5-bromo-2-methoxy-N-(2-oxothiolan-3-yl)benzenesulfonamide

C11H12BrNO4S2 — CID 25040467

IUPAC5-bromo-2-methoxy-N-(2-oxothiolan-3-yl)benzenesulfonamide
SMILESCOc1ccc(Br)cc1S(=O)(=O)NC1CCSC1=O
InChIInChI=1S/C11H12BrNO4S2/c1-17-9-3-2-7(12)6-10(9)19(15,16)13-8-4-5-18-11(8)14/h2-3,6,8,13H,4-5H2,1H3
InChIKeyPMERBAFQDMJJJU-UHFFFAOYSA-N
MW366.26 g/mol
LogP1.77
Rot. Bonds4

About 5-bromo-2-methoxy-N-(2-oxothiolan-3-yl)benzenesulfonamide

5-bromo-2-methoxy-N-(2-oxothiolan-3-yl)benzenesulfonamide (PubChem CID 25040467) has the molecular formula C11H12BrNO4S2 and a molecular weight of 366.26 g/mol. Its IUPAC name is 5-bromo-2-methoxy-N-(2-oxothiolan-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name5-bromo-2-methoxy-N-(2-oxothiolan-3-yl)benzenesulfonamide
PubChem CID25040467
Molecular FormulaC11H12BrNO4S2
Molecular Weight366.26 g/mol
Exact Mass364.94
IUPAC Name5-bromo-2-methoxy-N-(2-oxothiolan-3-yl)benzenesulfonamide
SMILESCOc1ccc(Br)cc1S(=O)(=O)NC1CCSC1=O
InChIInChI=1S/C11H12BrNO4S2/c1-17-9-3-2-7(12)6-10(9)19(15,16)13-8-4-5-18-11(8)14/h2-3,6,8,13H,4-5H2,1H3
InChIKeyPMERBAFQDMJJJU-UHFFFAOYSA-N
XLogP1.77
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.26
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-N-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-2-methoxybenzenesulfonamide
CID 25472037
N-(2-aminocyclohexyl)-5-bromo-2-methoxybenzenesulfonamide
CID 61038243
5-bromo-2-methoxy-N-(3-methylcyclobutyl)benzenesulfonamide
CID 113248092
5-bromo-N-[(1S)-1-cyclopropylethyl]-2-methoxybenzenesulfonamide
CID 8817191
5-bromo-2-methoxy-N-(thian-4-ylmethyl)benzenesulfonamide
CID 115625397
5-bromo-N-(2,3-dihydro-1H-inden-2-yl)-2-methoxybenzenesulfonamide
CID 3314811
5-bromo-2-methoxy-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide
CID 80602276
N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-2-methoxy-5-methylbenzenesulfonamide
CID 8799527
5-bromo-2-methoxy-N-(3-methoxy-2,2-dimethylcyclobutyl)benzenesulfonamide
CID 103743726
trans-(1S,2S)-2-[(5-bromo-2-methoxyphenyl)sulfonylamino]cyclohexane-1-carboxamide
CID 95789130
2,4-difluoro-N-(2-oxothiolan-3-yl)benzenesulfonamide
CID 25048136
1-(5-bromo-2-methoxyphenyl)sulfonylbicyclo[1.1.1]pentane
CID 165437914

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methoxy-N-(2-oxothiolan-3-yl)benzenesulfonamide?
The IUPAC name of 5-bromo-2-methoxy-N-(2-oxothiolan-3-yl)benzenesulfonamide (CID 25040467) is 5-bromo-2-methoxy-N-(2-oxothiolan-3-yl)benzenesulfonamide.
What is the SMILES notation for 5-bromo-2-methoxy-N-(2-oxothiolan-3-yl)benzenesulfonamide?
The canonical SMILES for 5-bromo-2-methoxy-N-(2-oxothiolan-3-yl)benzenesulfonamide is COc1ccc(Br)cc1S(=O)(=O)NC1CCSC1=O.
What is the InChIKey of 5-bromo-2-methoxy-N-(2-oxothiolan-3-yl)benzenesulfonamide?
The InChIKey is PMERBAFQDMJJJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO4S2/c1-17-9-3-2-7(12)6-10(9)19(15,16)13-8-4-5-18-11(8)14/h2-3,6,8,13H,4-5H2,1H3.
What are the key properties of 5-bromo-2-methoxy-N-(2-oxothiolan-3-yl)benzenesulfonamide?
5-bromo-2-methoxy-N-(2-oxothiolan-3-yl)benzenesulfonamide has a molecular weight of 366.26 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-methoxy-N-(2-oxothiolan-3-yl)benzenesulfonamide is sourced from PubChem (CID 25040467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).