1-bromo-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]thiophene-1-carboxamide

C13H13BrF2N2O3S2 — CID 87273286

IUPAC1-bromo-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]thiophene-1-carboxamide
SMILESCS(=O)(=O)Nc1c(F)cc(CNC(=O)S2(Br)C=CC=C2)cc1F
InChIInChI=1S/C13H13BrF2N2O3S2/c1-22(20,21)18-12-10(15)6-9(7-11(12)16)8-17-13(19)23(14)4-2-3-5-23/h2-7,18H,8H2,1H3,(H,17,19)
InChIKeyKWOURSPSGBETHT-UHFFFAOYSA-N
MW427.29 g/mol
LogP3.70
Rot. Bonds4

About 1-bromo-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]thiophene-1-carboxamide

1-bromo-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]thiophene-1-carboxamide (PubChem CID 87273286) has the molecular formula C13H13BrF2N2O3S2 and a molecular weight of 427.29 g/mol. Its IUPAC name is 1-bromo-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]thiophene-1-carboxamide.

Molecular Properties

Compound Name1-bromo-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]thiophene-1-carboxamide
PubChem CID87273286
Molecular FormulaC13H13BrF2N2O3S2
Molecular Weight427.29 g/mol
Exact Mass425.95
IUPAC Name1-bromo-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]thiophene-1-carboxamide
SMILESCS(=O)(=O)Nc1c(F)cc(CNC(=O)S2(Br)C=CC=C2)cc1F
InChIInChI=1S/C13H13BrF2N2O3S2/c1-22(20,21)18-12-10(15)6-9(7-11(12)16)8-17-13(19)23(14)4-2-3-5-23/h2-7,18H,8H2,1H3,(H,17,19)
InChIKeyKWOURSPSGBETHT-UHFFFAOYSA-N
XLogP3.70
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.29
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[3,5-difluoro-4-(methanesulfonamido)phenyl]propanamide
CID 90774689
(E)-3-(4-tert-butylphenyl)-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide
CID 11851489
3-(4-tert-butylphenyl)-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]propanamide;3-(4-tert-butylphenyl)-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]propanethioamide
CID 87893830
(E)-3-(6-tert-butyl-3-pyridinyl)-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide
CID 59598198
(E)-3-[2-(butylamino)-4-fluorophenyl]-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide
CID 66856177
N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]-6-(trifluoromethyl)-3,4-dihydro-2H-chromene-2-carboxamide
CID 46235650
N-(2-cyano-4-ethyl-6-fluorophenyl)methanesulfonamide
CID 90346738
N-[[3-fluoro-4-(methanesulfonamido)-5-methylphenyl]methyl]-5-[3-(trifluoromethyl)phenyl]furan-2-carboxamide
CID 44603252
N-[2-[(3,5-difluoro-4-hydroxyphenyl)methylamino]ethyl]methanesulfonamide
CID 79831323
2-[3,5-difluoro-4-(methanesulfonamido)phenyl]propanamide
CID 140559120
3-[2-butyl-6-(trifluoromethyl)-3-pyridinyl]-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]propanamide
CID 142698465
3-[2-butyl-6-(trifluoromethyl)-3-pyridinyl]-N-[[3-fluoro-4-(methanesulfonamido)-5-methylphenyl]methyl]prop-2-ynamide
CID 59598193

Frequently Asked Questions

What is the IUPAC name of 1-bromo-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]thiophene-1-carboxamide?
The IUPAC name of 1-bromo-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]thiophene-1-carboxamide (CID 87273286) is 1-bromo-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]thiophene-1-carboxamide.
What is the SMILES notation for 1-bromo-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]thiophene-1-carboxamide?
The canonical SMILES for 1-bromo-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]thiophene-1-carboxamide is CS(=O)(=O)Nc1c(F)cc(CNC(=O)S2(Br)C=CC=C2)cc1F.
What is the InChIKey of 1-bromo-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]thiophene-1-carboxamide?
The InChIKey is KWOURSPSGBETHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrF2N2O3S2/c1-22(20,21)18-12-10(15)6-9(7-11(12)16)8-17-13(19)23(14)4-2-3-5-23/h2-7,18H,8H2,1H3,(H,17,19).
What are the key properties of 1-bromo-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]thiophene-1-carboxamide?
1-bromo-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]thiophene-1-carboxamide has a molecular weight of 427.29 g/mol, XLogP of 3.70, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]thiophene-1-carboxamide is sourced from PubChem (CID 87273286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).