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

C17H19N3O5S — CID 33338693

IUPAC2-methyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-nitrobenzamide
SMILESCc1ccc(S(=O)(=O)NCCNC(=O)c2cccc([N+](=O)[O-])c2C)cc1
InChIInChI=1S/C17H19N3O5S/c1-12-6-8-14(9-7-12)26(24,25)19-11-10-18-17(21)15-4-3-5-16(13(15)2)20(22)23/h3-9,19H,10-11H2,1-2H3,(H,18,21)
InChIKeyVZAFKNFCUNAGKF-UHFFFAOYSA-N
MW377.42 g/mol
LogP1.92
Rot. Bonds7

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

2-methyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-nitrobenzamide (PubChem CID 33338693) has the molecular formula C17H19N3O5S and a molecular weight of 377.42 g/mol. Its IUPAC name is 2-methyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-nitrobenzamide.

Molecular Properties

Compound Name2-methyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-nitrobenzamide
PubChem CID33338693
Molecular FormulaC17H19N3O5S
Molecular Weight377.42 g/mol
Exact Mass377.10
IUPAC Name2-methyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-nitrobenzamide
SMILESCc1ccc(S(=O)(=O)NCCNC(=O)c2cccc([N+](=O)[O-])c2C)cc1
InChIInChI=1S/C17H19N3O5S/c1-12-6-8-14(9-7-12)26(24,25)19-11-10-18-17(21)15-4-3-5-16(13(15)2)20(22)23/h3-9,19H,10-11H2,1-2H3,(H,18,21)
InChIKeyVZAFKNFCUNAGKF-UHFFFAOYSA-N
XLogP1.92
TPSA118.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

2-methyl-N-[[(2-methyl-3-nitrobenzoyl)amino]methyl]-3-nitrobenzamide
CID 134843322
2-chloro-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-5-nitrobenzamide
CID 33340755
N-(3-methoxypropyl)-2-methyl-3-nitrobenzamide
CID 2223736
N-(4-aminobutyl)-2-methyl-3-nitrobenzamide
CID 60895227
2-methyl-3-nitro-N-nonylbenzamide
CID 4171333
N-[2-[4-(cyclopentylsulfamoyl)phenyl]ethyl]-2-methyl-3-nitrobenzamide
CID 108736405
N-[4-(benzylsulfamoyl)phenyl]-2-methyl-3-nitrobenzamide
CID 108799454
2-methyl-N-(4-methylphenyl)-3-nitrobenzamide
CID 779960
N-(6-aminohexyl)-2-methyl-3-nitrobenzamide
CID 108786358
2-methyl-3-nitro-N-[(E)-pent-3-enyl]benzamide
CID 115628231
N-(3,3-diphenylpropyl)-2-methyl-3-nitrobenzamide
CID 4257835
3-methyl-N-[2-[(4-nitrophenyl)sulfonylamino]ethyl]benzamide
CID 108573729

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-nitrobenzamide?
The IUPAC name of 2-methyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-nitrobenzamide (CID 33338693) is 2-methyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-nitrobenzamide.
What is the SMILES notation for 2-methyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-nitrobenzamide?
The canonical SMILES for 2-methyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-nitrobenzamide is Cc1ccc(S(=O)(=O)NCCNC(=O)c2cccc([N+](=O)[O-])c2C)cc1.
What is the InChIKey of 2-methyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-nitrobenzamide?
The InChIKey is VZAFKNFCUNAGKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O5S/c1-12-6-8-14(9-7-12)26(24,25)19-11-10-18-17(21)15-4-3-5-16(13(15)2)20(22)23/h3-9,19H,10-11H2,1-2H3,(H,18,21).
What are the key properties of 2-methyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-nitrobenzamide?
2-methyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-nitrobenzamide has a molecular weight of 377.42 g/mol, XLogP of 1.92, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-nitrobenzamide is sourced from PubChem (CID 33338693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).