N-[(Z)-(3-bromophenyl)methylideneamino]-4-morpholin-4-ylsulfonyl-2-nitroaniline

C17H17BrN4O5S — CID 6073543

IUPACN-[(Z)-(3-bromophenyl)methylideneamino]-4-morpholin-4-ylsulfonyl-2-nitroaniline
SMILESO=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1N/N=C\c1cccc(Br)c1
InChIInChI=1S/C17H17BrN4O5S/c18-14-3-1-2-13(10-14)12-19-20-16-5-4-15(11-17(16)22(23)24)28(25,26)21-6-8-27-9-7-21/h1-5,10-12,20H,6-9H2/b19-12-
InChIKeyBKWMXJJLEAGIGJ-UNOMPAQXSA-N
MW469.32 g/mol
LogP2.82
Rot. Bonds6

About N-[(Z)-(3-bromophenyl)methylideneamino]-4-morpholin-4-ylsulfonyl-2-nitroaniline

N-[(Z)-(3-bromophenyl)methylideneamino]-4-morpholin-4-ylsulfonyl-2-nitroaniline (PubChem CID 6073543) has the molecular formula C17H17BrN4O5S and a molecular weight of 469.32 g/mol. Its IUPAC name is N-[(Z)-(3-bromophenyl)methylideneamino]-4-morpholin-4-ylsulfonyl-2-nitroaniline.

Molecular Properties

Compound NameN-[(Z)-(3-bromophenyl)methylideneamino]-4-morpholin-4-ylsulfonyl-2-nitroaniline
PubChem CID6073543
Molecular FormulaC17H17BrN4O5S
Molecular Weight469.32 g/mol
Exact Mass468.01
IUPAC NameN-[(Z)-(3-bromophenyl)methylideneamino]-4-morpholin-4-ylsulfonyl-2-nitroaniline
SMILESO=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1N/N=C\c1cccc(Br)c1
InChIInChI=1S/C17H17BrN4O5S/c18-14-3-1-2-13(10-14)12-19-20-16-5-4-15(11-17(16)22(23)24)28(25,26)21-6-8-27-9-7-21/h1-5,10-12,20H,6-9H2/b19-12-
InChIKeyBKWMXJJLEAGIGJ-UNOMPAQXSA-N
XLogP2.82
TPSA114.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.32
LogP ≤ 52.82
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-[(3-phenoxyphenyl)methylideneamino]aniline
CID 3561971
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
4-[(Z)-[(4-morpholin-4-ylsulfonyl-2-nitrophenyl)hydrazinylidene]methyl]benzoic acid
CID 6057612
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
N-[(4-morpholin-4-ylphenyl)methylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
CID 4106283
N-[(2,4-dimethylphenyl)methylideneamino]-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 5029807
1-[(E)-[(4-morpholin-4-ylsulfonyl-2-nitrophenyl)hydrazinylidene]methyl]naphthalen-2-ol
CID 135716394
4-morpholin-4-ylsulfonyl-2-nitro-N-[(Z)-[(2S)-2-phenylpropylidene]amino]aniline
CID 7420245
2-nitro-N-(pyridin-3-ylmethylideneamino)-4-pyrrolidin-1-ylsulfonylaniline
CID 3469162

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(3-bromophenyl)methylideneamino]-4-morpholin-4-ylsulfonyl-2-nitroaniline?
The IUPAC name of N-[(Z)-(3-bromophenyl)methylideneamino]-4-morpholin-4-ylsulfonyl-2-nitroaniline (CID 6073543) is N-[(Z)-(3-bromophenyl)methylideneamino]-4-morpholin-4-ylsulfonyl-2-nitroaniline.
What is the SMILES notation for N-[(Z)-(3-bromophenyl)methylideneamino]-4-morpholin-4-ylsulfonyl-2-nitroaniline?
The canonical SMILES for N-[(Z)-(3-bromophenyl)methylideneamino]-4-morpholin-4-ylsulfonyl-2-nitroaniline is O=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1N/N=C\c1cccc(Br)c1.
What is the InChIKey of N-[(Z)-(3-bromophenyl)methylideneamino]-4-morpholin-4-ylsulfonyl-2-nitroaniline?
The InChIKey is BKWMXJJLEAGIGJ-UNOMPAQXSA-N. The full InChI is InChI=1S/C17H17BrN4O5S/c18-14-3-1-2-13(10-14)12-19-20-16-5-4-15(11-17(16)22(23)24)28(25,26)21-6-8-27-9-7-21/h1-5,10-12,20H,6-9H2/b19-12-.
What are the key properties of N-[(Z)-(3-bromophenyl)methylideneamino]-4-morpholin-4-ylsulfonyl-2-nitroaniline?
N-[(Z)-(3-bromophenyl)methylideneamino]-4-morpholin-4-ylsulfonyl-2-nitroaniline has a molecular weight of 469.32 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(3-bromophenyl)methylideneamino]-4-morpholin-4-ylsulfonyl-2-nitroaniline is sourced from PubChem (CID 6073543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).