2-[(4-chlorophenyl)sulfonyl-methylamino]-N-[(2-nitrophenyl)methyl]-N-(2,2,2-trifluoroethyl)acetamide

C18H17ClF3N3O5S — CID 55664792

IUPAC2-[(4-chlorophenyl)sulfonyl-methylamino]-N-[(2-nitrophenyl)methyl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESCN(CC(=O)N(Cc1ccccc1[N+](=O)[O-])CC(F)(F)F)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H17ClF3N3O5S/c1-23(31(29,30)15-8-6-14(19)7-9-15)11-17(26)24(12-18(20,21)22)10-13-4-2-3-5-16(13)25(27)28/h2-9H,10-12H2,1H3
InChIKeyASKRWIMFCQHCMH-UHFFFAOYSA-N
MW479.86 g/mol
LogP3.46
Rot. Bonds8

About 2-[(4-chlorophenyl)sulfonyl-methylamino]-N-[(2-nitrophenyl)methyl]-N-(2,2,2-trifluoroethyl)acetamide

2-[(4-chlorophenyl)sulfonyl-methylamino]-N-[(2-nitrophenyl)methyl]-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 55664792) has the molecular formula C18H17ClF3N3O5S and a molecular weight of 479.86 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)sulfonyl-methylamino]-N-[(2-nitrophenyl)methyl]-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)sulfonyl-methylamino]-N-[(2-nitrophenyl)methyl]-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID55664792
Molecular FormulaC18H17ClF3N3O5S
Molecular Weight479.86 g/mol
Exact Mass479.05
IUPAC Name2-[(4-chlorophenyl)sulfonyl-methylamino]-N-[(2-nitrophenyl)methyl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESCN(CC(=O)N(Cc1ccccc1[N+](=O)[O-])CC(F)(F)F)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H17ClF3N3O5S/c1-23(31(29,30)15-8-6-14(19)7-9-15)11-17(26)24(12-18(20,21)22)10-13-4-2-3-5-16(13)25(27)28/h2-9H,10-12H2,1H3
InChIKeyASKRWIMFCQHCMH-UHFFFAOYSA-N
XLogP3.46
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.86
LogP ≤ 53.46
H-Bond Donors ≤ 50
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 2-[(4-chlorophenyl)sulfonyl-methylamino]-N-[(2-nitrophenyl)methyl]-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-[(4-chlorophenyl)sulfonyl-methylamino]-N-[(2-nitrophenyl)methyl]-N-(2,2,2-trifluoroethyl)acetamide (CID 55664792) is 2-[(4-chlorophenyl)sulfonyl-methylamino]-N-[(2-nitrophenyl)methyl]-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-[(4-chlorophenyl)sulfonyl-methylamino]-N-[(2-nitrophenyl)methyl]-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-[(4-chlorophenyl)sulfonyl-methylamino]-N-[(2-nitrophenyl)methyl]-N-(2,2,2-trifluoroethyl)acetamide is CN(CC(=O)N(Cc1ccccc1[N+](=O)[O-])CC(F)(F)F)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)sulfonyl-methylamino]-N-[(2-nitrophenyl)methyl]-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is ASKRWIMFCQHCMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF3N3O5S/c1-23(31(29,30)15-8-6-14(19)7-9-15)11-17(26)24(12-18(20,21)22)10-13-4-2-3-5-16(13)25(27)28/h2-9H,10-12H2,1H3.
What are the key properties of 2-[(4-chlorophenyl)sulfonyl-methylamino]-N-[(2-nitrophenyl)methyl]-N-(2,2,2-trifluoroethyl)acetamide?
2-[(4-chlorophenyl)sulfonyl-methylamino]-N-[(2-nitrophenyl)methyl]-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 479.86 g/mol, XLogP of 3.46, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)sulfonyl-methylamino]-N-[(2-nitrophenyl)methyl]-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 55664792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).