N-(4-bromo-2,5-difluorophenyl)-5-cyclobutyl-1H-pyrrole-3-sulfonamide

C14H13BrF2N2O2S — CID 166153216

IUPACN-(4-bromo-2,5-difluorophenyl)-5-cyclobutyl-1H-pyrrole-3-sulfonamide
SMILESO=S(=O)(Nc1cc(F)c(Br)cc1F)c1c[nH]c(C2CCC2)c1
InChIInChI=1S/C14H13BrF2N2O2S/c15-10-5-12(17)14(6-11(10)16)19-22(20,21)9-4-13(18-7-9)8-2-1-3-8/h4-8,18-19H,1-3H2
InChIKeyMVBOVXHCUUAUNT-UHFFFAOYSA-N
MW391.24 g/mol
LogP4.12
Rot. Bonds4

About N-(4-bromo-2,5-difluorophenyl)-5-cyclobutyl-1H-pyrrole-3-sulfonamide

N-(4-bromo-2,5-difluorophenyl)-5-cyclobutyl-1H-pyrrole-3-sulfonamide (PubChem CID 166153216) has the molecular formula C14H13BrF2N2O2S and a molecular weight of 391.24 g/mol. Its IUPAC name is N-(4-bromo-2,5-difluorophenyl)-5-cyclobutyl-1H-pyrrole-3-sulfonamide.

Molecular Properties

Compound NameN-(4-bromo-2,5-difluorophenyl)-5-cyclobutyl-1H-pyrrole-3-sulfonamide
PubChem CID166153216
Molecular FormulaC14H13BrF2N2O2S
Molecular Weight391.24 g/mol
Exact Mass389.98
IUPAC NameN-(4-bromo-2,5-difluorophenyl)-5-cyclobutyl-1H-pyrrole-3-sulfonamide
SMILESO=S(=O)(Nc1cc(F)c(Br)cc1F)c1c[nH]c(C2CCC2)c1
InChIInChI=1S/C14H13BrF2N2O2S/c15-10-5-12(17)14(6-11(10)16)19-22(20,21)9-4-13(18-7-9)8-2-1-3-8/h4-8,18-19H,1-3H2
InChIKeyMVBOVXHCUUAUNT-UHFFFAOYSA-N
XLogP4.12
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.24
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-cyclobutyl-N-[2,5-difluoro-4-(trifluoromethyl)phenyl]-1H-pyrrole-3-sulfonamide
CID 166153951
N-(4-bromo-2-methyl-5-prop-1-en-2-ylphenyl)-5-cyclobutyl-1H-pyrrole-3-sulfonamide
CID 167207144
5-bromo-N-(2,4,5-trifluorophenyl)-1H-pyrrole-3-sulfonamide
CID 166153357
N-(5-bromo-2,4-difluorophenyl)-6-oxo-1H-pyridine-3-sulfonamide
CID 102854641
N-(4-bromo-2,5-difluorophenyl)-6-chloro-1H-indole-3-sulfonamide
CID 135201048
N-(4-bromo-2,5-difluorophenyl)-6,6-dioxo-1,4,5,7-tetrahydrothiopyrano[3,4-b]pyrrole-3-sulfonamide
CID 177334477
5-bromo-N-(4-bromo-2,5-difluorophenyl)thiophene-2-sulfonamide
CID 103844048
4-[(3-bromo-4-fluorophenyl)sulfamoyl]-1H-pyrrole-2-carboxylic acid
CID 115663160
N-(4-bromo-2,5-difluorophenyl)-5-methylthiophene-2-sulfonamide
CID 103844041
2-amino-N-(4-bromo-2,5-difluorophenyl)-4-methyl-1,3-thiazole-5-sulfonamide
CID 107613618
4-(aminomethyl)-N-(4-bromo-2,5-difluorophenyl)piperidine-1-sulfonamide
CID 106088800
N-(3-bromo-4-fluorophenyl)-6-oxo-1H-pyridine-3-sulfonamide
CID 104780385

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2,5-difluorophenyl)-5-cyclobutyl-1H-pyrrole-3-sulfonamide?
The IUPAC name of N-(4-bromo-2,5-difluorophenyl)-5-cyclobutyl-1H-pyrrole-3-sulfonamide (CID 166153216) is N-(4-bromo-2,5-difluorophenyl)-5-cyclobutyl-1H-pyrrole-3-sulfonamide.
What is the SMILES notation for N-(4-bromo-2,5-difluorophenyl)-5-cyclobutyl-1H-pyrrole-3-sulfonamide?
The canonical SMILES for N-(4-bromo-2,5-difluorophenyl)-5-cyclobutyl-1H-pyrrole-3-sulfonamide is O=S(=O)(Nc1cc(F)c(Br)cc1F)c1c[nH]c(C2CCC2)c1.
What is the InChIKey of N-(4-bromo-2,5-difluorophenyl)-5-cyclobutyl-1H-pyrrole-3-sulfonamide?
The InChIKey is MVBOVXHCUUAUNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrF2N2O2S/c15-10-5-12(17)14(6-11(10)16)19-22(20,21)9-4-13(18-7-9)8-2-1-3-8/h4-8,18-19H,1-3H2.
What are the key properties of N-(4-bromo-2,5-difluorophenyl)-5-cyclobutyl-1H-pyrrole-3-sulfonamide?
N-(4-bromo-2,5-difluorophenyl)-5-cyclobutyl-1H-pyrrole-3-sulfonamide has a molecular weight of 391.24 g/mol, XLogP of 4.12, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2,5-difluorophenyl)-5-cyclobutyl-1H-pyrrole-3-sulfonamide is sourced from PubChem (CID 166153216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).