2-bromo-4,6-difluoro-N-(2-thiomorpholin-4-ylethyl)benzenesulfonamide

C12H15BrF2N2O2S2 — CID 106326852

IUPAC2-bromo-4,6-difluoro-N-(2-thiomorpholin-4-ylethyl)benzenesulfonamide
SMILESO=S(=O)(NCCN1CCSCC1)c1c(F)cc(F)cc1Br
InChIInChI=1S/C12H15BrF2N2O2S2/c13-10-7-9(14)8-11(15)12(10)21(18,19)16-1-2-17-3-5-20-6-4-17/h7-8,16H,1-6H2
InChIKeyPSZUQZISKYIBLO-UHFFFAOYSA-N
MW401.30 g/mol
LogP2.05
Rot. Bonds5

About 2-bromo-4,6-difluoro-N-(2-thiomorpholin-4-ylethyl)benzenesulfonamide

2-bromo-4,6-difluoro-N-(2-thiomorpholin-4-ylethyl)benzenesulfonamide (PubChem CID 106326852) has the molecular formula C12H15BrF2N2O2S2 and a molecular weight of 401.30 g/mol. Its IUPAC name is 2-bromo-4,6-difluoro-N-(2-thiomorpholin-4-ylethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-4,6-difluoro-N-(2-thiomorpholin-4-ylethyl)benzenesulfonamide
PubChem CID106326852
Molecular FormulaC12H15BrF2N2O2S2
Molecular Weight401.30 g/mol
Exact Mass399.97
IUPAC Name2-bromo-4,6-difluoro-N-(2-thiomorpholin-4-ylethyl)benzenesulfonamide
SMILESO=S(=O)(NCCN1CCSCC1)c1c(F)cc(F)cc1Br
InChIInChI=1S/C12H15BrF2N2O2S2/c13-10-7-9(14)8-11(15)12(10)21(18,19)16-1-2-17-3-5-20-6-4-17/h7-8,16H,1-6H2
InChIKeyPSZUQZISKYIBLO-UHFFFAOYSA-N
XLogP2.05
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.30
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-6-fluoro-N-(2-thiomorpholin-4-ylethyl)benzenesulfonamide
CID 106324656
2-bromo-4,6-difluoro-N-(2-pyrazol-1-ylethyl)benzenesulfonamide
CID 61461737
2,4,6-trifluoro-N-(2-piperazin-1-ylethyl)benzenesulfonamide;dihydrochloride
CID 119966401
N-[2-[(2-bromo-4,6-difluorophenyl)sulfonylamino]ethyl]cyclopropanecarboxamide
CID 115572292
3-[(2-bromo-4,6-difluorophenyl)sulfonylamino]propanoic acid
CID 43091467
3-amino-4-bromo-N-(2-thiomorpholin-4-ylethyl)benzenesulfonamide
CID 106324544
2-bromo-4,6-difluoro-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 60643600
2-bromo-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4,6-difluorobenzenesulfonamide;hydrochloride
CID 21092043
2-bromo-4,6-difluoro-N-[3-(propan-2-ylamino)propyl]benzenesulfonamide
CID 43606874
methyl 3-[(2-bromo-4,6-difluorophenyl)sulfonylamino]propanoate
CID 60639552
2-[(2-bromo-4,6-difluorophenyl)sulfonylamino]ethyl carbamate
CID 83203648
2-bromo-4,6-difluoro-N-[2-(2-methoxyethylamino)ethyl]benzenesulfonamide
CID 83040032

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4,6-difluoro-N-(2-thiomorpholin-4-ylethyl)benzenesulfonamide?
The IUPAC name of 2-bromo-4,6-difluoro-N-(2-thiomorpholin-4-ylethyl)benzenesulfonamide (CID 106326852) is 2-bromo-4,6-difluoro-N-(2-thiomorpholin-4-ylethyl)benzenesulfonamide.
What is the SMILES notation for 2-bromo-4,6-difluoro-N-(2-thiomorpholin-4-ylethyl)benzenesulfonamide?
The canonical SMILES for 2-bromo-4,6-difluoro-N-(2-thiomorpholin-4-ylethyl)benzenesulfonamide is O=S(=O)(NCCN1CCSCC1)c1c(F)cc(F)cc1Br.
What is the InChIKey of 2-bromo-4,6-difluoro-N-(2-thiomorpholin-4-ylethyl)benzenesulfonamide?
The InChIKey is PSZUQZISKYIBLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrF2N2O2S2/c13-10-7-9(14)8-11(15)12(10)21(18,19)16-1-2-17-3-5-20-6-4-17/h7-8,16H,1-6H2.
What are the key properties of 2-bromo-4,6-difluoro-N-(2-thiomorpholin-4-ylethyl)benzenesulfonamide?
2-bromo-4,6-difluoro-N-(2-thiomorpholin-4-ylethyl)benzenesulfonamide has a molecular weight of 401.30 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4,6-difluoro-N-(2-thiomorpholin-4-ylethyl)benzenesulfonamide is sourced from PubChem (CID 106326852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).