N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide

C13H11F9N2O6S — CID 98618274

IUPACN-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide
SMILESO=[N+]([O-])c1ccc([C@@H](O)[C@@H](CO)NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C13H11F9N2O6S/c14-10(15,12(18,19)20)11(16,17)13(21,22)31(29,30)23-8(5-25)9(26)6-1-3-7(4-2-6)24(27)28/h1-4,8-9,23,25-26H,5H2/t8-,9-/m1/s1
InChIKeyLZGNIXNFONWPDR-RKDXNWHRSA-N
MW494.29 g/mol
LogP2.33
Rot. Bonds9

About N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide

N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide (PubChem CID 98618274) has the molecular formula C13H11F9N2O6S and a molecular weight of 494.29 g/mol. Its IUPAC name is N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide.

Molecular Properties

Compound NameN-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide
PubChem CID98618274
Molecular FormulaC13H11F9N2O6S
Molecular Weight494.29 g/mol
Exact Mass494.02
IUPAC NameN-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide
SMILESO=[N+]([O-])c1ccc([C@@H](O)[C@@H](CO)NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C13H11F9N2O6S/c14-10(15,12(18,19)20)11(16,17)13(21,22)31(29,30)23-8(5-25)9(26)6-1-3-7(4-2-6)24(27)28/h1-4,8-9,23,25-26H,5H2/t8-,9-/m1/s1
InChIKeyLZGNIXNFONWPDR-RKDXNWHRSA-N
XLogP2.33
TPSA129.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.29
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide?
The IUPAC name of N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide (CID 98618274) is N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide.
What is the SMILES notation for N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide?
The canonical SMILES for N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide is O=[N+]([O-])c1ccc([C@@H](O)[C@@H](CO)NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1.
What is the InChIKey of N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide?
The InChIKey is LZGNIXNFONWPDR-RKDXNWHRSA-N. The full InChI is InChI=1S/C13H11F9N2O6S/c14-10(15,12(18,19)20)11(16,17)13(21,22)31(29,30)23-8(5-25)9(26)6-1-3-7(4-2-6)24(27)28/h1-4,8-9,23,25-26H,5H2/t8-,9-/m1/s1.
What are the key properties of N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide?
N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide has a molecular weight of 494.29 g/mol, XLogP of 2.33, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide is sourced from PubChem (CID 98618274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).