N-(2-chloro-4-fluoro-5-nitrophenyl)-N-(chloromethylsulfonyl)acetamide

C9H7Cl2FN2O5S — CID 18760844

IUPACN-(2-chloro-4-fluoro-5-nitrophenyl)-N-(chloromethylsulfonyl)acetamide
SMILESCC(=O)N(c1cc([N+](=O)[O-])c(F)cc1Cl)S(=O)(=O)CCl
InChIInChI=1S/C9H7Cl2FN2O5S/c1-5(15)13(20(18,19)4-10)8-3-9(14(16)17)7(12)2-6(8)11/h2-3H,4H2,1H3
InChIKeyNMPXPNIQTYSTPN-UHFFFAOYSA-N
MW345.14 g/mol
LogP2.27
Rot. Bonds4

About N-(2-chloro-4-fluoro-5-nitrophenyl)-N-(chloromethylsulfonyl)acetamide

N-(2-chloro-4-fluoro-5-nitrophenyl)-N-(chloromethylsulfonyl)acetamide (PubChem CID 18760844) has the molecular formula C9H7Cl2FN2O5S and a molecular weight of 345.14 g/mol. Its IUPAC name is N-(2-chloro-4-fluoro-5-nitrophenyl)-N-(chloromethylsulfonyl)acetamide.

Molecular Properties

Compound NameN-(2-chloro-4-fluoro-5-nitrophenyl)-N-(chloromethylsulfonyl)acetamide
PubChem CID18760844
Molecular FormulaC9H7Cl2FN2O5S
Molecular Weight345.14 g/mol
Exact Mass343.94
IUPAC NameN-(2-chloro-4-fluoro-5-nitrophenyl)-N-(chloromethylsulfonyl)acetamide
SMILESCC(=O)N(c1cc([N+](=O)[O-])c(F)cc1Cl)S(=O)(=O)CCl
InChIInChI=1S/C9H7Cl2FN2O5S/c1-5(15)13(20(18,19)4-10)8-3-9(14(16)17)7(12)2-6(8)11/h2-3H,4H2,1H3
InChIKeyNMPXPNIQTYSTPN-UHFFFAOYSA-N
XLogP2.27
TPSA97.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.14
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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

1-(2-chloro-4-fluoro-5-nitrophenyl)ethanone
CID 18314484
N-(2-chloro-4-fluoro-5-nitrophenyl)acetamide
CID 18365929
2-chloro-4-fluoro-5-nitrobenzoyl iodide
CID 167464714
1-chloro-2-(1-chloroprop-1-en-2-yloxy)-5-fluoro-4-nitrobenzene
CID 57043864
acetic acid;1,2,4-trifluoro-5-nitrobenzene
CID 174830046
1-(bromomethyl)-2-chloro-4-fluoro-5-nitrobenzene
CID 117062601
1-(4-chloro-5-fluoro-2-nitrophenyl)propan-2-one
CID 66077079
4-chloro-2,5-difluoroaniline;1-chloro-2,5-difluoro-4-nitrobenzene;ethanol
CID 158430373
1,4-difluoro-2,5-dinitrobenzene
CID 14951568
N-acetyl-N-(4-chloro-2-nitrophenyl)acetamide
CID 53401332
1-chloro-N-(4-fluoro-3-nitrophenyl)-N-[(4-methoxyphenyl)methyl]methanesulfonamide
CID 18921407
1-chloro-5-fluoro-4-nitro-2-(trifluoromethyl)benzene
CID 58919797

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-fluoro-5-nitrophenyl)-N-(chloromethylsulfonyl)acetamide?
The IUPAC name of N-(2-chloro-4-fluoro-5-nitrophenyl)-N-(chloromethylsulfonyl)acetamide (CID 18760844) is N-(2-chloro-4-fluoro-5-nitrophenyl)-N-(chloromethylsulfonyl)acetamide.
What is the SMILES notation for N-(2-chloro-4-fluoro-5-nitrophenyl)-N-(chloromethylsulfonyl)acetamide?
The canonical SMILES for N-(2-chloro-4-fluoro-5-nitrophenyl)-N-(chloromethylsulfonyl)acetamide is CC(=O)N(c1cc([N+](=O)[O-])c(F)cc1Cl)S(=O)(=O)CCl.
What is the InChIKey of N-(2-chloro-4-fluoro-5-nitrophenyl)-N-(chloromethylsulfonyl)acetamide?
The InChIKey is NMPXPNIQTYSTPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Cl2FN2O5S/c1-5(15)13(20(18,19)4-10)8-3-9(14(16)17)7(12)2-6(8)11/h2-3H,4H2,1H3.
What are the key properties of N-(2-chloro-4-fluoro-5-nitrophenyl)-N-(chloromethylsulfonyl)acetamide?
N-(2-chloro-4-fluoro-5-nitrophenyl)-N-(chloromethylsulfonyl)acetamide has a molecular weight of 345.14 g/mol, XLogP of 2.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-fluoro-5-nitrophenyl)-N-(chloromethylsulfonyl)acetamide is sourced from PubChem (CID 18760844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).