2-[1-[3-[1-(hydroxyamino)ethenyl]phenyl]propyl]-5-nitro-N-[4-(2-sulfamoylphenyl)phenyl]benzamide

C30H28N4O6S — CID 142083486

IUPAC2-[1-[3-[1-(hydroxyamino)ethenyl]phenyl]propyl]-5-nitro-N-[4-(2-sulfamoylphenyl)phenyl]benzamide
SMILESC=C(NO)c1cccc(C(CC)c2ccc([N+](=O)[O-])cc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1
InChIInChI=1S/C30H28N4O6S/c1-3-25(22-8-6-7-21(17-22)19(2)33-36)27-16-15-24(34(37)38)18-28(27)30(35)32-23-13-11-20(12-14-23)26-9-4-5-10-29(26)41(31,39)40/h4-18,25,33,36H,2-3H2,1H3,(H,32,35)(H2,31,39,40)
InChIKeyJBYHXRVWMQQDTC-UHFFFAOYSA-N
MW572.64 g/mol
LogP5.65
Rot. Bonds10

About 2-[1-[3-[1-(hydroxyamino)ethenyl]phenyl]propyl]-5-nitro-N-[4-(2-sulfamoylphenyl)phenyl]benzamide

2-[1-[3-[1-(hydroxyamino)ethenyl]phenyl]propyl]-5-nitro-N-[4-(2-sulfamoylphenyl)phenyl]benzamide (PubChem CID 142083486) has the molecular formula C30H28N4O6S and a molecular weight of 572.64 g/mol. Its IUPAC name is 2-[1-[3-[1-(hydroxyamino)ethenyl]phenyl]propyl]-5-nitro-N-[4-(2-sulfamoylphenyl)phenyl]benzamide.

Molecular Properties

Compound Name2-[1-[3-[1-(hydroxyamino)ethenyl]phenyl]propyl]-5-nitro-N-[4-(2-sulfamoylphenyl)phenyl]benzamide
PubChem CID142083486
Molecular FormulaC30H28N4O6S
Molecular Weight572.64 g/mol
Exact Mass572.17
IUPAC Name2-[1-[3-[1-(hydroxyamino)ethenyl]phenyl]propyl]-5-nitro-N-[4-(2-sulfamoylphenyl)phenyl]benzamide
SMILESC=C(NO)c1cccc(C(CC)c2ccc([N+](=O)[O-])cc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1
InChIInChI=1S/C30H28N4O6S/c1-3-25(22-8-6-7-21(17-22)19(2)33-36)27-16-15-24(34(37)38)18-28(27)30(35)32-23-13-11-20(12-14-23)26-9-4-5-10-29(26)41(31,39)40/h4-18,25,33,36H,2-3H2,1H3,(H,32,35)(H2,31,39,40)
InChIKeyJBYHXRVWMQQDTC-UHFFFAOYSA-N
XLogP5.65
TPSA164.66 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.64
LogP ≤ 55.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[3-(1-aminoethenyl)phenoxy]-5-nitro-N-[4-(2-sulfamoylphenyl)phenyl]benzamide
CID 142082839
2-[3-(N'-hydroxycarbamimidoyl)phenoxy]-5-nitro-N-[4-(2-sulfamoylphenyl)phenyl]benzamide
CID 73460716
3-[[(2S)-butan-2-yl]amino]-N'-hydroxybenzenecarboximidamide;[4-(2-sulfamoylphenyl)phenyl]carbamic acid
CID 173252952
N-[4-(4-bromoanilino)-4-oxobutan-2-yl]-4-(2-sulfamoylphenyl)benzamide
CID 10118630
N-(2-butan-2-ylphenyl)-4-(2-sulfamoylphenyl)benzamide
CID 142083128
N-[4-(3-nitrophenyl)phenyl]benzamide
CID 173440643
N-[4-[[(2S)-butan-2-yl]sulfamoyl]phenyl]-2-chloro-4-nitrobenzamide
CID 1306199
2-chloro-N-[4-[2-(1,3-dioxoisoindol-2-yl)butoxy]phenyl]-5-nitrobenzamide
CID 139962950
2-acetamido-4-nitro-N-(4-sulfamoylphenyl)benzamide
CID 10022521
[2-(4-nitroanilino)-2-oxoethyl] (2S,3S)-3-methyl-2-phenylpentanoate
CID 7773210
N-(4-butan-2-yloxyphenyl)-3-nitrobenzamide
CID 17160534
[2-(4-nitroanilino)-2-oxoethyl] (2R,3S)-3-methyl-2-phenylpentanoate
CID 7773214

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-[1-(hydroxyamino)ethenyl]phenyl]propyl]-5-nitro-N-[4-(2-sulfamoylphenyl)phenyl]benzamide?
The IUPAC name of 2-[1-[3-[1-(hydroxyamino)ethenyl]phenyl]propyl]-5-nitro-N-[4-(2-sulfamoylphenyl)phenyl]benzamide (CID 142083486) is 2-[1-[3-[1-(hydroxyamino)ethenyl]phenyl]propyl]-5-nitro-N-[4-(2-sulfamoylphenyl)phenyl]benzamide.
What is the SMILES notation for 2-[1-[3-[1-(hydroxyamino)ethenyl]phenyl]propyl]-5-nitro-N-[4-(2-sulfamoylphenyl)phenyl]benzamide?
The canonical SMILES for 2-[1-[3-[1-(hydroxyamino)ethenyl]phenyl]propyl]-5-nitro-N-[4-(2-sulfamoylphenyl)phenyl]benzamide is C=C(NO)c1cccc(C(CC)c2ccc([N+](=O)[O-])cc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1.
What is the InChIKey of 2-[1-[3-[1-(hydroxyamino)ethenyl]phenyl]propyl]-5-nitro-N-[4-(2-sulfamoylphenyl)phenyl]benzamide?
The InChIKey is JBYHXRVWMQQDTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N4O6S/c1-3-25(22-8-6-7-21(17-22)19(2)33-36)27-16-15-24(34(37)38)18-28(27)30(35)32-23-13-11-20(12-14-23)26-9-4-5-10-29(26)41(31,39)40/h4-18,25,33,36H,2-3H2,1H3,(H,32,35)(H2,31,39,40).
What are the key properties of 2-[1-[3-[1-(hydroxyamino)ethenyl]phenyl]propyl]-5-nitro-N-[4-(2-sulfamoylphenyl)phenyl]benzamide?
2-[1-[3-[1-(hydroxyamino)ethenyl]phenyl]propyl]-5-nitro-N-[4-(2-sulfamoylphenyl)phenyl]benzamide has a molecular weight of 572.64 g/mol, XLogP of 5.65, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-[1-(hydroxyamino)ethenyl]phenyl]propyl]-5-nitro-N-[4-(2-sulfamoylphenyl)phenyl]benzamide is sourced from PubChem (CID 142083486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).