4-methyl-N-[2-[(2-nitrophenyl)sulfonylamino]ethyl]benzamide

C16H17N3O5S — CID 2288845

IUPAC4-methyl-N-[2-[(2-nitrophenyl)sulfonylamino]ethyl]benzamide
SMILESCc1ccc(C(=O)NCCNS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C16H17N3O5S/c1-12-6-8-13(9-7-12)16(20)17-10-11-18-25(23,24)15-5-3-2-4-14(15)19(21)22/h2-9,18H,10-11H2,1H3,(H,17,20)
InChIKeyFQAZKQDIHLWWJG-UHFFFAOYSA-N
MW363.40 g/mol
LogP1.61
Rot. Bonds7

About 4-methyl-N-[2-[(2-nitrophenyl)sulfonylamino]ethyl]benzamide

4-methyl-N-[2-[(2-nitrophenyl)sulfonylamino]ethyl]benzamide (PubChem CID 2288845) has the molecular formula C16H17N3O5S and a molecular weight of 363.40 g/mol. Its IUPAC name is 4-methyl-N-[2-[(2-nitrophenyl)sulfonylamino]ethyl]benzamide.

Molecular Properties

Compound Name4-methyl-N-[2-[(2-nitrophenyl)sulfonylamino]ethyl]benzamide
PubChem CID2288845
Molecular FormulaC16H17N3O5S
Molecular Weight363.40 g/mol
Exact Mass363.09
IUPAC Name4-methyl-N-[2-[(2-nitrophenyl)sulfonylamino]ethyl]benzamide
SMILESCc1ccc(C(=O)NCCNS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C16H17N3O5S/c1-12-6-8-13(9-7-12)16(20)17-10-11-18-25(23,24)15-5-3-2-4-14(15)19(21)22/h2-9,18H,10-11H2,1H3,(H,17,20)
InChIKeyFQAZKQDIHLWWJG-UHFFFAOYSA-N
XLogP1.61
TPSA118.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.40
LogP ≤ 51.61
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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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[2-[(2-nitrophenyl)sulfonylamino]ethyl]benzamide?
The IUPAC name of 4-methyl-N-[2-[(2-nitrophenyl)sulfonylamino]ethyl]benzamide (CID 2288845) is 4-methyl-N-[2-[(2-nitrophenyl)sulfonylamino]ethyl]benzamide.
What is the SMILES notation for 4-methyl-N-[2-[(2-nitrophenyl)sulfonylamino]ethyl]benzamide?
The canonical SMILES for 4-methyl-N-[2-[(2-nitrophenyl)sulfonylamino]ethyl]benzamide is Cc1ccc(C(=O)NCCNS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of 4-methyl-N-[2-[(2-nitrophenyl)sulfonylamino]ethyl]benzamide?
The InChIKey is FQAZKQDIHLWWJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O5S/c1-12-6-8-13(9-7-12)16(20)17-10-11-18-25(23,24)15-5-3-2-4-14(15)19(21)22/h2-9,18H,10-11H2,1H3,(H,17,20).
What are the key properties of 4-methyl-N-[2-[(2-nitrophenyl)sulfonylamino]ethyl]benzamide?
4-methyl-N-[2-[(2-nitrophenyl)sulfonylamino]ethyl]benzamide has a molecular weight of 363.40 g/mol, XLogP of 1.61, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[2-[(2-nitrophenyl)sulfonylamino]ethyl]benzamide is sourced from PubChem (CID 2288845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).