5-methoxy-2-[C-methyl-N-(2-nitro-4-pyrrolidin-1-ylsulfonylanilino)carbonimidoyl]phenol

C19H22N4O6S — CID 3893577

IUPAC5-methoxy-2-[C-methyl-N-(2-nitro-4-pyrrolidin-1-ylsulfonylanilino)carbonimidoyl]phenol
SMILESCOc1ccc(C(C)=NNc2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])c(O)c1
InChIInChI=1S/C19H22N4O6S/c1-13(16-7-5-14(29-2)11-19(16)24)20-21-17-8-6-15(12-18(17)23(25)26)30(27,28)22-9-3-4-10-22/h5-8,11-12,21,24H,3-4,9-10H2,1-2H3
InChIKeyFNTHNSWOANVHMR-UHFFFAOYSA-N
MW434.47 g/mol
LogP2.93
Rot. Bonds7

About 5-methoxy-2-[C-methyl-N-(2-nitro-4-pyrrolidin-1-ylsulfonylanilino)carbonimidoyl]phenol

5-methoxy-2-[C-methyl-N-(2-nitro-4-pyrrolidin-1-ylsulfonylanilino)carbonimidoyl]phenol (PubChem CID 3893577) has the molecular formula C19H22N4O6S and a molecular weight of 434.47 g/mol. Its IUPAC name is 5-methoxy-2-[C-methyl-N-(2-nitro-4-pyrrolidin-1-ylsulfonylanilino)carbonimidoyl]phenol.

Molecular Properties

Compound Name5-methoxy-2-[C-methyl-N-(2-nitro-4-pyrrolidin-1-ylsulfonylanilino)carbonimidoyl]phenol
PubChem CID3893577
Molecular FormulaC19H22N4O6S
Molecular Weight434.47 g/mol
Exact Mass434.13
IUPAC Name5-methoxy-2-[C-methyl-N-(2-nitro-4-pyrrolidin-1-ylsulfonylanilino)carbonimidoyl]phenol
SMILESCOc1ccc(C(C)=NNc2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])c(O)c1
InChIInChI=1S/C19H22N4O6S/c1-13(16-7-5-14(29-2)11-19(16)24)20-21-17-8-6-15(12-18(17)23(25)26)30(27,28)22-9-3-4-10-22/h5-8,11-12,21,24H,3-4,9-10H2,1-2H3
InChIKeyFNTHNSWOANVHMR-UHFFFAOYSA-N
XLogP2.93
TPSA134.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.47
LogP ≤ 52.93
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)-1-(4-methoxyphenyl)ethylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
CID 6270425
4-[(2E)-2-[1-(2-hydroxy-4-methoxyphenyl)ethylidene]hydrazinyl]-N-(4-methoxyphenyl)-3-nitrobenzenesulfonamide
CID 135613704
4-methoxy-2-[[(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)hydrazinylidene]methyl]phenol
CID 4251644
N-[(Z)-(4-methoxyphenyl)methylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
CID 9014297
N-[(Z)-1-(5-methylthiophen-2-yl)ethylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
CID 9142489
2,4-dimethoxy-N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)aniline
CID 71903822
N-[(Z)-5-methylhexan-2-ylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
CID 6251475
N-(3-methoxyphenyl)-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 7995764
4-(azepan-1-ylsulfonyl)-N-[(3-methoxyphenyl)methyl]-2-nitroaniline
CID 9111209
N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)acetamide
CID 14226695
N-(4-methoxy-2-nitrophenyl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide
CID 3953912
4-[(2E)-2-[1-(2-hydroxyphenyl)ethylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 135684512

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-[C-methyl-N-(2-nitro-4-pyrrolidin-1-ylsulfonylanilino)carbonimidoyl]phenol?
The IUPAC name of 5-methoxy-2-[C-methyl-N-(2-nitro-4-pyrrolidin-1-ylsulfonylanilino)carbonimidoyl]phenol (CID 3893577) is 5-methoxy-2-[C-methyl-N-(2-nitro-4-pyrrolidin-1-ylsulfonylanilino)carbonimidoyl]phenol.
What is the SMILES notation for 5-methoxy-2-[C-methyl-N-(2-nitro-4-pyrrolidin-1-ylsulfonylanilino)carbonimidoyl]phenol?
The canonical SMILES for 5-methoxy-2-[C-methyl-N-(2-nitro-4-pyrrolidin-1-ylsulfonylanilino)carbonimidoyl]phenol is COc1ccc(C(C)=NNc2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])c(O)c1.
What is the InChIKey of 5-methoxy-2-[C-methyl-N-(2-nitro-4-pyrrolidin-1-ylsulfonylanilino)carbonimidoyl]phenol?
The InChIKey is FNTHNSWOANVHMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O6S/c1-13(16-7-5-14(29-2)11-19(16)24)20-21-17-8-6-15(12-18(17)23(25)26)30(27,28)22-9-3-4-10-22/h5-8,11-12,21,24H,3-4,9-10H2,1-2H3.
What are the key properties of 5-methoxy-2-[C-methyl-N-(2-nitro-4-pyrrolidin-1-ylsulfonylanilino)carbonimidoyl]phenol?
5-methoxy-2-[C-methyl-N-(2-nitro-4-pyrrolidin-1-ylsulfonylanilino)carbonimidoyl]phenol has a molecular weight of 434.47 g/mol, XLogP of 2.93, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-[C-methyl-N-(2-nitro-4-pyrrolidin-1-ylsulfonylanilino)carbonimidoyl]phenol is sourced from PubChem (CID 3893577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).