(4S)-1-[3-(difluoromethyl)-4-fluorophenyl]-3-[S-(difluoromethyl)-N-isocyanosulfonimidoyl]-5,5-difluoro-6,7-dihydro-4H-indol-4-ol

C17H12F7N3O2S — CID 176622161

IUPAC(4S)-1-[3-(difluoromethyl)-4-fluorophenyl]-3-[S-(difluoromethyl)-N-isocyanosulfonimidoyl]-5,5-difluoro-6,7-dihydro-4H-indol-4-ol
SMILES[C-]#[N+]N=S(=O)(c1cn(-c2ccc(F)c(C(F)F)c2)c2c1[C@H](O)C(F)(F)CC2)C(F)F
InChIInChI=1S/C17H12F7N3O2S/c1-25-26-30(29,16(21)22)12-7-27(8-2-3-10(18)9(6-8)15(19)20)11-4-5-17(23,24)14(28)13(11)12/h2-3,6-7,14-16,28H,4-5H2/t14-,30?/m0/s1
InChIKeyULKCVLOSPNZYKC-FHEMDEPNSA-N
MW455.36 g/mol
LogP5.05
Rot. Bonds4

About (4S)-1-[3-(difluoromethyl)-4-fluorophenyl]-3-[S-(difluoromethyl)-N-isocyanosulfonimidoyl]-5,5-difluoro-6,7-dihydro-4H-indol-4-ol

(4S)-1-[3-(difluoromethyl)-4-fluorophenyl]-3-[S-(difluoromethyl)-N-isocyanosulfonimidoyl]-5,5-difluoro-6,7-dihydro-4H-indol-4-ol (PubChem CID 176622161) has the molecular formula C17H12F7N3O2S and a molecular weight of 455.36 g/mol. Its IUPAC name is (4S)-1-[3-(difluoromethyl)-4-fluorophenyl]-3-[S-(difluoromethyl)-N-isocyanosulfonimidoyl]-5,5-difluoro-6,7-dihydro-4H-indol-4-ol.

Molecular Properties

Compound Name(4S)-1-[3-(difluoromethyl)-4-fluorophenyl]-3-[S-(difluoromethyl)-N-isocyanosulfonimidoyl]-5,5-difluoro-6,7-dihydro-4H-indol-4-ol
PubChem CID176622161
Molecular FormulaC17H12F7N3O2S
Molecular Weight455.36 g/mol
Exact Mass455.05
IUPAC Name(4S)-1-[3-(difluoromethyl)-4-fluorophenyl]-3-[S-(difluoromethyl)-N-isocyanosulfonimidoyl]-5,5-difluoro-6,7-dihydro-4H-indol-4-ol
SMILES[C-]#[N+]N=S(=O)(c1cn(-c2ccc(F)c(C(F)F)c2)c2c1[C@H](O)C(F)(F)CC2)C(F)F
InChIInChI=1S/C17H12F7N3O2S/c1-25-26-30(29,16(21)22)12-7-27(8-2-3-10(18)9(6-8)15(19)20)11-4-5-17(23,24)14(28)13(11)12/h2-3,6-7,14-16,28H,4-5H2/t14-,30?/m0/s1
InChIKeyULKCVLOSPNZYKC-FHEMDEPNSA-N
XLogP5.05
TPSA58.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.36
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-1-[3-(difluoromethyl)-4-fluorophenyl]-3-[S-(difluoromethyl)-N-isocyanosulfonimidoyl]-5,5-difluoro-6,7-dihydro-4H-indol-4-ol?
The IUPAC name of (4S)-1-[3-(difluoromethyl)-4-fluorophenyl]-3-[S-(difluoromethyl)-N-isocyanosulfonimidoyl]-5,5-difluoro-6,7-dihydro-4H-indol-4-ol (CID 176622161) is (4S)-1-[3-(difluoromethyl)-4-fluorophenyl]-3-[S-(difluoromethyl)-N-isocyanosulfonimidoyl]-5,5-difluoro-6,7-dihydro-4H-indol-4-ol.
What is the SMILES notation for (4S)-1-[3-(difluoromethyl)-4-fluorophenyl]-3-[S-(difluoromethyl)-N-isocyanosulfonimidoyl]-5,5-difluoro-6,7-dihydro-4H-indol-4-ol?
The canonical SMILES for (4S)-1-[3-(difluoromethyl)-4-fluorophenyl]-3-[S-(difluoromethyl)-N-isocyanosulfonimidoyl]-5,5-difluoro-6,7-dihydro-4H-indol-4-ol is [C-]#[N+]N=S(=O)(c1cn(-c2ccc(F)c(C(F)F)c2)c2c1[C@H](O)C(F)(F)CC2)C(F)F.
What is the InChIKey of (4S)-1-[3-(difluoromethyl)-4-fluorophenyl]-3-[S-(difluoromethyl)-N-isocyanosulfonimidoyl]-5,5-difluoro-6,7-dihydro-4H-indol-4-ol?
The InChIKey is ULKCVLOSPNZYKC-FHEMDEPNSA-N. The full InChI is InChI=1S/C17H12F7N3O2S/c1-25-26-30(29,16(21)22)12-7-27(8-2-3-10(18)9(6-8)15(19)20)11-4-5-17(23,24)14(28)13(11)12/h2-3,6-7,14-16,28H,4-5H2/t14-,30?/m0/s1.
What are the key properties of (4S)-1-[3-(difluoromethyl)-4-fluorophenyl]-3-[S-(difluoromethyl)-N-isocyanosulfonimidoyl]-5,5-difluoro-6,7-dihydro-4H-indol-4-ol?
(4S)-1-[3-(difluoromethyl)-4-fluorophenyl]-3-[S-(difluoromethyl)-N-isocyanosulfonimidoyl]-5,5-difluoro-6,7-dihydro-4H-indol-4-ol has a molecular weight of 455.36 g/mol, XLogP of 5.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-[3-(difluoromethyl)-4-fluorophenyl]-3-[S-(difluoromethyl)-N-isocyanosulfonimidoyl]-5,5-difluoro-6,7-dihydro-4H-indol-4-ol is sourced from PubChem (CID 176622161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).