4-methoxy-2-[[(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)hydrazinylidene]methyl]phenol

C18H20N4O6S — CID 4251644

IUPAC4-methoxy-2-[[(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)hydrazinylidene]methyl]phenol
SMILESCOc1ccc(O)c(C=NNc2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])c1
InChIInChI=1S/C18H20N4O6S/c1-28-14-4-7-18(23)13(10-14)12-19-20-16-6-5-15(11-17(16)22(24)25)29(26,27)21-8-2-3-9-21/h4-7,10-12,20,23H,2-3,8-9H2,1H3
InChIKeyMRLDAMSMRFUMKB-UHFFFAOYSA-N
MW420.45 g/mol
LogP2.54
Rot. Bonds7

About 4-methoxy-2-[[(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)hydrazinylidene]methyl]phenol

4-methoxy-2-[[(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)hydrazinylidene]methyl]phenol (PubChem CID 4251644) has the molecular formula C18H20N4O6S and a molecular weight of 420.45 g/mol. Its IUPAC name is 4-methoxy-2-[[(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)hydrazinylidene]methyl]phenol.

Molecular Properties

Compound Name4-methoxy-2-[[(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)hydrazinylidene]methyl]phenol
PubChem CID4251644
Molecular FormulaC18H20N4O6S
Molecular Weight420.45 g/mol
Exact Mass420.11
IUPAC Name4-methoxy-2-[[(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)hydrazinylidene]methyl]phenol
SMILESCOc1ccc(O)c(C=NNc2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])c1
InChIInChI=1S/C18H20N4O6S/c1-28-14-4-7-18(23)13(10-14)12-19-20-16-6-5-15(11-17(16)22(24)25)29(26,27)21-8-2-3-9-21/h4-7,10-12,20,23H,2-3,8-9H2,1H3
InChIKeyMRLDAMSMRFUMKB-UHFFFAOYSA-N
XLogP2.54
TPSA134.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.45
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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

N-[(Z)-(4-methoxyphenyl)methylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
CID 9014297
2-[[(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)hydrazinylidene]methyl]phenol
CID 4225514
3-[[(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)hydrazinylidene]methyl]benzene-1,2-diol
CID 3970976
5-methoxy-2-[C-methyl-N-(2-nitro-4-pyrrolidin-1-ylsulfonylanilino)carbonimidoyl]phenol
CID 3893577
N-(3-chlorophenyl)-4-[2-[(2-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 3311148
methyl 4-[[(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)hydrazinylidene]methyl]benzoate
CID 4222783
N-[(4-methoxyphenyl)methylideneamino]-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 5059307
N-[(Z)-1-(4-methoxyphenyl)ethylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
CID 6270425
4-methoxy-2-[[(2-morpholin-4-ylsulfonyl-4-nitrophenyl)hydrazinylidene]methyl]phenol
CID 3464213
N-[(2-bromophenyl)methylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
CID 5033961
4-methoxy-2-[(E)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenol
CID 135678800
N-[[4-(difluoromethoxy)phenyl]methylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
CID 3545191

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-[[(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)hydrazinylidene]methyl]phenol?
The IUPAC name of 4-methoxy-2-[[(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)hydrazinylidene]methyl]phenol (CID 4251644) is 4-methoxy-2-[[(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)hydrazinylidene]methyl]phenol.
What is the SMILES notation for 4-methoxy-2-[[(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)hydrazinylidene]methyl]phenol?
The canonical SMILES for 4-methoxy-2-[[(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)hydrazinylidene]methyl]phenol is COc1ccc(O)c(C=NNc2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])c1.
What is the InChIKey of 4-methoxy-2-[[(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)hydrazinylidene]methyl]phenol?
The InChIKey is MRLDAMSMRFUMKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O6S/c1-28-14-4-7-18(23)13(10-14)12-19-20-16-6-5-15(11-17(16)22(24)25)29(26,27)21-8-2-3-9-21/h4-7,10-12,20,23H,2-3,8-9H2,1H3.
What are the key properties of 4-methoxy-2-[[(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)hydrazinylidene]methyl]phenol?
4-methoxy-2-[[(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)hydrazinylidene]methyl]phenol has a molecular weight of 420.45 g/mol, XLogP of 2.54, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-[[(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)hydrazinylidene]methyl]phenol is sourced from PubChem (CID 4251644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).