N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-3,5-bis(trifluoromethyl)benzamide

C17H13F6N3O5S — CID 60593476

IUPACN-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-3,5-bis(trifluoromethyl)benzamide
SMILESO=C(NCCNS(=O)(=O)c1cccc([N+](=O)[O-])c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C17H13F6N3O5S/c18-16(19,20)11-6-10(7-12(8-11)17(21,22)23)15(27)24-4-5-25-32(30,31)14-3-1-2-13(9-14)26(28)29/h1-3,6-9,25H,4-5H2,(H,24,27)
InChIKeyIALKTSCALAIIPY-UHFFFAOYSA-N
MW485.36 g/mol
LogP3.34
Rot. Bonds7

About N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-3,5-bis(trifluoromethyl)benzamide

N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-3,5-bis(trifluoromethyl)benzamide (PubChem CID 60593476) has the molecular formula C17H13F6N3O5S and a molecular weight of 485.36 g/mol. Its IUPAC name is N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-3,5-bis(trifluoromethyl)benzamide
PubChem CID60593476
Molecular FormulaC17H13F6N3O5S
Molecular Weight485.36 g/mol
Exact Mass485.05
IUPAC NameN-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-3,5-bis(trifluoromethyl)benzamide
SMILESO=C(NCCNS(=O)(=O)c1cccc([N+](=O)[O-])c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C17H13F6N3O5S/c18-16(19,20)11-6-10(7-12(8-11)17(21,22)23)15(27)24-4-5-25-32(30,31)14-3-1-2-13(9-14)26(28)29/h1-3,6-9,25H,4-5H2,(H,24,27)
InChIKeyIALKTSCALAIIPY-UHFFFAOYSA-N
XLogP3.34
TPSA118.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.36
LogP ≤ 53.34
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

4-methylsulfonyl-N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]benzamide
CID 55542230
N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-4-[(prop-2-enoylamino)methyl]benzamide
CID 166404445
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-nitrobenzamide
CID 21361665
N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-3-phenylthiophene-2-carboxamide
CID 60593082
3-methyl-N-[2-[(4-nitrophenyl)sulfonylamino]ethyl]benzamide
CID 108573729
4-[(3-nitrophenyl)sulfonylamino]-N-propylbenzamide
CID 18104911
N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]pyrrolidine-3-carboxamide
CID 119755146
N-(2-tert-butylsulfanylethyl)-3-nitrobenzenesulfonamide
CID 2966976
N-(2-hydroxy-2-methylpropyl)-3-nitrobenzenesulfonamide
CID 65112756
2-(diethylamino)-N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-2-phenylacetamide
CID 56552597
4-hydroxy-N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]pyrrolidine-2-carboxamide
CID 119755120
3-nitro-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]benzamide
CID 46423219

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-3,5-bis(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-3,5-bis(trifluoromethyl)benzamide (CID 60593476) is N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-3,5-bis(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-3,5-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-3,5-bis(trifluoromethyl)benzamide is O=C(NCCNS(=O)(=O)c1cccc([N+](=O)[O-])c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-3,5-bis(trifluoromethyl)benzamide?
The InChIKey is IALKTSCALAIIPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F6N3O5S/c18-16(19,20)11-6-10(7-12(8-11)17(21,22)23)15(27)24-4-5-25-32(30,31)14-3-1-2-13(9-14)26(28)29/h1-3,6-9,25H,4-5H2,(H,24,27).
What are the key properties of N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-3,5-bis(trifluoromethyl)benzamide?
N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 485.36 g/mol, XLogP of 3.34, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 60593476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).