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

C22H22N4O5S — CID 6137952

IUPACN-[(Z)-(2-methoxynaphthalen-1-yl)methylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
SMILESCOc1ccc2ccccc2c1/C=N\Nc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C22H22N4O5S/c1-31-22-11-8-16-6-2-3-7-18(16)19(22)15-23-24-20-10-9-17(14-21(20)26(27)28)32(29,30)25-12-4-5-13-25/h2-3,6-11,14-15,24H,4-5,12-13H2,1H3/b23-15-
InChIKeyQWGTXYASDTXUET-HAHDFKILSA-N
MW454.51 g/mol
LogP3.99
Rot. Bonds7

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

N-[(Z)-(2-methoxynaphthalen-1-yl)methylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline (PubChem CID 6137952) has the molecular formula C22H22N4O5S and a molecular weight of 454.51 g/mol. Its IUPAC name is N-[(Z)-(2-methoxynaphthalen-1-yl)methylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline.

Molecular Properties

Compound NameN-[(Z)-(2-methoxynaphthalen-1-yl)methylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
PubChem CID6137952
Molecular FormulaC22H22N4O5S
Molecular Weight454.51 g/mol
Exact Mass454.13
IUPAC NameN-[(Z)-(2-methoxynaphthalen-1-yl)methylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
SMILESCOc1ccc2ccccc2c1/C=N\Nc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C22H22N4O5S/c1-31-22-11-8-16-6-2-3-7-18(16)19(22)15-23-24-20-10-9-17(14-21(20)26(27)28)32(29,30)25-12-4-5-13-25/h2-3,6-11,14-15,24H,4-5,12-13H2,1H3/b23-15-
InChIKeyQWGTXYASDTXUET-HAHDFKILSA-N
XLogP3.99
TPSA114.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.51
LogP ≤ 53.99
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-[(Z)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
CID 6306859
N-[(Z)-(4-methoxyphenyl)methylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
CID 9014297
N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
CID 4213565
1-[(E)-[(4-morpholin-4-ylsulfonyl-2-nitrophenyl)hydrazinylidene]methyl]naphthalen-2-ol
CID 135716394
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
methyl 4-[[(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)hydrazinylidene]methyl]benzoate
CID 4222783
3-[[(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)hydrazinylidene]methyl]benzene-1,2-diol
CID 3970976
N-[(2-chloroimidazo[1,2-a]pyridin-3-yl)methylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
CID 5061228
N-[(4-methoxyphenyl)methylideneamino]-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 5059307
2-nitro-N-(pyridin-3-ylmethylideneamino)-4-pyrrolidin-1-ylsulfonylaniline
CID 3469162

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(2-methoxynaphthalen-1-yl)methylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline?
The IUPAC name of N-[(Z)-(2-methoxynaphthalen-1-yl)methylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline (CID 6137952) is N-[(Z)-(2-methoxynaphthalen-1-yl)methylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline.
What is the SMILES notation for N-[(Z)-(2-methoxynaphthalen-1-yl)methylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline?
The canonical SMILES for N-[(Z)-(2-methoxynaphthalen-1-yl)methylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline is COc1ccc2ccccc2c1/C=N\Nc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-].
What is the InChIKey of N-[(Z)-(2-methoxynaphthalen-1-yl)methylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline?
The InChIKey is QWGTXYASDTXUET-HAHDFKILSA-N. The full InChI is InChI=1S/C22H22N4O5S/c1-31-22-11-8-16-6-2-3-7-18(16)19(22)15-23-24-20-10-9-17(14-21(20)26(27)28)32(29,30)25-12-4-5-13-25/h2-3,6-11,14-15,24H,4-5,12-13H2,1H3/b23-15-.
What are the key properties of N-[(Z)-(2-methoxynaphthalen-1-yl)methylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline?
N-[(Z)-(2-methoxynaphthalen-1-yl)methylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline has a molecular weight of 454.51 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(2-methoxynaphthalen-1-yl)methylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline is sourced from PubChem (CID 6137952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).