N-[(Z)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline

C20H24N4O6S — CID 6306859

IUPACN-[(Z)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
SMILESCCOc1ccc(/C=N\Nc2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])cc1OC
InChIInChI=1S/C20H24N4O6S/c1-3-30-19-9-6-15(12-20(19)29-2)14-21-22-17-8-7-16(13-18(17)24(25)26)31(27,28)23-10-4-5-11-23/h6-9,12-14,22H,3-5,10-11H2,1-2H3/b21-14-
InChIKeyKLRJHFWMRKVPDS-STZFKDTASA-N
MW448.50 g/mol
LogP3.23
Rot. Bonds9

About N-[(Z)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline

N-[(Z)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline (PubChem CID 6306859) has the molecular formula C20H24N4O6S and a molecular weight of 448.50 g/mol. Its IUPAC name is N-[(Z)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline.

Molecular Properties

Compound NameN-[(Z)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
PubChem CID6306859
Molecular FormulaC20H24N4O6S
Molecular Weight448.50 g/mol
Exact Mass448.14
IUPAC NameN-[(Z)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
SMILESCCOc1ccc(/C=N\Nc2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])cc1OC
InChIInChI=1S/C20H24N4O6S/c1-3-30-19-9-6-15(12-20(19)29-2)14-21-22-17-8-7-16(13-18(17)24(25)26)31(27,28)23-10-4-5-11-23/h6-9,12-14,22H,3-5,10-11H2,1-2H3/b21-14-
InChIKeyKLRJHFWMRKVPDS-STZFKDTASA-N
XLogP3.23
TPSA123.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 53.23
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-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
CID 4213565
N-[(Z)-(4-methoxyphenyl)methylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
CID 9014297
N-[(Z)-(2-methoxynaphthalen-1-yl)methylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
CID 6137952
1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[2-methoxy-4-[(Z)-[(4-morpholin-4-ylsulfonyl-2-nitrophenyl)hydrazinylidene]methyl]phenoxy]ethanone
CID 98394692
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-[[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
4-methoxy-2-[[(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)hydrazinylidene]methyl]phenol
CID 4251644
2-nitro-N-(pyridin-3-ylmethylideneamino)-4-pyrrolidin-1-ylsulfonylaniline
CID 3469162
N,N-diethyl-4-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 135615876
N,N-diethyl-4-[(2Z)-2-[(3-hydroxy-4-methoxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 6150101

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline?
The IUPAC name of N-[(Z)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline (CID 6306859) is N-[(Z)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline.
What is the SMILES notation for N-[(Z)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline?
The canonical SMILES for N-[(Z)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline is CCOc1ccc(/C=N\Nc2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])cc1OC.
What is the InChIKey of N-[(Z)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline?
The InChIKey is KLRJHFWMRKVPDS-STZFKDTASA-N. The full InChI is InChI=1S/C20H24N4O6S/c1-3-30-19-9-6-15(12-20(19)29-2)14-21-22-17-8-7-16(13-18(17)24(25)26)31(27,28)23-10-4-5-11-23/h6-9,12-14,22H,3-5,10-11H2,1-2H3/b21-14-.
What are the key properties of N-[(Z)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline?
N-[(Z)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline has a molecular weight of 448.50 g/mol, XLogP of 3.23, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline is sourced from PubChem (CID 6306859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).