N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]-N-(3-fluorophenyl)-1,1-dioxothiane-4-sulfonamide

C19H21F2N3O5S2 — CID 126506269

IUPACN-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]-N-(3-fluorophenyl)-1,1-dioxothiane-4-sulfonamide
SMILESNNC(=O)c1ccc(CN(c2cccc(F)c2)S(=O)(=O)C2CCS(=O)(=O)CC2)c(F)c1
InChIInChI=1S/C19H21F2N3O5S2/c20-15-2-1-3-16(11-15)24(31(28,29)17-6-8-30(26,27)9-7-17)12-14-5-4-13(10-18(14)21)19(25)23-22/h1-5,10-11,17H,6-9,12,22H2,(H,23,25)
InChIKeySEEFFHQELZJMRV-UHFFFAOYSA-N
MW473.52 g/mol
LogP1.48
Rot. Bonds6

About N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]-N-(3-fluorophenyl)-1,1-dioxothiane-4-sulfonamide

N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]-N-(3-fluorophenyl)-1,1-dioxothiane-4-sulfonamide (PubChem CID 126506269) has the molecular formula C19H21F2N3O5S2 and a molecular weight of 473.52 g/mol. Its IUPAC name is N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]-N-(3-fluorophenyl)-1,1-dioxothiane-4-sulfonamide.

Molecular Properties

Compound NameN-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]-N-(3-fluorophenyl)-1,1-dioxothiane-4-sulfonamide
PubChem CID126506269
Molecular FormulaC19H21F2N3O5S2
Molecular Weight473.52 g/mol
Exact Mass473.09
IUPAC NameN-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]-N-(3-fluorophenyl)-1,1-dioxothiane-4-sulfonamide
SMILESNNC(=O)c1ccc(CN(c2cccc(F)c2)S(=O)(=O)C2CCS(=O)(=O)CC2)c(F)c1
InChIInChI=1S/C19H21F2N3O5S2/c20-15-2-1-3-16(11-15)24(31(28,29)17-6-8-30(26,27)9-7-17)12-14-5-4-13(10-18(14)21)19(25)23-22/h1-5,10-11,17H,6-9,12,22H2,(H,23,25)
InChIKeySEEFFHQELZJMRV-UHFFFAOYSA-N
XLogP1.48
TPSA126.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.52
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', '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 N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]-N-(3-fluorophenyl)-1,1-dioxothiane-4-sulfonamide?
The IUPAC name of N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]-N-(3-fluorophenyl)-1,1-dioxothiane-4-sulfonamide (CID 126506269) is N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]-N-(3-fluorophenyl)-1,1-dioxothiane-4-sulfonamide.
What is the SMILES notation for N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]-N-(3-fluorophenyl)-1,1-dioxothiane-4-sulfonamide?
The canonical SMILES for N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]-N-(3-fluorophenyl)-1,1-dioxothiane-4-sulfonamide is NNC(=O)c1ccc(CN(c2cccc(F)c2)S(=O)(=O)C2CCS(=O)(=O)CC2)c(F)c1.
What is the InChIKey of N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]-N-(3-fluorophenyl)-1,1-dioxothiane-4-sulfonamide?
The InChIKey is SEEFFHQELZJMRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2N3O5S2/c20-15-2-1-3-16(11-15)24(31(28,29)17-6-8-30(26,27)9-7-17)12-14-5-4-13(10-18(14)21)19(25)23-22/h1-5,10-11,17H,6-9,12,22H2,(H,23,25).
What are the key properties of N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]-N-(3-fluorophenyl)-1,1-dioxothiane-4-sulfonamide?
N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]-N-(3-fluorophenyl)-1,1-dioxothiane-4-sulfonamide has a molecular weight of 473.52 g/mol, XLogP of 1.48, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]-N-(3-fluorophenyl)-1,1-dioxothiane-4-sulfonamide is sourced from PubChem (CID 126506269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).