N-[bis(benzylsulfanyl)methylidene]-4-nitrobenzenesulfonamide

C21H18N2O4S3 — CID 1250808

IUPACN-[bis(benzylsulfanyl)methylidene]-4-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)N=C(SCc2ccccc2)SCc2ccccc2)cc1
InChIInChI=1S/C21H18N2O4S3/c24-23(25)19-11-13-20(14-12-19)30(26,27)22-21(28-15-17-7-3-1-4-8-17)29-16-18-9-5-2-6-10-18/h1-14H,15-16H2
InChIKeySTOUCLKGQYOHSV-UHFFFAOYSA-N
MW458.59 g/mol
LogP5.51
Rot. Bonds7

About N-[bis(benzylsulfanyl)methylidene]-4-nitrobenzenesulfonamide

N-[bis(benzylsulfanyl)methylidene]-4-nitrobenzenesulfonamide (PubChem CID 1250808) has the molecular formula C21H18N2O4S3 and a molecular weight of 458.59 g/mol. Its IUPAC name is N-[bis(benzylsulfanyl)methylidene]-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[bis(benzylsulfanyl)methylidene]-4-nitrobenzenesulfonamide
PubChem CID1250808
Molecular FormulaC21H18N2O4S3
Molecular Weight458.59 g/mol
Exact Mass458.04
IUPAC NameN-[bis(benzylsulfanyl)methylidene]-4-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)N=C(SCc2ccccc2)SCc2ccccc2)cc1
InChIInChI=1S/C21H18N2O4S3/c24-23(25)19-11-13-20(14-12-19)30(26,27)22-21(28-15-17-7-3-1-4-8-17)29-16-18-9-5-2-6-10-18/h1-14H,15-16H2
InChIKeySTOUCLKGQYOHSV-UHFFFAOYSA-N
XLogP5.51
TPSA89.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.59
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-benzylsulfanylpropylidene-ethyl-(4-nitrophenyl)azanium
CID 134971653
(NZ)-N-benzylidene-4-nitrobenzenesulfonamide
CID 6045437
N-chloro-N'-(4-nitrophenyl)sulfonylethanimidamide
CID 5151579
nitrobenzene;phenylmethanol
CID 160558550
1-(hydroxysulfanylmethyl)-4-nitrobenzene
CID 163691163
N'-(4-methylphenyl)sulfonyl-4-nitro-N-phenylbenzenecarboximidamide
CID 2951197
1,4-bis[(4-nitrophenyl)methylsulfanylmethyl]benzene
CID 10365975
1-nitro-4-[(phenyldisulfanyl)methyl]benzene
CID 14792651
(4-nitrophenyl) 2-benzylsulfanylacetate
CID 14410541
4-nitro-N-(2-phenylethyl)benzenesulfonamide
CID 682201
(E)-2-[bis(benzylsulfanyl)methylidene]-5-(4-nitrophenyl)-3-oxopent-4-enoic acid
CID 135003042
2-diazo-N,N-dimethyl-N'-(4-nitrophenyl)sulfonyl-2-phenylethanimidamide
CID 134912402

Frequently Asked Questions

What is the IUPAC name of N-[bis(benzylsulfanyl)methylidene]-4-nitrobenzenesulfonamide?
The IUPAC name of N-[bis(benzylsulfanyl)methylidene]-4-nitrobenzenesulfonamide (CID 1250808) is N-[bis(benzylsulfanyl)methylidene]-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[bis(benzylsulfanyl)methylidene]-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[bis(benzylsulfanyl)methylidene]-4-nitrobenzenesulfonamide is O=[N+]([O-])c1ccc(S(=O)(=O)N=C(SCc2ccccc2)SCc2ccccc2)cc1.
What is the InChIKey of N-[bis(benzylsulfanyl)methylidene]-4-nitrobenzenesulfonamide?
The InChIKey is STOUCLKGQYOHSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O4S3/c24-23(25)19-11-13-20(14-12-19)30(26,27)22-21(28-15-17-7-3-1-4-8-17)29-16-18-9-5-2-6-10-18/h1-14H,15-16H2.
What are the key properties of N-[bis(benzylsulfanyl)methylidene]-4-nitrobenzenesulfonamide?
N-[bis(benzylsulfanyl)methylidene]-4-nitrobenzenesulfonamide has a molecular weight of 458.59 g/mol, XLogP of 5.51, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[bis(benzylsulfanyl)methylidene]-4-nitrobenzenesulfonamide is sourced from PubChem (CID 1250808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).