N'-(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)-3-nitrobenzenesulfonohydrazide

C20H26N4O5S2 — CID 90912674

IUPACN'-(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)-3-nitrobenzenesulfonohydrazide
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)NNC(CCN2CCOCC2)CSc2ccccc2)c1
InChIInChI=1S/C20H26N4O5S2/c25-24(26)18-5-4-8-20(15-18)31(27,28)22-21-17(9-10-23-11-13-29-14-12-23)16-30-19-6-2-1-3-7-19/h1-8,15,17,21-22H,9-14,16H2
InChIKeyFVCMGCLKBKPJGJ-UHFFFAOYSA-N
MW466.59 g/mol
LogP2.26
Rot. Bonds11

About N'-(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)-3-nitrobenzenesulfonohydrazide

N'-(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)-3-nitrobenzenesulfonohydrazide (PubChem CID 90912674) has the molecular formula C20H26N4O5S2 and a molecular weight of 466.59 g/mol. Its IUPAC name is N'-(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)-3-nitrobenzenesulfonohydrazide.

Molecular Properties

Compound NameN'-(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)-3-nitrobenzenesulfonohydrazide
PubChem CID90912674
Molecular FormulaC20H26N4O5S2
Molecular Weight466.59 g/mol
Exact Mass466.13
IUPAC NameN'-(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)-3-nitrobenzenesulfonohydrazide
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)NNC(CCN2CCOCC2)CSc2ccccc2)c1
InChIInChI=1S/C20H26N4O5S2/c25-24(26)18-5-4-8-20(15-18)31(27,28)22-21-17(9-10-23-11-13-29-14-12-23)16-30-19-6-2-1-3-7-19/h1-8,15,17,21-22H,9-14,16H2
InChIKeyFVCMGCLKBKPJGJ-UHFFFAOYSA-N
XLogP2.26
TPSA113.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.59
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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'-(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)-3-nitrobenzenesulfonohydrazide?
The IUPAC name of N'-(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)-3-nitrobenzenesulfonohydrazide (CID 90912674) is N'-(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)-3-nitrobenzenesulfonohydrazide.
What is the SMILES notation for N'-(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)-3-nitrobenzenesulfonohydrazide?
The canonical SMILES for N'-(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)-3-nitrobenzenesulfonohydrazide is O=[N+]([O-])c1cccc(S(=O)(=O)NNC(CCN2CCOCC2)CSc2ccccc2)c1.
What is the InChIKey of N'-(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)-3-nitrobenzenesulfonohydrazide?
The InChIKey is FVCMGCLKBKPJGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O5S2/c25-24(26)18-5-4-8-20(15-18)31(27,28)22-21-17(9-10-23-11-13-29-14-12-23)16-30-19-6-2-1-3-7-19/h1-8,15,17,21-22H,9-14,16H2.
What are the key properties of N'-(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)-3-nitrobenzenesulfonohydrazide?
N'-(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)-3-nitrobenzenesulfonohydrazide has a molecular weight of 466.59 g/mol, XLogP of 2.26, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)-3-nitrobenzenesulfonohydrazide is sourced from PubChem (CID 90912674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).