N-[(2,4-dimethylphenyl)methylideneamino]-4-morpholin-4-ylsulfonyl-2-nitroaniline

C19H22N4O5S — CID 5029807

IUPACN-[(2,4-dimethylphenyl)methylideneamino]-4-morpholin-4-ylsulfonyl-2-nitroaniline
SMILESCc1ccc(C=NNc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])c(C)c1
InChIInChI=1S/C19H22N4O5S/c1-14-3-4-16(15(2)11-14)13-20-21-18-6-5-17(12-19(18)23(24)25)29(26,27)22-7-9-28-10-8-22/h3-6,11-13,21H,7-10H2,1-2H3
InChIKeyYMGDVVBPHJELAB-UHFFFAOYSA-N
MW418.48 g/mol
LogP2.68
Rot. Bonds6

About N-[(2,4-dimethylphenyl)methylideneamino]-4-morpholin-4-ylsulfonyl-2-nitroaniline

N-[(2,4-dimethylphenyl)methylideneamino]-4-morpholin-4-ylsulfonyl-2-nitroaniline (PubChem CID 5029807) has the molecular formula C19H22N4O5S and a molecular weight of 418.48 g/mol. Its IUPAC name is N-[(2,4-dimethylphenyl)methylideneamino]-4-morpholin-4-ylsulfonyl-2-nitroaniline.

Molecular Properties

Compound NameN-[(2,4-dimethylphenyl)methylideneamino]-4-morpholin-4-ylsulfonyl-2-nitroaniline
PubChem CID5029807
Molecular FormulaC19H22N4O5S
Molecular Weight418.48 g/mol
Exact Mass418.13
IUPAC NameN-[(2,4-dimethylphenyl)methylideneamino]-4-morpholin-4-ylsulfonyl-2-nitroaniline
SMILESCc1ccc(C=NNc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])c(C)c1
InChIInChI=1S/C19H22N4O5S/c1-14-3-4-16(15(2)11-14)13-20-21-18-6-5-17(12-19(18)23(24)25)29(26,27)22-7-9-28-10-8-22/h3-6,11-13,21H,7-10H2,1-2H3
InChIKeyYMGDVVBPHJELAB-UHFFFAOYSA-N
XLogP2.68
TPSA114.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 52.68
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

4-morpholin-4-ylsulfonyl-2-nitro-N-[(Z)-(4-nitrophenyl)methylideneamino]aniline
CID 6105790
N-[(2,6-dichlorophenyl)methylideneamino]-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 5113890
N-[(4-methoxyphenyl)methylideneamino]-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 5059307
4-morpholin-4-ylsulfonyl-2-nitro-N-(thiophen-2-ylmethylideneamino)aniline
CID 5098433
N-[(E)-furan-2-ylmethylideneamino]-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 42991051
4-[(Z)-[(4-morpholin-4-ylsulfonyl-2-nitrophenyl)hydrazinylidene]methyl]benzoic acid
CID 6057612
N-[(Z)-(3-bromophenyl)methylideneamino]-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 6073543
N-[(4-morpholin-4-ylphenyl)methylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
CID 4106283
4-morpholin-4-ylsulfonyl-2-nitro-N-[(Z)-[(2S)-2-phenylpropylidene]amino]aniline
CID 7420245
1-[(E)-[(4-morpholin-4-ylsulfonyl-2-nitrophenyl)hydrazinylidene]methyl]naphthalen-2-ol
CID 135716394
5-(hydroxymethyl)-2-methyl-4-[[(4-morpholin-4-ylsulfonyl-2-nitrophenyl)hydrazinylidene]methyl]pyridin-3-ol
CID 4214543
4-morpholin-4-ylsulfonyl-2-nitro-N-[(3-phenoxyphenyl)methylideneamino]aniline
CID 3561971

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dimethylphenyl)methylideneamino]-4-morpholin-4-ylsulfonyl-2-nitroaniline?
The IUPAC name of N-[(2,4-dimethylphenyl)methylideneamino]-4-morpholin-4-ylsulfonyl-2-nitroaniline (CID 5029807) is N-[(2,4-dimethylphenyl)methylideneamino]-4-morpholin-4-ylsulfonyl-2-nitroaniline.
What is the SMILES notation for N-[(2,4-dimethylphenyl)methylideneamino]-4-morpholin-4-ylsulfonyl-2-nitroaniline?
The canonical SMILES for N-[(2,4-dimethylphenyl)methylideneamino]-4-morpholin-4-ylsulfonyl-2-nitroaniline is Cc1ccc(C=NNc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])c(C)c1.
What is the InChIKey of N-[(2,4-dimethylphenyl)methylideneamino]-4-morpholin-4-ylsulfonyl-2-nitroaniline?
The InChIKey is YMGDVVBPHJELAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O5S/c1-14-3-4-16(15(2)11-14)13-20-21-18-6-5-17(12-19(18)23(24)25)29(26,27)22-7-9-28-10-8-22/h3-6,11-13,21H,7-10H2,1-2H3.
What are the key properties of N-[(2,4-dimethylphenyl)methylideneamino]-4-morpholin-4-ylsulfonyl-2-nitroaniline?
N-[(2,4-dimethylphenyl)methylideneamino]-4-morpholin-4-ylsulfonyl-2-nitroaniline has a molecular weight of 418.48 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dimethylphenyl)methylideneamino]-4-morpholin-4-ylsulfonyl-2-nitroaniline is sourced from PubChem (CID 5029807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).