(1S)-1-[2-(2,4-difluorophenyl)-4-(trifluoromethyl)phenyl]-N-(6-fluoro-2-pyridinyl)-2,3-dihydro-1H-indene-5-sulfonamide

C27H18F6N2O2S — CID 135325077

IUPAC(1S)-1-[2-(2,4-difluorophenyl)-4-(trifluoromethyl)phenyl]-N-(6-fluoro-2-pyridinyl)-2,3-dihydro-1H-indene-5-sulfonamide
SMILESO=S(=O)(Nc1cccc(F)n1)c1ccc2c(c1)CC[C@@H]2c1ccc(C(F)(F)F)cc1-c1ccc(F)cc1F
InChIInChI=1S/C27H18F6N2O2S/c28-17-6-10-22(24(29)14-17)23-13-16(27(31,32)33)5-9-21(23)20-8-4-15-12-18(7-11-19(15)20)38(36,37)35-26-3-1-2-25(30)34-26/h1-3,5-7,9-14,20H,4,8H2,(H,34,35)/t20-/m0/s1
InChIKeyYIEIUTKPULKBSZ-FQEVSTJZSA-N
MW548.51 g/mol
LogP7.06
Rot. Bonds5

About (1S)-1-[2-(2,4-difluorophenyl)-4-(trifluoromethyl)phenyl]-N-(6-fluoro-2-pyridinyl)-2,3-dihydro-1H-indene-5-sulfonamide

(1S)-1-[2-(2,4-difluorophenyl)-4-(trifluoromethyl)phenyl]-N-(6-fluoro-2-pyridinyl)-2,3-dihydro-1H-indene-5-sulfonamide (PubChem CID 135325077) has the molecular formula C27H18F6N2O2S and a molecular weight of 548.51 g/mol. Its IUPAC name is (1S)-1-[2-(2,4-difluorophenyl)-4-(trifluoromethyl)phenyl]-N-(6-fluoro-2-pyridinyl)-2,3-dihydro-1H-indene-5-sulfonamide.

Molecular Properties

Compound Name(1S)-1-[2-(2,4-difluorophenyl)-4-(trifluoromethyl)phenyl]-N-(6-fluoro-2-pyridinyl)-2,3-dihydro-1H-indene-5-sulfonamide
PubChem CID135325077
Molecular FormulaC27H18F6N2O2S
Molecular Weight548.51 g/mol
Exact Mass548.10
IUPAC Name(1S)-1-[2-(2,4-difluorophenyl)-4-(trifluoromethyl)phenyl]-N-(6-fluoro-2-pyridinyl)-2,3-dihydro-1H-indene-5-sulfonamide
SMILESO=S(=O)(Nc1cccc(F)n1)c1ccc2c(c1)CC[C@@H]2c1ccc(C(F)(F)F)cc1-c1ccc(F)cc1F
InChIInChI=1S/C27H18F6N2O2S/c28-17-6-10-22(24(29)14-17)23-13-16(27(31,32)33)5-9-21(23)20-8-4-15-12-18(7-11-19(15)20)38(36,37)35-26-3-1-2-25(30)34-26/h1-3,5-7,9-14,20H,4,8H2,(H,34,35)/t20-/m0/s1
InChIKeyYIEIUTKPULKBSZ-FQEVSTJZSA-N
XLogP7.06
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.51
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[2-(2,4-difluorophenyl)-4-(trifluoromethyl)phenyl]-N-(6-fluoro-2-pyridinyl)-2,3-dihydro-1H-indene-5-sulfonamide?
The IUPAC name of (1S)-1-[2-(2,4-difluorophenyl)-4-(trifluoromethyl)phenyl]-N-(6-fluoro-2-pyridinyl)-2,3-dihydro-1H-indene-5-sulfonamide (CID 135325077) is (1S)-1-[2-(2,4-difluorophenyl)-4-(trifluoromethyl)phenyl]-N-(6-fluoro-2-pyridinyl)-2,3-dihydro-1H-indene-5-sulfonamide.
What is the SMILES notation for (1S)-1-[2-(2,4-difluorophenyl)-4-(trifluoromethyl)phenyl]-N-(6-fluoro-2-pyridinyl)-2,3-dihydro-1H-indene-5-sulfonamide?
The canonical SMILES for (1S)-1-[2-(2,4-difluorophenyl)-4-(trifluoromethyl)phenyl]-N-(6-fluoro-2-pyridinyl)-2,3-dihydro-1H-indene-5-sulfonamide is O=S(=O)(Nc1cccc(F)n1)c1ccc2c(c1)CC[C@@H]2c1ccc(C(F)(F)F)cc1-c1ccc(F)cc1F.
What is the InChIKey of (1S)-1-[2-(2,4-difluorophenyl)-4-(trifluoromethyl)phenyl]-N-(6-fluoro-2-pyridinyl)-2,3-dihydro-1H-indene-5-sulfonamide?
The InChIKey is YIEIUTKPULKBSZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H18F6N2O2S/c28-17-6-10-22(24(29)14-17)23-13-16(27(31,32)33)5-9-21(23)20-8-4-15-12-18(7-11-19(15)20)38(36,37)35-26-3-1-2-25(30)34-26/h1-3,5-7,9-14,20H,4,8H2,(H,34,35)/t20-/m0/s1.
What are the key properties of (1S)-1-[2-(2,4-difluorophenyl)-4-(trifluoromethyl)phenyl]-N-(6-fluoro-2-pyridinyl)-2,3-dihydro-1H-indene-5-sulfonamide?
(1S)-1-[2-(2,4-difluorophenyl)-4-(trifluoromethyl)phenyl]-N-(6-fluoro-2-pyridinyl)-2,3-dihydro-1H-indene-5-sulfonamide has a molecular weight of 548.51 g/mol, XLogP of 7.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[2-(2,4-difluorophenyl)-4-(trifluoromethyl)phenyl]-N-(6-fluoro-2-pyridinyl)-2,3-dihydro-1H-indene-5-sulfonamide is sourced from PubChem (CID 135325077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).