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

C19H20N4O6S — CID 4222783

IUPACmethyl 4-[[(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)hydrazinylidene]methyl]benzoate
SMILESCOC(=O)c1ccc(C=NNc2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C19H20N4O6S/c1-29-19(24)15-6-4-14(5-7-15)13-20-21-17-9-8-16(12-18(17)23(25)26)30(27,28)22-10-2-3-11-22/h4-9,12-13,21H,2-3,10-11H2,1H3
InChIKeyVXDKOBMJOCOLBP-UHFFFAOYSA-N
MW432.46 g/mol
LogP2.61
Rot. Bonds7

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

methyl 4-[[(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)hydrazinylidene]methyl]benzoate (PubChem CID 4222783) has the molecular formula C19H20N4O6S and a molecular weight of 432.46 g/mol. Its IUPAC name is methyl 4-[[(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)hydrazinylidene]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)hydrazinylidene]methyl]benzoate
PubChem CID4222783
Molecular FormulaC19H20N4O6S
Molecular Weight432.46 g/mol
Exact Mass432.11
IUPAC Namemethyl 4-[[(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)hydrazinylidene]methyl]benzoate
SMILESCOC(=O)c1ccc(C=NNc2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C19H20N4O6S/c1-29-19(24)15-6-4-14(5-7-15)13-20-21-17-9-8-16(12-18(17)23(25)26)30(27,28)22-10-2-3-11-22/h4-9,12-13,21H,2-3,10-11H2,1H3
InChIKeyVXDKOBMJOCOLBP-UHFFFAOYSA-N
XLogP2.61
TPSA131.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.46
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

N-[(Z)-(4-methoxyphenyl)methylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
CID 9014297
4-[(Z)-[(4-morpholin-4-ylsulfonyl-2-nitrophenyl)hydrazinylidene]methyl]benzoic acid
CID 6057612
N-[[4-(difluoromethoxy)phenyl]methylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
CID 3545191
N-[(4-morpholin-4-ylphenyl)methylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
CID 4106283
N-[(Z)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
CID 6306859
N-[(4-methoxyphenyl)methylideneamino]-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 5059307
4-methoxy-2-[[(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)hydrazinylidene]methyl]phenol
CID 4251644
3-[[(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)hydrazinylidene]methyl]benzene-1,2-diol
CID 3970976
2-[[(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)hydrazinylidene]methyl]phenol
CID 4225514
2-nitro-N-(pyridin-3-ylmethylideneamino)-4-pyrrolidin-1-ylsulfonylaniline
CID 3469162
4-morpholin-4-ylsulfonyl-2-nitro-N-[(Z)-(4-nitrophenyl)methylideneamino]aniline
CID 6105790
N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
CID 4213565

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)hydrazinylidene]methyl]benzoate?
The IUPAC name of methyl 4-[[(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)hydrazinylidene]methyl]benzoate (CID 4222783) is methyl 4-[[(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)hydrazinylidene]methyl]benzoate.
What is the SMILES notation for methyl 4-[[(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)hydrazinylidene]methyl]benzoate?
The canonical SMILES for methyl 4-[[(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)hydrazinylidene]methyl]benzoate is COC(=O)c1ccc(C=NNc2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])cc1.
What is the InChIKey of methyl 4-[[(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)hydrazinylidene]methyl]benzoate?
The InChIKey is VXDKOBMJOCOLBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O6S/c1-29-19(24)15-6-4-14(5-7-15)13-20-21-17-9-8-16(12-18(17)23(25)26)30(27,28)22-10-2-3-11-22/h4-9,12-13,21H,2-3,10-11H2,1H3.
What are the key properties of methyl 4-[[(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)hydrazinylidene]methyl]benzoate?
methyl 4-[[(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)hydrazinylidene]methyl]benzoate has a molecular weight of 432.46 g/mol, XLogP of 2.61, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)hydrazinylidene]methyl]benzoate is sourced from PubChem (CID 4222783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).