(6S)-N-[4-bromo-5-(difluoromethyl)-2-fluorophenyl]-6-(difluoromethoxy)-6-(trifluoromethyl)-1,4,5,7-tetrahydroindole-3-sulfonamide

C17H13BrF8N2O3S — CID 177334366

IUPAC(6S)-N-[4-bromo-5-(difluoromethyl)-2-fluorophenyl]-6-(difluoromethoxy)-6-(trifluoromethyl)-1,4,5,7-tetrahydroindole-3-sulfonamide
SMILESO=S(=O)(Nc1cc(C(F)F)c(Br)cc1F)c1c[nH]c2c1CC[C@@](OC(F)F)(C(F)(F)F)C2
InChIInChI=1S/C17H13BrF8N2O3S/c18-9-4-10(19)11(3-8(9)14(20)21)28-32(29,30)13-6-27-12-5-16(17(24,25)26,31-15(22)23)2-1-7(12)13/h3-4,6,14-15,27-28H,1-2,5H2/t16-/m0/s1
InChIKeyYGQBTYQTIIZVTL-INIZCTEOSA-N
MW557.26 g/mol
LogP5.68
Rot. Bonds6

About (6S)-N-[4-bromo-5-(difluoromethyl)-2-fluorophenyl]-6-(difluoromethoxy)-6-(trifluoromethyl)-1,4,5,7-tetrahydroindole-3-sulfonamide

(6S)-N-[4-bromo-5-(difluoromethyl)-2-fluorophenyl]-6-(difluoromethoxy)-6-(trifluoromethyl)-1,4,5,7-tetrahydroindole-3-sulfonamide (PubChem CID 177334366) has the molecular formula C17H13BrF8N2O3S and a molecular weight of 557.26 g/mol. Its IUPAC name is (6S)-N-[4-bromo-5-(difluoromethyl)-2-fluorophenyl]-6-(difluoromethoxy)-6-(trifluoromethyl)-1,4,5,7-tetrahydroindole-3-sulfonamide.

Molecular Properties

Compound Name(6S)-N-[4-bromo-5-(difluoromethyl)-2-fluorophenyl]-6-(difluoromethoxy)-6-(trifluoromethyl)-1,4,5,7-tetrahydroindole-3-sulfonamide
PubChem CID177334366
Molecular FormulaC17H13BrF8N2O3S
Molecular Weight557.26 g/mol
Exact Mass555.97
IUPAC Name(6S)-N-[4-bromo-5-(difluoromethyl)-2-fluorophenyl]-6-(difluoromethoxy)-6-(trifluoromethyl)-1,4,5,7-tetrahydroindole-3-sulfonamide
SMILESO=S(=O)(Nc1cc(C(F)F)c(Br)cc1F)c1c[nH]c2c1CC[C@@](OC(F)F)(C(F)(F)F)C2
InChIInChI=1S/C17H13BrF8N2O3S/c18-9-4-10(19)11(3-8(9)14(20)21)28-32(29,30)13-6-27-12-5-16(17(24,25)26,31-15(22)23)2-1-7(12)13/h3-4,6,14-15,27-28H,1-2,5H2/t16-/m0/s1
InChIKeyYGQBTYQTIIZVTL-INIZCTEOSA-N
XLogP5.68
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.26
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6S)-N-[4-bromo-5-(difluoromethyl)-2-fluorophenyl]-6-(difluoromethoxy)-6-(trifluoromethyl)-1,4,5,7-tetrahydroindole-3-sulfonamide?
The IUPAC name of (6S)-N-[4-bromo-5-(difluoromethyl)-2-fluorophenyl]-6-(difluoromethoxy)-6-(trifluoromethyl)-1,4,5,7-tetrahydroindole-3-sulfonamide (CID 177334366) is (6S)-N-[4-bromo-5-(difluoromethyl)-2-fluorophenyl]-6-(difluoromethoxy)-6-(trifluoromethyl)-1,4,5,7-tetrahydroindole-3-sulfonamide.
What is the SMILES notation for (6S)-N-[4-bromo-5-(difluoromethyl)-2-fluorophenyl]-6-(difluoromethoxy)-6-(trifluoromethyl)-1,4,5,7-tetrahydroindole-3-sulfonamide?
The canonical SMILES for (6S)-N-[4-bromo-5-(difluoromethyl)-2-fluorophenyl]-6-(difluoromethoxy)-6-(trifluoromethyl)-1,4,5,7-tetrahydroindole-3-sulfonamide is O=S(=O)(Nc1cc(C(F)F)c(Br)cc1F)c1c[nH]c2c1CC[C@@](OC(F)F)(C(F)(F)F)C2.
What is the InChIKey of (6S)-N-[4-bromo-5-(difluoromethyl)-2-fluorophenyl]-6-(difluoromethoxy)-6-(trifluoromethyl)-1,4,5,7-tetrahydroindole-3-sulfonamide?
The InChIKey is YGQBTYQTIIZVTL-INIZCTEOSA-N. The full InChI is InChI=1S/C17H13BrF8N2O3S/c18-9-4-10(19)11(3-8(9)14(20)21)28-32(29,30)13-6-27-12-5-16(17(24,25)26,31-15(22)23)2-1-7(12)13/h3-4,6,14-15,27-28H,1-2,5H2/t16-/m0/s1.
What are the key properties of (6S)-N-[4-bromo-5-(difluoromethyl)-2-fluorophenyl]-6-(difluoromethoxy)-6-(trifluoromethyl)-1,4,5,7-tetrahydroindole-3-sulfonamide?
(6S)-N-[4-bromo-5-(difluoromethyl)-2-fluorophenyl]-6-(difluoromethoxy)-6-(trifluoromethyl)-1,4,5,7-tetrahydroindole-3-sulfonamide has a molecular weight of 557.26 g/mol, XLogP of 5.68, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-N-[4-bromo-5-(difluoromethyl)-2-fluorophenyl]-6-(difluoromethoxy)-6-(trifluoromethyl)-1,4,5,7-tetrahydroindole-3-sulfonamide is sourced from PubChem (CID 177334366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).