4-chloro-N-[4-(ethylsulfonylamino)-3-methylphenyl]-3-nitrobenzamide

C16H16ClN3O5S — CID 155555961

IUPAC4-chloro-N-[4-(ethylsulfonylamino)-3-methylphenyl]-3-nitrobenzamide
SMILESCCS(=O)(=O)Nc1ccc(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1C
InChIInChI=1S/C16H16ClN3O5S/c1-3-26(24,25)19-14-7-5-12(8-10(14)2)18-16(21)11-4-6-13(17)15(9-11)20(22)23/h4-9,19H,3H2,1-2H3,(H,18,21)
InChIKeyFALTUGHKSAQLLL-UHFFFAOYSA-N
MW397.84 g/mol
LogP3.57
Rot. Bonds6

About 4-chloro-N-[4-(ethylsulfonylamino)-3-methylphenyl]-3-nitrobenzamide

4-chloro-N-[4-(ethylsulfonylamino)-3-methylphenyl]-3-nitrobenzamide (PubChem CID 155555961) has the molecular formula C16H16ClN3O5S and a molecular weight of 397.84 g/mol. Its IUPAC name is 4-chloro-N-[4-(ethylsulfonylamino)-3-methylphenyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-[4-(ethylsulfonylamino)-3-methylphenyl]-3-nitrobenzamide
PubChem CID155555961
Molecular FormulaC16H16ClN3O5S
Molecular Weight397.84 g/mol
Exact Mass397.05
IUPAC Name4-chloro-N-[4-(ethylsulfonylamino)-3-methylphenyl]-3-nitrobenzamide
SMILESCCS(=O)(=O)Nc1ccc(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1C
InChIInChI=1S/C16H16ClN3O5S/c1-3-26(24,25)19-14-7-5-12(8-10(14)2)18-16(21)11-4-6-13(17)15(9-11)20(22)23/h4-9,19H,3H2,1-2H3,(H,18,21)
InChIKeyFALTUGHKSAQLLL-UHFFFAOYSA-N
XLogP3.57
TPSA118.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.84
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-(ethylsulfonylamino)-3-methylphenyl]-3-nitrobenzamide?
The IUPAC name of 4-chloro-N-[4-(ethylsulfonylamino)-3-methylphenyl]-3-nitrobenzamide (CID 155555961) is 4-chloro-N-[4-(ethylsulfonylamino)-3-methylphenyl]-3-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-[4-(ethylsulfonylamino)-3-methylphenyl]-3-nitrobenzamide?
The canonical SMILES for 4-chloro-N-[4-(ethylsulfonylamino)-3-methylphenyl]-3-nitrobenzamide is CCS(=O)(=O)Nc1ccc(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1C.
What is the InChIKey of 4-chloro-N-[4-(ethylsulfonylamino)-3-methylphenyl]-3-nitrobenzamide?
The InChIKey is FALTUGHKSAQLLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O5S/c1-3-26(24,25)19-14-7-5-12(8-10(14)2)18-16(21)11-4-6-13(17)15(9-11)20(22)23/h4-9,19H,3H2,1-2H3,(H,18,21).
What are the key properties of 4-chloro-N-[4-(ethylsulfonylamino)-3-methylphenyl]-3-nitrobenzamide?
4-chloro-N-[4-(ethylsulfonylamino)-3-methylphenyl]-3-nitrobenzamide has a molecular weight of 397.84 g/mol, XLogP of 3.57, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[4-(ethylsulfonylamino)-3-methylphenyl]-3-nitrobenzamide is sourced from PubChem (CID 155555961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).