2-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]-N-(2,2,2-trifluoroethyl)benzamide

C16H13ClF3N3O5S — CID 24502358

IUPAC2-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]-N-(2,2,2-trifluoroethyl)benzamide
SMILESCc1c(Cl)cc(S(=O)(=O)Nc2ccccc2C(=O)NCC(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C16H13ClF3N3O5S/c1-9-12(17)6-10(7-14(9)23(25)26)29(27,28)22-13-5-3-2-4-11(13)15(24)21-8-16(18,19)20/h2-7,22H,8H2,1H3,(H,21,24)
InChIKeyAVZQCYPDKSSWRX-UHFFFAOYSA-N
MW451.81 g/mol
LogP3.65
Rot. Bonds6

About 2-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]-N-(2,2,2-trifluoroethyl)benzamide

2-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 24502358) has the molecular formula C16H13ClF3N3O5S and a molecular weight of 451.81 g/mol. Its IUPAC name is 2-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

Compound Name2-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]-N-(2,2,2-trifluoroethyl)benzamide
PubChem CID24502358
Molecular FormulaC16H13ClF3N3O5S
Molecular Weight451.81 g/mol
Exact Mass451.02
IUPAC Name2-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]-N-(2,2,2-trifluoroethyl)benzamide
SMILESCc1c(Cl)cc(S(=O)(=O)Nc2ccccc2C(=O)NCC(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C16H13ClF3N3O5S/c1-9-12(17)6-10(7-14(9)23(25)26)29(27,28)22-13-5-3-2-4-11(13)15(24)21-8-16(18,19)20/h2-7,22H,8H2,1H3,(H,21,24)
InChIKeyAVZQCYPDKSSWRX-UHFFFAOYSA-N
XLogP3.65
TPSA118.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.81
LogP ≤ 53.65
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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Related Compounds

3-chloro-N-(2-ethylphenyl)-4-methyl-5-nitrobenzenesulfonamide
CID 8515892
2-[(5-chloro-2-methylphenyl)sulfonylamino]-N-(2,2,2-trifluoroethyl)benzamide
CID 38890994
2-(2,3-dihydro-1H-inden-5-ylsulfonylamino)-N-(2,2,2-trifluoroethyl)benzamide
CID 8843607
N-(2-acetylphenyl)-4-chloro-3-nitrobenzenesulfonamide
CID 4270377
3-chloro-4-methyl-5-nitro-N-[4-(phenylsulfamoyl)phenyl]benzenesulfonamide
CID 27993527
3-chloro-N-(2-methoxyethoxy)-4-methyl-5-nitrobenzenesulfonamide
CID 82715055
2-[(2-fluorophenyl)sulfonylamino]-N-(2,2,2-trifluoroethyl)benzamide
CID 8843582
N-(3-amino-2,2-difluoropropyl)-3-chloro-4-methyl-5-nitrobenzenesulfonamide
CID 114384018
N-(3-acetylphenyl)-3-chloro-4-methyl-5-nitrobenzenesulfonamide
CID 33010320
2-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]oxyacetic acid
CID 60661220
N-benzyl-3-chloro-4-methyl-5-nitrobenzenesulfonamide
CID 8777725
2-[[2-(2-nitrophenyl)acetyl]amino]-N-(2,2,2-trifluoroethyl)benzamide
CID 34756914

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]-N-(2,2,2-trifluoroethyl)benzamide?
The IUPAC name of 2-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]-N-(2,2,2-trifluoroethyl)benzamide (CID 24502358) is 2-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]-N-(2,2,2-trifluoroethyl)benzamide.
What is the SMILES notation for 2-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]-N-(2,2,2-trifluoroethyl)benzamide?
The canonical SMILES for 2-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]-N-(2,2,2-trifluoroethyl)benzamide is Cc1c(Cl)cc(S(=O)(=O)Nc2ccccc2C(=O)NCC(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 2-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]-N-(2,2,2-trifluoroethyl)benzamide?
The InChIKey is AVZQCYPDKSSWRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF3N3O5S/c1-9-12(17)6-10(7-14(9)23(25)26)29(27,28)22-13-5-3-2-4-11(13)15(24)21-8-16(18,19)20/h2-7,22H,8H2,1H3,(H,21,24).
What are the key properties of 2-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]-N-(2,2,2-trifluoroethyl)benzamide?
2-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 451.81 g/mol, XLogP of 3.65, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 24502358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).