1-[(1S,2R)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]-3-[2-methoxy-5-(pentafluoro-λ6-sulfanyl)phenyl]urea

C17H17F5N2O3S — CID 126667756

About 1-[(1S,2R)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]-3-[2-methoxy-5-(pentafluoro-λ6-sulfanyl)phenyl]urea

1-[(1S,2R)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]-3-[2-methoxy-5-(pentafluoro-λ6-sulfanyl)phenyl]urea (PubChem CID 126667756) has the molecular formula C17H17F5N2O3S and a molecular weight of 424.39 g/mol. Its IUPAC name is 1-[(1S,2R)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]-3-[2-methoxy-5-(pentafluoro-λ6-sulfanyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[(1S,2R)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]-3-[2-methoxy-5-(pentafluoro-λ6-sulfanyl)phenyl]urea
• PubChem CID: 126667756
• Molecular Formula: C17H17F5N2O3S
• Molecular Weight: 424.39 g/mol
• Exact Mass: 424.09
• IUPAC Name: 1-[(1S,2R)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]-3-[2-methoxy-5-(pentafluoro-λ6-sulfanyl)phenyl]urea
• SMILES: COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)N[C@@H]1Cc2ccccc2[C@@H]1O
• InChI: InChI=1S/C17H17F5N2O3S/c1-27-15-7-6-11(28(18,19,20,21)22)9-13(15)23-17(26)24-14-8-10-4-2-3-5-12(10)16(14)25/h2-7,9,14,16,25H,8H2,1H3,(H2,23,24,26)/t14-,16+/m1/s1
• InChIKey: LFYGEPHZRTVWFN-ZBFHGGJFSA-N
• XLogP: 5.13
• TPSA: 70.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.39
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]-3-[2-methoxy-5-(pentafluoro-λ6-sulfanyl)phenyl]urea?

The IUPAC name of 1-[(1S,2R)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]-3-[2-methoxy-5-(pentafluoro-λ6-sulfanyl)phenyl]urea (CID 126667756) is 1-[(1S,2R)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]-3-[2-methoxy-5-(pentafluoro-λ6-sulfanyl)phenyl]urea.

What is the SMILES notation for 1-[(1S,2R)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]-3-[2-methoxy-5-(pentafluoro-λ6-sulfanyl)phenyl]urea?

The canonical SMILES for 1-[(1S,2R)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]-3-[2-methoxy-5-(pentafluoro-λ6-sulfanyl)phenyl]urea is COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)N[C@@H]1Cc2ccccc2[C@@H]1O.

What is the InChIKey of 1-[(1S,2R)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]-3-[2-methoxy-5-(pentafluoro-λ6-sulfanyl)phenyl]urea?

The InChIKey is LFYGEPHZRTVWFN-ZBFHGGJFSA-N. The full InChI is InChI=1S/C17H17F5N2O3S/c1-27-15-7-6-11(28(18,19,20,21)22)9-13(15)23-17(26)24-14-8-10-4-2-3-5-12(10)16(14)25/h2-7,9,14,16,25H,8H2,1H3,(H2,23,24,26)/t14-,16+/m1/s1.

What are the key properties of 1-[(1S,2R)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]-3-[2-methoxy-5-(pentafluoro-λ6-sulfanyl)phenyl]urea?

1-[(1S,2R)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]-3-[2-methoxy-5-(pentafluoro-λ6-sulfanyl)phenyl]urea has a molecular weight of 424.39 g/mol, XLogP of 5.13, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S,2R)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]-3-[2-methoxy-5-(pentafluoro-λ6-sulfanyl)phenyl]urea is sourced from PubChem (CID 126667756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).