N-[(Z)-(4-methoxyphenyl)methylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline

C18H20N4O5S — CID 9014297

IUPACN-[(Z)-(4-methoxyphenyl)methylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
SMILESCOc1ccc(/C=N\Nc2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C18H20N4O5S/c1-27-15-6-4-14(5-7-15)13-19-20-17-9-8-16(12-18(17)22(23)24)28(25,26)21-10-2-3-11-21/h4-9,12-13,20H,2-3,10-11H2,1H3/b19-13-
InChIKeyHBIQWHBIKUPDAV-UYRXBGFRSA-N
MW404.45 g/mol
LogP2.83
Rot. Bonds7

About N-[(Z)-(4-methoxyphenyl)methylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline

N-[(Z)-(4-methoxyphenyl)methylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline (PubChem CID 9014297) has the molecular formula C18H20N4O5S and a molecular weight of 404.45 g/mol. Its IUPAC name is N-[(Z)-(4-methoxyphenyl)methylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline.

Molecular Properties

Compound NameN-[(Z)-(4-methoxyphenyl)methylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
PubChem CID9014297
Molecular FormulaC18H20N4O5S
Molecular Weight404.45 g/mol
Exact Mass404.12
IUPAC NameN-[(Z)-(4-methoxyphenyl)methylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
SMILESCOc1ccc(/C=N\Nc2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C18H20N4O5S/c1-27-15-6-4-14(5-7-15)13-19-20-17-9-8-16(12-18(17)22(23)24)28(25,26)21-10-2-3-11-21/h4-9,12-13,20H,2-3,10-11H2,1H3/b19-13-
InChIKeyHBIQWHBIKUPDAV-UYRXBGFRSA-N
XLogP2.83
TPSA114.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[(4-methoxyphenyl)methylideneamino]-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 5059307
methyl 4-[[(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)hydrazinylidene]methyl]benzoate
CID 4222783
N-[[4-(difluoromethoxy)phenyl]methylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
CID 3545191
4-methoxy-2-[[(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)hydrazinylidene]methyl]phenol
CID 4251644
N-[(Z)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
CID 6306859
N-(4-methoxyphenyl)-4-[(2Z)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 6153192
N-[(4-morpholin-4-ylphenyl)methylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
CID 4106283
N-[(Z)-(2-methoxynaphthalen-1-yl)methylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
CID 6137952
N-[(Z)-1-(4-methoxyphenyl)ethylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
CID 6270425
N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
CID 4213565
N-(2-methoxyphenyl)-4-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 5221183
2-nitro-N-(pyridin-3-ylmethylideneamino)-4-pyrrolidin-1-ylsulfonylaniline
CID 3469162

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(4-methoxyphenyl)methylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline?
The IUPAC name of N-[(Z)-(4-methoxyphenyl)methylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline (CID 9014297) is N-[(Z)-(4-methoxyphenyl)methylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline.
What is the SMILES notation for N-[(Z)-(4-methoxyphenyl)methylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline?
The canonical SMILES for N-[(Z)-(4-methoxyphenyl)methylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline is COc1ccc(/C=N\Nc2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])cc1.
What is the InChIKey of N-[(Z)-(4-methoxyphenyl)methylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline?
The InChIKey is HBIQWHBIKUPDAV-UYRXBGFRSA-N. The full InChI is InChI=1S/C18H20N4O5S/c1-27-15-6-4-14(5-7-15)13-19-20-17-9-8-16(12-18(17)22(23)24)28(25,26)21-10-2-3-11-21/h4-9,12-13,20H,2-3,10-11H2,1H3/b19-13-.
What are the key properties of N-[(Z)-(4-methoxyphenyl)methylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline?
N-[(Z)-(4-methoxyphenyl)methylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline has a molecular weight of 404.45 g/mol, XLogP of 2.83, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(4-methoxyphenyl)methylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline is sourced from PubChem (CID 9014297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).