2-(benzenesulfonyl)-1-(3-bromo-4-methoxyphenyl)-2,2-difluoroethanamine;hydrochloride

C15H15BrClF2NO3S — CID 166525812

IUPAC2-(benzenesulfonyl)-1-(3-bromo-4-methoxyphenyl)-2,2-difluoroethanamine;hydrochloride
SMILESCOc1ccc(C(N)C(F)(F)S(=O)(=O)c2ccccc2)cc1Br.Cl
InChIInChI=1S/C15H14BrF2NO3S.ClH/c1-22-13-8-7-10(9-12(13)16)14(19)15(17,18)23(20,21)11-5-3-2-4-6-11;/h2-9,14H,19H2,1H3;1H
InChIKeySGLIMIULKXWJNC-UHFFFAOYSA-N
MW442.71 g/mol
LogP3.95
Rot. Bonds5

About 2-(benzenesulfonyl)-1-(3-bromo-4-methoxyphenyl)-2,2-difluoroethanamine;hydrochloride

2-(benzenesulfonyl)-1-(3-bromo-4-methoxyphenyl)-2,2-difluoroethanamine;hydrochloride (PubChem CID 166525812) has the molecular formula C15H15BrClF2NO3S and a molecular weight of 442.71 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-1-(3-bromo-4-methoxyphenyl)-2,2-difluoroethanamine;hydrochloride.

Molecular Properties

Compound Name2-(benzenesulfonyl)-1-(3-bromo-4-methoxyphenyl)-2,2-difluoroethanamine;hydrochloride
PubChem CID166525812
Molecular FormulaC15H15BrClF2NO3S
Molecular Weight442.71 g/mol
Exact Mass440.96
IUPAC Name2-(benzenesulfonyl)-1-(3-bromo-4-methoxyphenyl)-2,2-difluoroethanamine;hydrochloride
SMILESCOc1ccc(C(N)C(F)(F)S(=O)(=O)c2ccccc2)cc1Br.Cl
InChIInChI=1S/C15H14BrF2NO3S.ClH/c1-22-13-8-7-10(9-12(13)16)14(19)15(17,18)23(20,21)11-5-3-2-4-6-11;/h2-9,14H,19H2,1H3;1H
InChIKeySGLIMIULKXWJNC-UHFFFAOYSA-N
XLogP3.95
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.71
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-bromo-4-methoxyphenyl)-2,2,2-trifluoroethanesulfonamide
CID 114827602
methyl (3R)-3-amino-3-(3-bromo-4-methoxyphenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171241590
(1R)-1-(3-bromo-4-methoxyphenyl)-2-fluoroethanamine;hydrochloride
CID 171225474
4-benzhydryl-2-bromo-1-methoxybenzene
CID 12672614
(1R)-1-(3-bromo-4-methoxyphenyl)ethanamine
CID 7047696
bromo-(3-bromo-4-methoxyphenyl)methanamine
CID 116947586
(R)-(3-bromo-4-methoxyphenyl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride
CID 171248315
(R)-(3-bromo-4-methoxyphenyl)-thiophen-2-ylmethanamine;hydrochloride
CID 171225500
3-amino-3-(3-bromo-4-methoxyphenyl)propanoic acid;hydrochloride
CID 162344286
(1R,3S)-3-amino-1-(3-bromo-4-methoxyphenyl)-4,4,4-trifluorobutan-1-ol;hydrochloride
CID 171236925
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-(trifluoromethyl)benzenesulfonamide
CID 74658274
3-bromo-4-methoxy-N-[(2R)-2-phenylpropyl]benzenesulfonamide
CID 32945181

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-1-(3-bromo-4-methoxyphenyl)-2,2-difluoroethanamine;hydrochloride?
The IUPAC name of 2-(benzenesulfonyl)-1-(3-bromo-4-methoxyphenyl)-2,2-difluoroethanamine;hydrochloride (CID 166525812) is 2-(benzenesulfonyl)-1-(3-bromo-4-methoxyphenyl)-2,2-difluoroethanamine;hydrochloride.
What is the SMILES notation for 2-(benzenesulfonyl)-1-(3-bromo-4-methoxyphenyl)-2,2-difluoroethanamine;hydrochloride?
The canonical SMILES for 2-(benzenesulfonyl)-1-(3-bromo-4-methoxyphenyl)-2,2-difluoroethanamine;hydrochloride is COc1ccc(C(N)C(F)(F)S(=O)(=O)c2ccccc2)cc1Br.Cl.
What is the InChIKey of 2-(benzenesulfonyl)-1-(3-bromo-4-methoxyphenyl)-2,2-difluoroethanamine;hydrochloride?
The InChIKey is SGLIMIULKXWJNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrF2NO3S.ClH/c1-22-13-8-7-10(9-12(13)16)14(19)15(17,18)23(20,21)11-5-3-2-4-6-11;/h2-9,14H,19H2,1H3;1H.
What are the key properties of 2-(benzenesulfonyl)-1-(3-bromo-4-methoxyphenyl)-2,2-difluoroethanamine;hydrochloride?
2-(benzenesulfonyl)-1-(3-bromo-4-methoxyphenyl)-2,2-difluoroethanamine;hydrochloride has a molecular weight of 442.71 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-1-(3-bromo-4-methoxyphenyl)-2,2-difluoroethanamine;hydrochloride is sourced from PubChem (CID 166525812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).