4-amino-2-bromo-N-ethyl-N-(oxolan-3-ylmethyl)benzenesulfonamide

C13H19BrN2O3S — CID 61140278

IUPAC4-amino-2-bromo-N-ethyl-N-(oxolan-3-ylmethyl)benzenesulfonamide
SMILESCCN(CC1CCOC1)S(=O)(=O)c1ccc(N)cc1Br
InChIInChI=1S/C13H19BrN2O3S/c1-2-16(8-10-5-6-19-9-10)20(17,18)13-4-3-11(15)7-12(13)14/h3-4,7,10H,2,5-6,8-9,15H2,1H3
InChIKeyLNZHBXRWDLUOPL-UHFFFAOYSA-N
MW363.28 g/mol
LogP2.08
Rot. Bonds5

About 4-amino-2-bromo-N-ethyl-N-(oxolan-3-ylmethyl)benzenesulfonamide

4-amino-2-bromo-N-ethyl-N-(oxolan-3-ylmethyl)benzenesulfonamide (PubChem CID 61140278) has the molecular formula C13H19BrN2O3S and a molecular weight of 363.28 g/mol. Its IUPAC name is 4-amino-2-bromo-N-ethyl-N-(oxolan-3-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-amino-2-bromo-N-ethyl-N-(oxolan-3-ylmethyl)benzenesulfonamide
PubChem CID61140278
Molecular FormulaC13H19BrN2O3S
Molecular Weight363.28 g/mol
Exact Mass362.03
IUPAC Name4-amino-2-bromo-N-ethyl-N-(oxolan-3-ylmethyl)benzenesulfonamide
SMILESCCN(CC1CCOC1)S(=O)(=O)c1ccc(N)cc1Br
InChIInChI=1S/C13H19BrN2O3S/c1-2-16(8-10-5-6-19-9-10)20(17,18)13-4-3-11(15)7-12(13)14/h3-4,7,10H,2,5-6,8-9,15H2,1H3
InChIKeyLNZHBXRWDLUOPL-UHFFFAOYSA-N
XLogP2.08
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.28
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2,5-dibromo-N-ethyl-N-(oxolan-3-ylmethyl)benzenesulfonamide
CID 47350790
3-amino-N-ethyl-2,4-difluoro-N-(oxolan-3-ylmethyl)benzenesulfonamide
CID 107343328
N-ethyl-N-[[(3R)-oxolan-3-yl]methyl]naphthalene-1-sulfonamide
CID 95974974
4-amino-2-bromo-N-(cyclopentylmethyl)-N-methylbenzenesulfonamide
CID 63631384
5-amino-N-ethyl-3-methyl-N-(oxolan-3-ylmethyl)imidazole-4-sulfonamide
CID 63980414
2-bromo-N,4-dimethyl-N-(oxan-3-ylmethyl)benzenesulfonamide
CID 63706922
4-amino-2,6-dibromo-N-(cyclobutylmethyl)-N-ethylbenzenesulfonamide
CID 107397037
2-bromo-N-methyl-N-(oxolan-3-ylmethyl)benzenesulfonamide
CID 91915497
3-acetyl-N-ethyl-N-(oxolan-3-ylmethyl)benzenesulfonamide
CID 61253542
4-amino-2-bromo-N-cyclohexyl-N-methylbenzenesulfonamide
CID 43255875
2,4-dibromo-N-(cyclopropylmethyl)-N-propylbenzenesulfonamide
CID 60531054
2-amino-N-(cyclopropylmethyl)-N-ethyl-4-fluorobenzenesulfonamide
CID 63955321

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-bromo-N-ethyl-N-(oxolan-3-ylmethyl)benzenesulfonamide?
The IUPAC name of 4-amino-2-bromo-N-ethyl-N-(oxolan-3-ylmethyl)benzenesulfonamide (CID 61140278) is 4-amino-2-bromo-N-ethyl-N-(oxolan-3-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 4-amino-2-bromo-N-ethyl-N-(oxolan-3-ylmethyl)benzenesulfonamide?
The canonical SMILES for 4-amino-2-bromo-N-ethyl-N-(oxolan-3-ylmethyl)benzenesulfonamide is CCN(CC1CCOC1)S(=O)(=O)c1ccc(N)cc1Br.
What is the InChIKey of 4-amino-2-bromo-N-ethyl-N-(oxolan-3-ylmethyl)benzenesulfonamide?
The InChIKey is LNZHBXRWDLUOPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O3S/c1-2-16(8-10-5-6-19-9-10)20(17,18)13-4-3-11(15)7-12(13)14/h3-4,7,10H,2,5-6,8-9,15H2,1H3.
What are the key properties of 4-amino-2-bromo-N-ethyl-N-(oxolan-3-ylmethyl)benzenesulfonamide?
4-amino-2-bromo-N-ethyl-N-(oxolan-3-ylmethyl)benzenesulfonamide has a molecular weight of 363.28 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-bromo-N-ethyl-N-(oxolan-3-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 61140278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).