N-(4-bromo-2,5-difluorophenyl)-6-cyano-6-(trideuteriomethoxy)-1,4,5,7-tetrahydroindole-3-sulfonamide

C16H14BrF2N3O3S — CID 177334465

IUPACN-(4-bromo-2,5-difluorophenyl)-6-cyano-6-(trideuteriomethoxy)-1,4,5,7-tetrahydroindole-3-sulfonamide
SMILES[2H]C([2H])([2H])OC1(C#N)CCc2c(S(=O)(=O)Nc3cc(F)c(Br)cc3F)c[nH]c2C1
InChIInChI=1S/C16H14BrF2N3O3S/c1-25-16(8-20)3-2-9-14(6-16)21-7-15(9)26(23,24)22-13-5-11(18)10(17)4-12(13)19/h4-5,7,21-22H,2-3,6H2,1H3/i1D3
InChIKeyRRFUUKLHVAZHTA-FIBGUPNXSA-N
MW449.29 g/mol
LogP3.25
Rot. Bonds5

About N-(4-bromo-2,5-difluorophenyl)-6-cyano-6-(trideuteriomethoxy)-1,4,5,7-tetrahydroindole-3-sulfonamide

N-(4-bromo-2,5-difluorophenyl)-6-cyano-6-(trideuteriomethoxy)-1,4,5,7-tetrahydroindole-3-sulfonamide (PubChem CID 177334465) has the molecular formula C16H14BrF2N3O3S and a molecular weight of 449.29 g/mol. Its IUPAC name is N-(4-bromo-2,5-difluorophenyl)-6-cyano-6-(trideuteriomethoxy)-1,4,5,7-tetrahydroindole-3-sulfonamide.

Molecular Properties

Compound NameN-(4-bromo-2,5-difluorophenyl)-6-cyano-6-(trideuteriomethoxy)-1,4,5,7-tetrahydroindole-3-sulfonamide
PubChem CID177334465
Molecular FormulaC16H14BrF2N3O3S
Molecular Weight449.29 g/mol
Exact Mass448.01
IUPAC NameN-(4-bromo-2,5-difluorophenyl)-6-cyano-6-(trideuteriomethoxy)-1,4,5,7-tetrahydroindole-3-sulfonamide
SMILES[2H]C([2H])([2H])OC1(C#N)CCc2c(S(=O)(=O)Nc3cc(F)c(Br)cc3F)c[nH]c2C1
InChIInChI=1S/C16H14BrF2N3O3S/c1-25-16(8-20)3-2-9-14(6-16)21-7-15(9)26(23,24)22-13-5-11(18)10(17)4-12(13)19/h4-5,7,21-22H,2-3,6H2,1H3/i1D3
InChIKeyRRFUUKLHVAZHTA-FIBGUPNXSA-N
XLogP3.25
TPSA94.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.29
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(6R)-N-[4-(difluoromethoxy)-2,5-difluorophenyl]-6-(trideuteriomethoxy)-6-(trifluoromethyl)-1,4,5,7-tetrahydroindole-3-sulfonamide
CID 177334423
N-(4-bromo-2,5-difluorophenyl)-6,6-dioxo-1,4,5,7-tetrahydrothiopyrano[3,4-b]pyrrole-3-sulfonamide
CID 177334477
N-(4-cyano-2-fluorophenyl)-6-methoxy-6-methyl-1,4,5,7-tetrahydroindole-3-sulfonamide
CID 171649847
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-methylthiophene-2-sulfonamide
CID 103844041
N-(4-bromo-2,5-difluorophenyl)-6-chloro-1H-indole-3-sulfonamide
CID 135201048
6-(difluoromethoxy)-N-[2,5-difluoro-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1H-indole-3-sulfonamide
CID 171649871
5-bromo-N-(4-bromo-2,5-difluorophenyl)thiophene-2-sulfonamide
CID 103844048
2-amino-5-bromo-N-(4-bromo-2,5-difluorophenyl)pyridine-3-sulfonamide
CID 103844082
5-(aminomethyl)-N-(4-bromo-2,5-difluorophenyl)-2-methylthiophene-3-sulfonamide
CID 106088832
N-(4-bromo-2,5-difluorophenyl)-5-cyclobutyl-1H-pyrrole-3-sulfonamide
CID 166153216

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2,5-difluorophenyl)-6-cyano-6-(trideuteriomethoxy)-1,4,5,7-tetrahydroindole-3-sulfonamide?
The IUPAC name of N-(4-bromo-2,5-difluorophenyl)-6-cyano-6-(trideuteriomethoxy)-1,4,5,7-tetrahydroindole-3-sulfonamide (CID 177334465) is N-(4-bromo-2,5-difluorophenyl)-6-cyano-6-(trideuteriomethoxy)-1,4,5,7-tetrahydroindole-3-sulfonamide.
What is the SMILES notation for N-(4-bromo-2,5-difluorophenyl)-6-cyano-6-(trideuteriomethoxy)-1,4,5,7-tetrahydroindole-3-sulfonamide?
The canonical SMILES for N-(4-bromo-2,5-difluorophenyl)-6-cyano-6-(trideuteriomethoxy)-1,4,5,7-tetrahydroindole-3-sulfonamide is [2H]C([2H])([2H])OC1(C#N)CCc2c(S(=O)(=O)Nc3cc(F)c(Br)cc3F)c[nH]c2C1.
What is the InChIKey of N-(4-bromo-2,5-difluorophenyl)-6-cyano-6-(trideuteriomethoxy)-1,4,5,7-tetrahydroindole-3-sulfonamide?
The InChIKey is RRFUUKLHVAZHTA-FIBGUPNXSA-N. The full InChI is InChI=1S/C16H14BrF2N3O3S/c1-25-16(8-20)3-2-9-14(6-16)21-7-15(9)26(23,24)22-13-5-11(18)10(17)4-12(13)19/h4-5,7,21-22H,2-3,6H2,1H3/i1D3.
What are the key properties of N-(4-bromo-2,5-difluorophenyl)-6-cyano-6-(trideuteriomethoxy)-1,4,5,7-tetrahydroindole-3-sulfonamide?
N-(4-bromo-2,5-difluorophenyl)-6-cyano-6-(trideuteriomethoxy)-1,4,5,7-tetrahydroindole-3-sulfonamide has a molecular weight of 449.29 g/mol, XLogP of 3.25, 5 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-cyano-6-(trideuteriomethoxy)-1,4,5,7-tetrahydroindole-3-sulfonamide is sourced from PubChem (CID 177334465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).