N-[[(2-amino-2-oxoethyl)-(4-methylphenyl)sulfonylamino]methyl]-3-nitrobenzamide

C17H18N4O6S — CID 23238246

IUPACN-[[(2-amino-2-oxoethyl)-(4-methylphenyl)sulfonylamino]methyl]-3-nitrobenzamide
SMILESCc1ccc(S(=O)(=O)N(CNC(=O)c2cccc([N+](=O)[O-])c2)CC(N)=O)cc1
InChIInChI=1S/C17H18N4O6S/c1-12-5-7-15(8-6-12)28(26,27)20(10-16(18)22)11-19-17(23)13-3-2-4-14(9-13)21(24)25/h2-9H,10-11H2,1H3,(H2,18,22)(H,19,23)
InChIKeyHNDJPXIZZJCFAF-UHFFFAOYSA-N
MW406.42 g/mol
LogP0.77
Rot. Bonds8

About N-[[(2-amino-2-oxoethyl)-(4-methylphenyl)sulfonylamino]methyl]-3-nitrobenzamide

N-[[(2-amino-2-oxoethyl)-(4-methylphenyl)sulfonylamino]methyl]-3-nitrobenzamide (PubChem CID 23238246) has the molecular formula C17H18N4O6S and a molecular weight of 406.42 g/mol. Its IUPAC name is N-[[(2-amino-2-oxoethyl)-(4-methylphenyl)sulfonylamino]methyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[[(2-amino-2-oxoethyl)-(4-methylphenyl)sulfonylamino]methyl]-3-nitrobenzamide
PubChem CID23238246
Molecular FormulaC17H18N4O6S
Molecular Weight406.42 g/mol
Exact Mass406.09
IUPAC NameN-[[(2-amino-2-oxoethyl)-(4-methylphenyl)sulfonylamino]methyl]-3-nitrobenzamide
SMILESCc1ccc(S(=O)(=O)N(CNC(=O)c2cccc([N+](=O)[O-])c2)CC(N)=O)cc1
InChIInChI=1S/C17H18N4O6S/c1-12-5-7-15(8-6-12)28(26,27)20(10-16(18)22)11-19-17(23)13-3-2-4-14(9-13)21(24)25/h2-9H,10-11H2,1H3,(H2,18,22)(H,19,23)
InChIKeyHNDJPXIZZJCFAF-UHFFFAOYSA-N
XLogP0.77
TPSA152.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.42
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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

[amino-(3-nitrophenyl)methylidene]-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]oxyazanium
CID 6360103
N-(4-methylphenyl)-N-(4-methylphenyl)sulfonyl-3-nitrobenzamide
CID 10862483
N-[[cyanomethyl-(4-methylphenyl)sulfonylamino]methyl]-4-nitrobenzamide
CID 23238012
N'-(4-methylbenzoyl)-3-nitrobenzohydrazide
CID 4506110
N-[2-[4-[(4-methylphenyl)sulfonylamino]anilino]-2-oxoethyl]-3-nitrobenzamide
CID 55346094
N,N-bis(2-amino-2-oxoethyl)-3-nitrobenzamide
CID 20505193
(4-methylphenyl)methyl 2-[(3-nitrobenzoyl)amino]acetate
CID 9269465
N-methoxy-N-methyl-3-[[(3-nitrobenzoyl)amino]carbamoyl]benzenesulfonamide
CID 35125317
N-(bromomethyl)-3-nitrobenzamide
CID 152767931
2-[methyl-[2-(3-nitrophenyl)-2-oxoethyl]amino]acetamide
CID 62050793
N'-[3-(4-methylphenoxy)propanoyl]-3-nitrobenzohydrazide
CID 9333305
N-(benzenesulfonyl)-3-nitrobenzohydrazide
CID 53437533

Frequently Asked Questions

What is the IUPAC name of N-[[(2-amino-2-oxoethyl)-(4-methylphenyl)sulfonylamino]methyl]-3-nitrobenzamide?
The IUPAC name of N-[[(2-amino-2-oxoethyl)-(4-methylphenyl)sulfonylamino]methyl]-3-nitrobenzamide (CID 23238246) is N-[[(2-amino-2-oxoethyl)-(4-methylphenyl)sulfonylamino]methyl]-3-nitrobenzamide.
What is the SMILES notation for N-[[(2-amino-2-oxoethyl)-(4-methylphenyl)sulfonylamino]methyl]-3-nitrobenzamide?
The canonical SMILES for N-[[(2-amino-2-oxoethyl)-(4-methylphenyl)sulfonylamino]methyl]-3-nitrobenzamide is Cc1ccc(S(=O)(=O)N(CNC(=O)c2cccc([N+](=O)[O-])c2)CC(N)=O)cc1.
What is the InChIKey of N-[[(2-amino-2-oxoethyl)-(4-methylphenyl)sulfonylamino]methyl]-3-nitrobenzamide?
The InChIKey is HNDJPXIZZJCFAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O6S/c1-12-5-7-15(8-6-12)28(26,27)20(10-16(18)22)11-19-17(23)13-3-2-4-14(9-13)21(24)25/h2-9H,10-11H2,1H3,(H2,18,22)(H,19,23).
What are the key properties of N-[[(2-amino-2-oxoethyl)-(4-methylphenyl)sulfonylamino]methyl]-3-nitrobenzamide?
N-[[(2-amino-2-oxoethyl)-(4-methylphenyl)sulfonylamino]methyl]-3-nitrobenzamide has a molecular weight of 406.42 g/mol, XLogP of 0.77, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2-amino-2-oxoethyl)-(4-methylphenyl)sulfonylamino]methyl]-3-nitrobenzamide is sourced from PubChem (CID 23238246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).