5-bromo-N-[3-(1,3-dithiolan-2-yl)phenyl]thiophene-2-sulfonamide

C13H12BrNO2S4 — CID 27658375

IUPAC5-bromo-N-[3-(1,3-dithiolan-2-yl)phenyl]thiophene-2-sulfonamide
SMILESO=S(=O)(Nc1cccc(C2SCCS2)c1)c1ccc(Br)s1
InChIInChI=1S/C13H12BrNO2S4/c14-11-4-5-12(20-11)21(16,17)15-10-3-1-2-9(8-10)13-18-6-7-19-13/h1-5,8,13,15H,6-7H2
InChIKeyAXGZEAIYIZOGKP-UHFFFAOYSA-N
MW422.42 g/mol
LogP4.79
Rot. Bonds4

About 5-bromo-N-[3-(1,3-dithiolan-2-yl)phenyl]thiophene-2-sulfonamide

5-bromo-N-[3-(1,3-dithiolan-2-yl)phenyl]thiophene-2-sulfonamide (PubChem CID 27658375) has the molecular formula C13H12BrNO2S4 and a molecular weight of 422.42 g/mol. Its IUPAC name is 5-bromo-N-[3-(1,3-dithiolan-2-yl)phenyl]thiophene-2-sulfonamide.

Molecular Properties

Compound Name5-bromo-N-[3-(1,3-dithiolan-2-yl)phenyl]thiophene-2-sulfonamide
PubChem CID27658375
Molecular FormulaC13H12BrNO2S4
Molecular Weight422.42 g/mol
Exact Mass420.89
IUPAC Name5-bromo-N-[3-(1,3-dithiolan-2-yl)phenyl]thiophene-2-sulfonamide
SMILESO=S(=O)(Nc1cccc(C2SCCS2)c1)c1ccc(Br)s1
InChIInChI=1S/C13H12BrNO2S4/c14-11-4-5-12(20-11)21(16,17)15-10-3-1-2-9(8-10)13-18-6-7-19-13/h1-5,8,13,15H,6-7H2
InChIKeyAXGZEAIYIZOGKP-UHFFFAOYSA-N
XLogP4.79
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.42
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(1,3-dithiolan-2-yl)phenyl]-5-ethylthiophene-2-sulfonamide
CID 71890365
N-[3-(1,3-dithiolan-2-yl)phenyl]-4-methylbenzenesulfonamide
CID 27658327
3-[(5-bromothiophen-2-yl)sulfonylamino]benzamide
CID 18084682
5-bromo-N-(3-nitrophenyl)thiophene-2-sulfonamide
CID 2198378
N-[3-(1,3-dithiolan-2-yl)phenyl]-4-propan-2-ylbenzenesulfonamide
CID 27658350
1-[3-[(5-bromothiophen-2-yl)sulfonylamino]phenyl]-3-phenylurea
CID 31075750
3-[(5-bromothiophen-2-yl)sulfonylamino]benzenecarbothioamide
CID 43343845
5-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-sulfonamide
CID 1296568
5-bromo-N-[4-[(3-chlorophenyl)sulfamoyl]phenyl]thiophene-2-sulfonamide
CID 126134587
3-[(5-bromothiophen-2-yl)sulfonylamino]-N-methylbenzamide
CID 31580807
2-[3-[(5-bromothiophen-2-yl)sulfonylamino]phenyl]acetic acid
CID 65345395
N-(4-aminophenyl)-5-bromothiophene-2-sulfonamide
CID 43166676

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[3-(1,3-dithiolan-2-yl)phenyl]thiophene-2-sulfonamide?
The IUPAC name of 5-bromo-N-[3-(1,3-dithiolan-2-yl)phenyl]thiophene-2-sulfonamide (CID 27658375) is 5-bromo-N-[3-(1,3-dithiolan-2-yl)phenyl]thiophene-2-sulfonamide.
What is the SMILES notation for 5-bromo-N-[3-(1,3-dithiolan-2-yl)phenyl]thiophene-2-sulfonamide?
The canonical SMILES for 5-bromo-N-[3-(1,3-dithiolan-2-yl)phenyl]thiophene-2-sulfonamide is O=S(=O)(Nc1cccc(C2SCCS2)c1)c1ccc(Br)s1.
What is the InChIKey of 5-bromo-N-[3-(1,3-dithiolan-2-yl)phenyl]thiophene-2-sulfonamide?
The InChIKey is AXGZEAIYIZOGKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO2S4/c14-11-4-5-12(20-11)21(16,17)15-10-3-1-2-9(8-10)13-18-6-7-19-13/h1-5,8,13,15H,6-7H2.
What are the key properties of 5-bromo-N-[3-(1,3-dithiolan-2-yl)phenyl]thiophene-2-sulfonamide?
5-bromo-N-[3-(1,3-dithiolan-2-yl)phenyl]thiophene-2-sulfonamide has a molecular weight of 422.42 g/mol, XLogP of 4.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[3-(1,3-dithiolan-2-yl)phenyl]thiophene-2-sulfonamide is sourced from PubChem (CID 27658375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).