N-[(4-morpholin-4-ylphenyl)methylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline

C21H25N5O5S — CID 4106283

IUPACN-[(4-morpholin-4-ylphenyl)methylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
SMILESO=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1NN=Cc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C21H25N5O5S/c27-26(28)21-15-19(32(29,30)25-9-1-2-10-25)7-8-20(21)23-22-16-17-3-5-18(6-4-17)24-11-13-31-14-12-24/h3-8,15-16,23H,1-2,9-14H2
InChIKeyNYIBWHGRXWHJLG-UHFFFAOYSA-N
MW459.53 g/mol
LogP2.66
Rot. Bonds7

About N-[(4-morpholin-4-ylphenyl)methylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline

N-[(4-morpholin-4-ylphenyl)methylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline (PubChem CID 4106283) has the molecular formula C21H25N5O5S and a molecular weight of 459.53 g/mol. Its IUPAC name is N-[(4-morpholin-4-ylphenyl)methylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline.

Molecular Properties

Compound NameN-[(4-morpholin-4-ylphenyl)methylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
PubChem CID4106283
Molecular FormulaC21H25N5O5S
Molecular Weight459.53 g/mol
Exact Mass459.16
IUPAC NameN-[(4-morpholin-4-ylphenyl)methylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
SMILESO=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1NN=Cc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C21H25N5O5S/c27-26(28)21-15-19(32(29,30)25-9-1-2-10-25)7-8-20(21)23-22-16-17-3-5-18(6-4-17)24-11-13-31-14-12-24/h3-8,15-16,23H,1-2,9-14H2
InChIKeyNYIBWHGRXWHJLG-UHFFFAOYSA-N
XLogP2.66
TPSA117.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.53
LogP ≤ 52.66
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

4-morpholin-4-ylsulfonyl-2-nitro-N-[(Z)-(4-nitrophenyl)methylideneamino]aniline
CID 6105790
4-[(Z)-[(4-morpholin-4-ylsulfonyl-2-nitrophenyl)hydrazinylidene]methyl]benzoic acid
CID 6057612
N-(4-morpholin-4-ylphenyl)-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
CID 4789989
N-[(4-methoxyphenyl)methylideneamino]-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 5059307
N-[(Z)-(4-methoxyphenyl)methylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
CID 9014297
N-[(2,6-dichlorophenyl)methylideneamino]-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 5113890
N-[[4-(difluoromethoxy)phenyl]methylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
CID 3545191
N-[(Z)-(3-bromophenyl)methylideneamino]-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 6073543
methyl 4-[[(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)hydrazinylidene]methyl]benzoate
CID 4222783
4-morpholin-4-ylsulfonyl-2-nitro-N-(thiophen-2-ylmethylideneamino)aniline
CID 5098433
2-nitro-N-(pyridin-3-ylmethylideneamino)-4-pyrrolidin-1-ylsulfonylaniline
CID 3469162
N-[(E)-furan-2-ylmethylideneamino]-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 42991051

Frequently Asked Questions

What is the IUPAC name of N-[(4-morpholin-4-ylphenyl)methylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline?
The IUPAC name of N-[(4-morpholin-4-ylphenyl)methylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline (CID 4106283) is N-[(4-morpholin-4-ylphenyl)methylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline.
What is the SMILES notation for N-[(4-morpholin-4-ylphenyl)methylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline?
The canonical SMILES for N-[(4-morpholin-4-ylphenyl)methylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline is O=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1NN=Cc1ccc(N2CCOCC2)cc1.
What is the InChIKey of N-[(4-morpholin-4-ylphenyl)methylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline?
The InChIKey is NYIBWHGRXWHJLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O5S/c27-26(28)21-15-19(32(29,30)25-9-1-2-10-25)7-8-20(21)23-22-16-17-3-5-18(6-4-17)24-11-13-31-14-12-24/h3-8,15-16,23H,1-2,9-14H2.
What are the key properties of N-[(4-morpholin-4-ylphenyl)methylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline?
N-[(4-morpholin-4-ylphenyl)methylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline has a molecular weight of 459.53 g/mol, XLogP of 2.66, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-morpholin-4-ylphenyl)methylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline is sourced from PubChem (CID 4106283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).