N-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]ethanesulfonamide

C21H27FN4O5S2 — CID 126506113

IUPACN-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]ethanesulfonamide
SMILESCCS(=O)(=O)N(Cc1ccc(C(=O)NN)cc1F)c1cccc(CN2CCS(=O)(=O)CC2)c1
InChIInChI=1S/C21H27FN4O5S2/c1-2-33(30,31)26(15-18-7-6-17(13-20(18)22)21(27)24-23)19-5-3-4-16(12-19)14-25-8-10-32(28,29)11-9-25/h3-7,12-13H,2,8-11,14-15,23H2,1H3,(H,24,27)
InChIKeyDEVPNOVGLBUFBU-UHFFFAOYSA-N
MW498.60 g/mol
LogP1.02
Rot. Bonds8

About N-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]ethanesulfonamide

N-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]ethanesulfonamide (PubChem CID 126506113) has the molecular formula C21H27FN4O5S2 and a molecular weight of 498.60 g/mol. Its IUPAC name is N-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]ethanesulfonamide
PubChem CID126506113
Molecular FormulaC21H27FN4O5S2
Molecular Weight498.60 g/mol
Exact Mass498.14
IUPAC NameN-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]ethanesulfonamide
SMILESCCS(=O)(=O)N(Cc1ccc(C(=O)NN)cc1F)c1cccc(CN2CCS(=O)(=O)CC2)c1
InChIInChI=1S/C21H27FN4O5S2/c1-2-33(30,31)26(15-18-7-6-17(13-20(18)22)21(27)24-23)19-5-3-4-16(12-19)14-25-8-10-32(28,29)11-9-25/h3-7,12-13H,2,8-11,14-15,23H2,1H3,(H,24,27)
InChIKeyDEVPNOVGLBUFBU-UHFFFAOYSA-N
XLogP1.02
TPSA129.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.60
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]ethanesulfonamide?
The IUPAC name of N-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]ethanesulfonamide (CID 126506113) is N-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]ethanesulfonamide.
What is the SMILES notation for N-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]ethanesulfonamide?
The canonical SMILES for N-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]ethanesulfonamide is CCS(=O)(=O)N(Cc1ccc(C(=O)NN)cc1F)c1cccc(CN2CCS(=O)(=O)CC2)c1.
What is the InChIKey of N-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]ethanesulfonamide?
The InChIKey is DEVPNOVGLBUFBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4O5S2/c1-2-33(30,31)26(15-18-7-6-17(13-20(18)22)21(27)24-23)19-5-3-4-16(12-19)14-25-8-10-32(28,29)11-9-25/h3-7,12-13H,2,8-11,14-15,23H2,1H3,(H,24,27).
What are the key properties of N-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]ethanesulfonamide?
N-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]ethanesulfonamide has a molecular weight of 498.60 g/mol, XLogP of 1.02, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]ethanesulfonamide is sourced from PubChem (CID 126506113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).