N-[[cyanomethyl-(4-methylphenyl)sulfonylamino]methyl]-4-nitrobenzamide

C17H16N4O5S — CID 23238012

IUPACN-[[cyanomethyl-(4-methylphenyl)sulfonylamino]methyl]-4-nitrobenzamide
SMILESCc1ccc(S(=O)(=O)N(CC#N)CNC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C17H16N4O5S/c1-13-2-8-16(9-3-13)27(25,26)20(11-10-18)12-19-17(22)14-4-6-15(7-5-14)21(23)24/h2-9H,11-12H2,1H3,(H,19,22)
InChIKeyTUEARACHPBKFDF-UHFFFAOYSA-N
MW388.41 g/mol
LogP1.80
Rot. Bonds7

About N-[[cyanomethyl-(4-methylphenyl)sulfonylamino]methyl]-4-nitrobenzamide

N-[[cyanomethyl-(4-methylphenyl)sulfonylamino]methyl]-4-nitrobenzamide (PubChem CID 23238012) has the molecular formula C17H16N4O5S and a molecular weight of 388.41 g/mol. Its IUPAC name is N-[[cyanomethyl-(4-methylphenyl)sulfonylamino]methyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[[cyanomethyl-(4-methylphenyl)sulfonylamino]methyl]-4-nitrobenzamide
PubChem CID23238012
Molecular FormulaC17H16N4O5S
Molecular Weight388.41 g/mol
Exact Mass388.08
IUPAC NameN-[[cyanomethyl-(4-methylphenyl)sulfonylamino]methyl]-4-nitrobenzamide
SMILESCc1ccc(S(=O)(=O)N(CC#N)CNC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C17H16N4O5S/c1-13-2-8-16(9-3-13)27(25,26)20(11-10-18)12-19-17(22)14-4-6-15(7-5-14)21(23)24/h2-9H,11-12H2,1H3,(H,19,22)
InChIKeyTUEARACHPBKFDF-UHFFFAOYSA-N
XLogP1.80
TPSA133.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.41
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'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

N-[[(2-amino-2-oxoethyl)-(4-methylphenyl)sulfonylamino]methyl]-3-nitrobenzamide
CID 23238246
N-methyl-N-(4-methylphenyl)sulfonyl-4-nitrobenzamide
CID 138964828
3-[[2-(4-methylphenyl)-2-oxoethyl]-(4-nitrophenyl)sulfonylamino]propanoic acid
CID 25102509
N,N-diethyl-4-[[(4-methylbenzoyl)amino]carbamoyl]benzenesulfonamide
CID 2093173
N-[2-[cyanomethyl(ethyl)amino]ethyl]-4-nitrobenzamide
CID 88687711
4-acetyl-N,N-bis(cyanomethyl)benzenesulfonamide
CID 29050568
N-(2-cyanoethyl)-4-nitrobenzamide
CID 517993
N'-(4-hexoxyphenyl)-4-methyl-N'-(4-nitrophenyl)sulfonylbenzohydrazide
CID 67897681
N-(2-ethylsulfonylethyl)-4-nitrobenzamide
CID 51108652
1-(4-methylphenyl)-2-(4-nitrophenyl)sulfonylethanone
CID 10969213
N-[4-(dimethylsulfamoyl)phenyl]-4-nitrobenzamide
CID 2672860
N-[(2S)-2-(furan-2-yl)-2-(4-methylphenyl)sulfonylethyl]-4-nitrobenzamide
CID 7268115

Frequently Asked Questions

What is the IUPAC name of N-[[cyanomethyl-(4-methylphenyl)sulfonylamino]methyl]-4-nitrobenzamide?
The IUPAC name of N-[[cyanomethyl-(4-methylphenyl)sulfonylamino]methyl]-4-nitrobenzamide (CID 23238012) is N-[[cyanomethyl-(4-methylphenyl)sulfonylamino]methyl]-4-nitrobenzamide.
What is the SMILES notation for N-[[cyanomethyl-(4-methylphenyl)sulfonylamino]methyl]-4-nitrobenzamide?
The canonical SMILES for N-[[cyanomethyl-(4-methylphenyl)sulfonylamino]methyl]-4-nitrobenzamide is Cc1ccc(S(=O)(=O)N(CC#N)CNC(=O)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of N-[[cyanomethyl-(4-methylphenyl)sulfonylamino]methyl]-4-nitrobenzamide?
The InChIKey is TUEARACHPBKFDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O5S/c1-13-2-8-16(9-3-13)27(25,26)20(11-10-18)12-19-17(22)14-4-6-15(7-5-14)21(23)24/h2-9H,11-12H2,1H3,(H,19,22).
What are the key properties of N-[[cyanomethyl-(4-methylphenyl)sulfonylamino]methyl]-4-nitrobenzamide?
N-[[cyanomethyl-(4-methylphenyl)sulfonylamino]methyl]-4-nitrobenzamide has a molecular weight of 388.41 g/mol, XLogP of 1.80, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[cyanomethyl-(4-methylphenyl)sulfonylamino]methyl]-4-nitrobenzamide is sourced from PubChem (CID 23238012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).