4,5-dibromo-N-[(3-chloro-2,6-difluorophenyl)methyl]thiophene-2-sulfonamide

C11H6Br2ClF2NO2S2 — CID 3858834

IUPAC4,5-dibromo-N-[(3-chloro-2,6-difluorophenyl)methyl]thiophene-2-sulfonamide
SMILESO=S(=O)(NCc1c(F)ccc(Cl)c1F)c1cc(Br)c(Br)s1
InChIInChI=1S/C11H6Br2ClF2NO2S2/c12-6-3-9(20-11(6)13)21(18,19)17-4-5-8(15)2-1-7(14)10(5)16/h1-3,17H,4H2
InChIKeyWDLXMSJWNKKOHD-UHFFFAOYSA-N
MW481.57 g/mol
LogP4.68
Rot. Bonds4

About 4,5-dibromo-N-[(3-chloro-2,6-difluorophenyl)methyl]thiophene-2-sulfonamide

4,5-dibromo-N-[(3-chloro-2,6-difluorophenyl)methyl]thiophene-2-sulfonamide (PubChem CID 3858834) has the molecular formula C11H6Br2ClF2NO2S2 and a molecular weight of 481.57 g/mol. Its IUPAC name is 4,5-dibromo-N-[(3-chloro-2,6-difluorophenyl)methyl]thiophene-2-sulfonamide.

Molecular Properties

Compound Name4,5-dibromo-N-[(3-chloro-2,6-difluorophenyl)methyl]thiophene-2-sulfonamide
PubChem CID3858834
Molecular FormulaC11H6Br2ClF2NO2S2
Molecular Weight481.57 g/mol
Exact Mass478.79
IUPAC Name4,5-dibromo-N-[(3-chloro-2,6-difluorophenyl)methyl]thiophene-2-sulfonamide
SMILESO=S(=O)(NCc1c(F)ccc(Cl)c1F)c1cc(Br)c(Br)s1
InChIInChI=1S/C11H6Br2ClF2NO2S2/c12-6-3-9(20-11(6)13)21(18,19)17-4-5-8(15)2-1-7(14)10(5)16/h1-3,17H,4H2
InChIKeyWDLXMSJWNKKOHD-UHFFFAOYSA-N
XLogP4.68
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.57
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,5-dibromo-N-[(3-chloro-2,6-difluorophenyl)methyl]thiophene-2-sulfonamide?
The IUPAC name of 4,5-dibromo-N-[(3-chloro-2,6-difluorophenyl)methyl]thiophene-2-sulfonamide (CID 3858834) is 4,5-dibromo-N-[(3-chloro-2,6-difluorophenyl)methyl]thiophene-2-sulfonamide.
What is the SMILES notation for 4,5-dibromo-N-[(3-chloro-2,6-difluorophenyl)methyl]thiophene-2-sulfonamide?
The canonical SMILES for 4,5-dibromo-N-[(3-chloro-2,6-difluorophenyl)methyl]thiophene-2-sulfonamide is O=S(=O)(NCc1c(F)ccc(Cl)c1F)c1cc(Br)c(Br)s1.
What is the InChIKey of 4,5-dibromo-N-[(3-chloro-2,6-difluorophenyl)methyl]thiophene-2-sulfonamide?
The InChIKey is WDLXMSJWNKKOHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6Br2ClF2NO2S2/c12-6-3-9(20-11(6)13)21(18,19)17-4-5-8(15)2-1-7(14)10(5)16/h1-3,17H,4H2.
What are the key properties of 4,5-dibromo-N-[(3-chloro-2,6-difluorophenyl)methyl]thiophene-2-sulfonamide?
4,5-dibromo-N-[(3-chloro-2,6-difluorophenyl)methyl]thiophene-2-sulfonamide has a molecular weight of 481.57 g/mol, XLogP of 4.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dibromo-N-[(3-chloro-2,6-difluorophenyl)methyl]thiophene-2-sulfonamide is sourced from PubChem (CID 3858834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).