2-bromo-N,4-dimethyl-N-(oxan-3-ylmethyl)benzenesulfonamide

C14H20BrNO3S — CID 63706922

IUPAC2-bromo-N,4-dimethyl-N-(oxan-3-ylmethyl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)CC2CCCOC2)c(Br)c1
InChIInChI=1S/C14H20BrNO3S/c1-11-5-6-14(13(15)8-11)20(17,18)16(2)9-12-4-3-7-19-10-12/h5-6,8,12H,3-4,7,9-10H2,1-2H3
InChIKeyUMCMFJUIXOYZGZ-UHFFFAOYSA-N
MW362.29 g/mol
LogP2.80
Rot. Bonds4

About 2-bromo-N,4-dimethyl-N-(oxan-3-ylmethyl)benzenesulfonamide

2-bromo-N,4-dimethyl-N-(oxan-3-ylmethyl)benzenesulfonamide (PubChem CID 63706922) has the molecular formula C14H20BrNO3S and a molecular weight of 362.29 g/mol. Its IUPAC name is 2-bromo-N,4-dimethyl-N-(oxan-3-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-N,4-dimethyl-N-(oxan-3-ylmethyl)benzenesulfonamide
PubChem CID63706922
Molecular FormulaC14H20BrNO3S
Molecular Weight362.29 g/mol
Exact Mass361.03
IUPAC Name2-bromo-N,4-dimethyl-N-(oxan-3-ylmethyl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)CC2CCCOC2)c(Br)c1
InChIInChI=1S/C14H20BrNO3S/c1-11-5-6-14(13(15)8-11)20(17,18)16(2)9-12-4-3-7-19-10-12/h5-6,8,12H,3-4,7,9-10H2,1-2H3
InChIKeyUMCMFJUIXOYZGZ-UHFFFAOYSA-N
XLogP2.80
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.29
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-N,5-dimethyl-N-[[(3R)-oxolan-3-yl]methyl]benzenesulfonamide
CID 97330561
3-amino-N,2,5-trimethyl-N-(oxan-3-ylmethyl)benzenesulfonamide
CID 79884606
2-bromo-N-methyl-N-(oxolan-3-ylmethyl)benzenesulfonamide
CID 91915497
2-bromo-N-(cyclobutylmethyl)-4-fluoro-N-methylbenzenesulfonamide
CID 62854427
4-amino-2-bromo-N-(cyclopentylmethyl)-N-methylbenzenesulfonamide
CID 63631384
5-amino-2-fluoro-N,3-dimethyl-N-(oxan-3-ylmethyl)benzenesulfonamide
CID 80641939
2-bromo-4-fluoro-N-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide
CID 63707428
3-amino-N,4,5-trimethyl-N-(oxan-3-ylmethyl)benzenesulfonamide
CID 63725570
6-amino-N,2,3-trimethyl-N-(oxan-3-ylmethyl)benzenesulfonamide
CID 63727637
5-fluoro-N,2-dimethyl-N-(oxolan-3-ylmethyl)benzenesulfonamide
CID 110875822
2-bromo-N-[(4-hydroxyoxan-4-yl)methyl]-N,4-dimethylbenzenesulfonamide
CID 114951833
4-amino-2-bromo-N-ethyl-N-(oxolan-3-ylmethyl)benzenesulfonamide
CID 61140278

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N,4-dimethyl-N-(oxan-3-ylmethyl)benzenesulfonamide?
The IUPAC name of 2-bromo-N,4-dimethyl-N-(oxan-3-ylmethyl)benzenesulfonamide (CID 63706922) is 2-bromo-N,4-dimethyl-N-(oxan-3-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 2-bromo-N,4-dimethyl-N-(oxan-3-ylmethyl)benzenesulfonamide?
The canonical SMILES for 2-bromo-N,4-dimethyl-N-(oxan-3-ylmethyl)benzenesulfonamide is Cc1ccc(S(=O)(=O)N(C)CC2CCCOC2)c(Br)c1.
What is the InChIKey of 2-bromo-N,4-dimethyl-N-(oxan-3-ylmethyl)benzenesulfonamide?
The InChIKey is UMCMFJUIXOYZGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO3S/c1-11-5-6-14(13(15)8-11)20(17,18)16(2)9-12-4-3-7-19-10-12/h5-6,8,12H,3-4,7,9-10H2,1-2H3.
What are the key properties of 2-bromo-N,4-dimethyl-N-(oxan-3-ylmethyl)benzenesulfonamide?
2-bromo-N,4-dimethyl-N-(oxan-3-ylmethyl)benzenesulfonamide has a molecular weight of 362.29 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N,4-dimethyl-N-(oxan-3-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 63706922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).