114386523
4-[(4-hydroxyoxan-4-yl)methyl-methylsulfamoyl]-1H-pyrrole-2-carboxylic acid
CID 114948672

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(4-hydroxyoxan-4-yl)methyl]-N,4-dimethylbenzenesulfonamide?
The IUPAC name of 2-bromo-N-[(4-hydroxyoxan-4-yl)methyl]-N,4-dimethylbenzenesulfonamide (CID 114951833) is 2-bromo-N-[(4-hydroxyoxan-4-yl)methyl]-N,4-dimethylbenzenesulfonamide.
What is the SMILES notation for 2-bromo-N-[(4-hydroxyoxan-4-yl)methyl]-N,4-dimethylbenzenesulfonamide?
The canonical SMILES for 2-bromo-N-[(4-hydroxyoxan-4-yl)methyl]-N,4-dimethylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N(C)CC2(O)CCOCC2)c(Br)c1.
What is the InChIKey of 2-bromo-N-[(4-hydroxyoxan-4-yl)methyl]-N,4-dimethylbenzenesulfonamide?
The InChIKey is HULIRJKHYBUCRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO4S/c1-11-3-4-13(12(15)9-11)21(18,19)16(2)10-14(17)5-7-20-8-6-14/h3-4,9,17H,5-8,10H2,1-2H3.
What are the key properties of 2-bromo-N-[(4-hydroxyoxan-4-yl)methyl]-N,4-dimethylbenzenesulfonamide?
2-bromo-N-[(4-hydroxyoxan-4-yl)methyl]-N,4-dimethylbenzenesulfonamide has a molecular weight of 378.29 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(4-hydroxyoxan-4-yl)methyl]-N,4-dimethylbenzenesulfonamide is sourced from PubChem (CID 114951833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).