3-[[(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)hydrazinylidene]methyl]benzene-1,2-diol

C17H18N4O6S — CID 3970976

IUPAC3-[[(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)hydrazinylidene]methyl]benzene-1,2-diol
SMILESO=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1NN=Cc1cccc(O)c1O
InChIInChI=1S/C17H18N4O6S/c22-16-5-3-4-12(17(16)23)11-18-19-14-7-6-13(10-15(14)21(24)25)28(26,27)20-8-1-2-9-20/h3-7,10-11,19,22-23H,1-2,8-9H2
InChIKeyPDKVWXITDIJNES-UHFFFAOYSA-N
MW406.42 g/mol
LogP2.24
Rot. Bonds6

About 3-[[(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)hydrazinylidene]methyl]benzene-1,2-diol

3-[[(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)hydrazinylidene]methyl]benzene-1,2-diol (PubChem CID 3970976) has the molecular formula C17H18N4O6S and a molecular weight of 406.42 g/mol. Its IUPAC name is 3-[[(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)hydrazinylidene]methyl]benzene-1,2-diol.

Molecular Properties

Compound Name3-[[(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)hydrazinylidene]methyl]benzene-1,2-diol
PubChem CID3970976
Molecular FormulaC17H18N4O6S
Molecular Weight406.42 g/mol
Exact Mass406.09
IUPAC Name3-[[(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)hydrazinylidene]methyl]benzene-1,2-diol
SMILESO=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1NN=Cc1cccc(O)c1O
InChIInChI=1S/C17H18N4O6S/c22-16-5-3-4-12(17(16)23)11-18-19-14-7-6-13(10-15(14)21(24)25)28(26,27)20-8-1-2-9-20/h3-7,10-11,19,22-23H,1-2,8-9H2
InChIKeyPDKVWXITDIJNES-UHFFFAOYSA-N
XLogP2.24
TPSA145.37 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.42
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

2-[[(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)hydrazinylidene]methyl]phenol
CID 4225514
N-[(2-bromophenyl)methylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
CID 5033961
4-methoxy-2-[[(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)hydrazinylidene]methyl]phenol
CID 4251644
2-[[4-[(2Z)-2-[(2,3-dihydroxyphenyl)methylidene]hydrazinyl]-3-nitrophenyl]sulfonylamino]benzoic acid
CID 135881855
methyl 4-[[(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)hydrazinylidene]methyl]benzoate
CID 4222783
2-nitro-N-(pyridin-3-ylmethylideneamino)-4-pyrrolidin-1-ylsulfonylaniline
CID 3469162
4-[(2E)-2-[(2,3-dihydroxyphenyl)methylidene]hydrazinyl]-N-(2-methoxyphenyl)-3-nitrobenzenesulfonamide
CID 135683885
N-[(2,6-dichlorophenyl)methylideneamino]-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 5113890
N-[(Z)-(4-methoxyphenyl)methylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
CID 9014297
N-[(4-morpholin-4-ylphenyl)methylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
CID 4106283
2-[(Z)-[[2-(azepan-1-ylsulfonyl)-4-nitrophenyl]hydrazinylidene]methyl]phenol
CID 137172687
N-[[4-(difluoromethoxy)phenyl]methylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
CID 3545191

Frequently Asked Questions

What is the IUPAC name of 3-[[(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)hydrazinylidene]methyl]benzene-1,2-diol?
The IUPAC name of 3-[[(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)hydrazinylidene]methyl]benzene-1,2-diol (CID 3970976) is 3-[[(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)hydrazinylidene]methyl]benzene-1,2-diol.
What is the SMILES notation for 3-[[(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)hydrazinylidene]methyl]benzene-1,2-diol?
The canonical SMILES for 3-[[(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)hydrazinylidene]methyl]benzene-1,2-diol is O=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1NN=Cc1cccc(O)c1O.
What is the InChIKey of 3-[[(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)hydrazinylidene]methyl]benzene-1,2-diol?
The InChIKey is PDKVWXITDIJNES-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O6S/c22-16-5-3-4-12(17(16)23)11-18-19-14-7-6-13(10-15(14)21(24)25)28(26,27)20-8-1-2-9-20/h3-7,10-11,19,22-23H,1-2,8-9H2.
What are the key properties of 3-[[(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)hydrazinylidene]methyl]benzene-1,2-diol?
3-[[(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)hydrazinylidene]methyl]benzene-1,2-diol has a molecular weight of 406.42 g/mol, XLogP of 2.24, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)hydrazinylidene]methyl]benzene-1,2-diol is sourced from PubChem (CID 3970976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).