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

C18H20N4O6S — CID 5059307

IUPACN-[(4-methoxyphenyl)methylideneamino]-4-morpholin-4-ylsulfonyl-2-nitroaniline
SMILESCOc1ccc(C=NNc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C18H20N4O6S/c1-27-15-4-2-14(3-5-15)13-19-20-17-7-6-16(12-18(17)22(23)24)29(25,26)21-8-10-28-11-9-21/h2-7,12-13,20H,8-11H2,1H3
InChIKeyJJHUVUJYAUVVRB-UHFFFAOYSA-N
MW420.45 g/mol
LogP2.07
Rot. Bonds7

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

N-[(4-methoxyphenyl)methylideneamino]-4-morpholin-4-ylsulfonyl-2-nitroaniline (PubChem CID 5059307) has the molecular formula C18H20N4O6S and a molecular weight of 420.45 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methylideneamino]-4-morpholin-4-ylsulfonyl-2-nitroaniline.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methylideneamino]-4-morpholin-4-ylsulfonyl-2-nitroaniline
PubChem CID5059307
Molecular FormulaC18H20N4O6S
Molecular Weight420.45 g/mol
Exact Mass420.11
IUPAC NameN-[(4-methoxyphenyl)methylideneamino]-4-morpholin-4-ylsulfonyl-2-nitroaniline
SMILESCOc1ccc(C=NNc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C18H20N4O6S/c1-27-15-4-2-14(3-5-15)13-19-20-17-7-6-16(12-18(17)22(23)24)29(25,26)21-8-10-28-11-9-21/h2-7,12-13,20H,8-11H2,1H3
InChIKeyJJHUVUJYAUVVRB-UHFFFAOYSA-N
XLogP2.07
TPSA123.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.45
LogP ≤ 52.07
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-[(Z)-(4-methoxyphenyl)methylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
CID 9014297
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)methylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
CID 4106283
4-morpholin-4-ylsulfonyl-2-nitro-N-[(3-phenoxyphenyl)methylideneamino]aniline
CID 3561971
N-[(Z)-(3-bromophenyl)methylideneamino]-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 6073543
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-[(2,4-dimethylphenyl)methylideneamino]-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 5029807
methyl 4-[[(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)hydrazinylidene]methyl]benzoate
CID 4222783
N-(4-methoxyphenyl)-4-[(2Z)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 6153192
4-morpholin-4-ylsulfonyl-2-nitro-N-(thiophen-2-ylmethylideneamino)aniline
CID 5098433

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methylideneamino]-4-morpholin-4-ylsulfonyl-2-nitroaniline?
The IUPAC name of N-[(4-methoxyphenyl)methylideneamino]-4-morpholin-4-ylsulfonyl-2-nitroaniline (CID 5059307) is N-[(4-methoxyphenyl)methylideneamino]-4-morpholin-4-ylsulfonyl-2-nitroaniline.
What is the SMILES notation for N-[(4-methoxyphenyl)methylideneamino]-4-morpholin-4-ylsulfonyl-2-nitroaniline?
The canonical SMILES for N-[(4-methoxyphenyl)methylideneamino]-4-morpholin-4-ylsulfonyl-2-nitroaniline is COc1ccc(C=NNc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methylideneamino]-4-morpholin-4-ylsulfonyl-2-nitroaniline?
The InChIKey is JJHUVUJYAUVVRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O6S/c1-27-15-4-2-14(3-5-15)13-19-20-17-7-6-16(12-18(17)22(23)24)29(25,26)21-8-10-28-11-9-21/h2-7,12-13,20H,8-11H2,1H3.
What are the key properties of N-[(4-methoxyphenyl)methylideneamino]-4-morpholin-4-ylsulfonyl-2-nitroaniline?
N-[(4-methoxyphenyl)methylideneamino]-4-morpholin-4-ylsulfonyl-2-nitroaniline has a molecular weight of 420.45 g/mol, XLogP of 2.07, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methylideneamino]-4-morpholin-4-ylsulfonyl-2-nitroaniline is sourced from PubChem (CID 5059307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).