3-nitro-4-[(2E)-2-(1H-pyrrol-2-ylmethylidene)hydrazinyl]benzenesulfonamide

C11H11N5O4S — CID 135752106

IUPAC3-nitro-4-[(2E)-2-(1H-pyrrol-2-ylmethylidene)hydrazinyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(N/N=C/c2ccc[nH]2)c([N+](=O)[O-])c1
InChIInChI=1S/C11H11N5O4S/c12-21(19,20)9-3-4-10(11(6-9)16(17)18)15-14-7-8-2-1-5-13-8/h1-7,13,15H,(H2,12,19,20)/b14-7+
InChIKeyGURLBPOZCBFOIA-VGOFMYFVSA-N
MW309.31 g/mol
LogP1.02
Rot. Bonds5

About 3-nitro-4-[(2E)-2-(1H-pyrrol-2-ylmethylidene)hydrazinyl]benzenesulfonamide

3-nitro-4-[(2E)-2-(1H-pyrrol-2-ylmethylidene)hydrazinyl]benzenesulfonamide (PubChem CID 135752106) has the molecular formula C11H11N5O4S and a molecular weight of 309.31 g/mol. Its IUPAC name is 3-nitro-4-[(2E)-2-(1H-pyrrol-2-ylmethylidene)hydrazinyl]benzenesulfonamide.

Molecular Properties

Compound Name3-nitro-4-[(2E)-2-(1H-pyrrol-2-ylmethylidene)hydrazinyl]benzenesulfonamide
PubChem CID135752106
Molecular FormulaC11H11N5O4S
Molecular Weight309.31 g/mol
Exact Mass309.05
IUPAC Name3-nitro-4-[(2E)-2-(1H-pyrrol-2-ylmethylidene)hydrazinyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(N/N=C/c2ccc[nH]2)c([N+](=O)[O-])c1
InChIInChI=1S/C11H11N5O4S/c12-21(19,20)9-3-4-10(11(6-9)16(17)18)15-14-7-8-2-1-5-13-8/h1-7,13,15H,(H2,12,19,20)/b14-7+
InChIKeyGURLBPOZCBFOIA-VGOFMYFVSA-N
XLogP1.02
TPSA143.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.31
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

2-nitro-N-[(E)-1H-pyrrol-2-ylmethylideneamino]aniline
CID 135620066
4-[2-[(3,4-dihydroxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 4077408
4-[2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 4990748
4-[(2Z)-2-[(3-methylthiophen-2-yl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 6043053
4-[2-[(3-methylthiophen-2-yl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 4230490
2-[(Z)-[(2-nitro-4-sulfamoylphenyl)hydrazinylidene]methyl]benzoic acid
CID 6303781
3-nitro-4-[2-[(2,4,6-trimethoxyphenyl)methylidene]hydrazinyl]benzenesulfonamide
CID 3424586
[4-[[(2-nitro-4-sulfamoylphenyl)hydrazinylidene]methyl]phenyl] 3-nitrobenzoate
CID 3876384
4-[2-[[3,4-bis(phenylmethoxy)phenyl]methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 4638398
4-[(2E)-2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 18280389
4-nitro-N-[(Z)-1H-pyrrol-2-ylmethylideneamino]benzenesulfonamide
CID 136851968
3-nitro-4-[(2Z)-2-(1-phenylethylidene)hydrazinyl]benzenesulfonamide
CID 6116556

Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-[(2E)-2-(1H-pyrrol-2-ylmethylidene)hydrazinyl]benzenesulfonamide?
The IUPAC name of 3-nitro-4-[(2E)-2-(1H-pyrrol-2-ylmethylidene)hydrazinyl]benzenesulfonamide (CID 135752106) is 3-nitro-4-[(2E)-2-(1H-pyrrol-2-ylmethylidene)hydrazinyl]benzenesulfonamide.
What is the SMILES notation for 3-nitro-4-[(2E)-2-(1H-pyrrol-2-ylmethylidene)hydrazinyl]benzenesulfonamide?
The canonical SMILES for 3-nitro-4-[(2E)-2-(1H-pyrrol-2-ylmethylidene)hydrazinyl]benzenesulfonamide is NS(=O)(=O)c1ccc(N/N=C/c2ccc[nH]2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-4-[(2E)-2-(1H-pyrrol-2-ylmethylidene)hydrazinyl]benzenesulfonamide?
The InChIKey is GURLBPOZCBFOIA-VGOFMYFVSA-N. The full InChI is InChI=1S/C11H11N5O4S/c12-21(19,20)9-3-4-10(11(6-9)16(17)18)15-14-7-8-2-1-5-13-8/h1-7,13,15H,(H2,12,19,20)/b14-7+.
What are the key properties of 3-nitro-4-[(2E)-2-(1H-pyrrol-2-ylmethylidene)hydrazinyl]benzenesulfonamide?
3-nitro-4-[(2E)-2-(1H-pyrrol-2-ylmethylidene)hydrazinyl]benzenesulfonamide has a molecular weight of 309.31 g/mol, XLogP of 1.02, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-[(2E)-2-(1H-pyrrol-2-ylmethylidene)hydrazinyl]benzenesulfonamide is sourced from PubChem (CID 135752106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).