N-(4-bromo-2,5-difluorophenyl)-6,6-dioxo-1,4,5,7-tetrahydrothiopyrano[3,4-b]pyrrole-3-sulfonamide

C13H11BrF2N2O4S2 — CID 177334477

IUPACN-(4-bromo-2,5-difluorophenyl)-6,6-dioxo-1,4,5,7-tetrahydrothiopyrano[3,4-b]pyrrole-3-sulfonamide
SMILESO=S1(=O)CCc2c(S(=O)(=O)Nc3cc(F)c(Br)cc3F)c[nH]c2C1
InChIInChI=1S/C13H11BrF2N2O4S2/c14-8-3-10(16)11(4-9(8)15)18-24(21,22)13-5-17-12-6-23(19,20)2-1-7(12)13/h3-5,17-18H,1-2,6H2
InChIKeyHMMVMSQQPXCVQV-UHFFFAOYSA-N
MW441.28 g/mol
LogP2.33
Rot. Bonds3

About N-(4-bromo-2,5-difluorophenyl)-6,6-dioxo-1,4,5,7-tetrahydrothiopyrano[3,4-b]pyrrole-3-sulfonamide

N-(4-bromo-2,5-difluorophenyl)-6,6-dioxo-1,4,5,7-tetrahydrothiopyrano[3,4-b]pyrrole-3-sulfonamide (PubChem CID 177334477) has the molecular formula C13H11BrF2N2O4S2 and a molecular weight of 441.28 g/mol. Its IUPAC name is N-(4-bromo-2,5-difluorophenyl)-6,6-dioxo-1,4,5,7-tetrahydrothiopyrano[3,4-b]pyrrole-3-sulfonamide.

Molecular Properties

Compound NameN-(4-bromo-2,5-difluorophenyl)-6,6-dioxo-1,4,5,7-tetrahydrothiopyrano[3,4-b]pyrrole-3-sulfonamide
PubChem CID177334477
Molecular FormulaC13H11BrF2N2O4S2
Molecular Weight441.28 g/mol
Exact Mass439.93
IUPAC NameN-(4-bromo-2,5-difluorophenyl)-6,6-dioxo-1,4,5,7-tetrahydrothiopyrano[3,4-b]pyrrole-3-sulfonamide
SMILESO=S1(=O)CCc2c(S(=O)(=O)Nc3cc(F)c(Br)cc3F)c[nH]c2C1
InChIInChI=1S/C13H11BrF2N2O4S2/c14-8-3-10(16)11(4-9(8)15)18-24(21,22)13-5-17-12-6-23(19,20)2-1-7(12)13/h3-5,17-18H,1-2,6H2
InChIKeyHMMVMSQQPXCVQV-UHFFFAOYSA-N
XLogP2.33
TPSA96.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.28
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze N-(4-bromo-2,5-difluorophenyl)-6,6-dioxo-1,4,5,7-tetrahydrothiopyrano[3,4-b]pyrrole-3-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-bromo-2,5-difluorophenyl)-6-cyano-6-(trideuteriomethoxy)-1,4,5,7-tetrahydroindole-3-sulfonamide
CID 177334465
N-(4-bromo-2,5-difluorophenyl)-6-chloro-1H-indole-3-sulfonamide
CID 135201048
N-(2,5-difluoro-4-hydroxyphenyl)-6,6-difluoro-1,4,5,7-tetrahydroindole-3-sulfonamide
CID 177334320
(6S)-N-[4-bromo-5-(difluoromethyl)-2-fluorophenyl]-6-(difluoromethoxy)-6-(trifluoromethyl)-1,4,5,7-tetrahydroindole-3-sulfonamide
CID 177334366
N-(4-bromo-2,5-difluorophenyl)-5-cyclobutyl-1H-pyrrole-3-sulfonamide
CID 166153216
5-bromo-N-(4-bromo-2,5-difluorophenyl)thiophene-2-sulfonamide
CID 103844048
N-(5-bromo-2,4-difluorophenyl)-6-oxo-1H-pyridine-3-sulfonamide
CID 102854641
6-(difluoromethoxy)-N-[2,5-difluoro-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1H-indole-3-sulfonamide
CID 171649871
2-amino-5-bromo-N-(4-bromo-2,5-difluorophenyl)pyridine-3-sulfonamide
CID 103844082
6-bromo-N-(2,4,5-trifluorophenyl)-1H-indole-3-sulfonamide
CID 135201012
4-amino-N-(4-bromo-2,5-difluorophenyl)pyridine-3-sulfonamide
CID 107616471
N-(4-bromo-2,5-difluorophenyl)-5-methylthiophene-2-sulfonamide
CID 103844041

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2,5-difluorophenyl)-6,6-dioxo-1,4,5,7-tetrahydrothiopyrano[3,4-b]pyrrole-3-sulfonamide?
The IUPAC name of N-(4-bromo-2,5-difluorophenyl)-6,6-dioxo-1,4,5,7-tetrahydrothiopyrano[3,4-b]pyrrole-3-sulfonamide (CID 177334477) is N-(4-bromo-2,5-difluorophenyl)-6,6-dioxo-1,4,5,7-tetrahydrothiopyrano[3,4-b]pyrrole-3-sulfonamide.
What is the SMILES notation for N-(4-bromo-2,5-difluorophenyl)-6,6-dioxo-1,4,5,7-tetrahydrothiopyrano[3,4-b]pyrrole-3-sulfonamide?
The canonical SMILES for N-(4-bromo-2,5-difluorophenyl)-6,6-dioxo-1,4,5,7-tetrahydrothiopyrano[3,4-b]pyrrole-3-sulfonamide is O=S1(=O)CCc2c(S(=O)(=O)Nc3cc(F)c(Br)cc3F)c[nH]c2C1.
What is the InChIKey of N-(4-bromo-2,5-difluorophenyl)-6,6-dioxo-1,4,5,7-tetrahydrothiopyrano[3,4-b]pyrrole-3-sulfonamide?
The InChIKey is HMMVMSQQPXCVQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrF2N2O4S2/c14-8-3-10(16)11(4-9(8)15)18-24(21,22)13-5-17-12-6-23(19,20)2-1-7(12)13/h3-5,17-18H,1-2,6H2.
What are the key properties of N-(4-bromo-2,5-difluorophenyl)-6,6-dioxo-1,4,5,7-tetrahydrothiopyrano[3,4-b]pyrrole-3-sulfonamide?
N-(4-bromo-2,5-difluorophenyl)-6,6-dioxo-1,4,5,7-tetrahydrothiopyrano[3,4-b]pyrrole-3-sulfonamide has a molecular weight of 441.28 g/mol, XLogP of 2.33, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2,5-difluorophenyl)-6,6-dioxo-1,4,5,7-tetrahydrothiopyrano[3,4-b]pyrrole-3-sulfonamide is sourced from PubChem (CID 177334477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).