N-(2-chloro-5-nitrophenyl)-2-(3,4-difluoro-N-methylsulfonylanilino)propanamide

C16H14ClF2N3O5S — CID 132670055

IUPACN-(2-chloro-5-nitrophenyl)-2-(3,4-difluoro-N-methylsulfonylanilino)propanamide
SMILESCC(C(=O)Nc1cc([N+](=O)[O-])ccc1Cl)N(c1ccc(F)c(F)c1)S(C)(=O)=O
InChIInChI=1S/C16H14ClF2N3O5S/c1-9(16(23)20-15-8-11(22(24)25)3-5-12(15)17)21(28(2,26)27)10-4-6-13(18)14(19)7-10/h3-9H,1-2H3,(H,20,23)
InChIKeyOTIBHCXLSXUAEM-UHFFFAOYSA-N
MW433.82 g/mol
LogP3.32
Rot. Bonds6

About N-(2-chloro-5-nitrophenyl)-2-(3,4-difluoro-N-methylsulfonylanilino)propanamide

N-(2-chloro-5-nitrophenyl)-2-(3,4-difluoro-N-methylsulfonylanilino)propanamide (PubChem CID 132670055) has the molecular formula C16H14ClF2N3O5S and a molecular weight of 433.82 g/mol. Its IUPAC name is N-(2-chloro-5-nitrophenyl)-2-(3,4-difluoro-N-methylsulfonylanilino)propanamide.

Molecular Properties

Compound NameN-(2-chloro-5-nitrophenyl)-2-(3,4-difluoro-N-methylsulfonylanilino)propanamide
PubChem CID132670055
Molecular FormulaC16H14ClF2N3O5S
Molecular Weight433.82 g/mol
Exact Mass433.03
IUPAC NameN-(2-chloro-5-nitrophenyl)-2-(3,4-difluoro-N-methylsulfonylanilino)propanamide
SMILESCC(C(=O)Nc1cc([N+](=O)[O-])ccc1Cl)N(c1ccc(F)c(F)c1)S(C)(=O)=O
InChIInChI=1S/C16H14ClF2N3O5S/c1-9(16(23)20-15-8-11(22(24)25)3-5-12(15)17)21(28(2,26)27)10-4-6-13(18)14(19)7-10/h3-9H,1-2H3,(H,20,23)
InChIKeyOTIBHCXLSXUAEM-UHFFFAOYSA-N
XLogP3.32
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.82
LogP ≤ 53.32
H-Bond Donors ≤ 51
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

2-(3,4-difluoro-N-methylsulfonylanilino)-N-(2-methoxy-5-nitrophenyl)propanamide
CID 132668718
N-(2,5-dichlorophenyl)-2-(N-methylsulfonyl-3-nitroanilino)propanamide
CID 132669452
(2S)-2-(4-chloro-N-methylsulfonylanilino)-N-(2-methyl-5-nitrophenyl)propanamide
CID 126413908
(2S)-2-(4-chloro-N-methylsulfonylanilino)-N-(2-methoxy-5-nitrophenyl)propanamide
CID 1243350
2-(4-fluoro-N-methylsulfonylanilino)-N-(2-methyl-5-nitrophenyl)propanamide
CID 132660136
(2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-(2-methylsulfanylphenyl)propanamide
CID 99131983
N-(3-chloro-4-methylphenyl)-2-(3,4-difluoro-N-methylsulfonylanilino)propanamide
CID 132661875
(2S)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(2-methyl-5-nitrophenyl)propanamide
CID 2237512
(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(2-methoxy-5-nitrophenyl)propanamide
CID 2240637
(2S)-2-(4-chloro-N-methylsulfonylanilino)-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide
CID 2235348
(2R)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-(4-propan-2-ylphenyl)propanamide
CID 99131979
2-(4-chloro-N-methylsulfonylanilino)-N-(3,4-difluorophenyl)propanamide
CID 2968294

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-5-nitrophenyl)-2-(3,4-difluoro-N-methylsulfonylanilino)propanamide?
The IUPAC name of N-(2-chloro-5-nitrophenyl)-2-(3,4-difluoro-N-methylsulfonylanilino)propanamide (CID 132670055) is N-(2-chloro-5-nitrophenyl)-2-(3,4-difluoro-N-methylsulfonylanilino)propanamide.
What is the SMILES notation for N-(2-chloro-5-nitrophenyl)-2-(3,4-difluoro-N-methylsulfonylanilino)propanamide?
The canonical SMILES for N-(2-chloro-5-nitrophenyl)-2-(3,4-difluoro-N-methylsulfonylanilino)propanamide is CC(C(=O)Nc1cc([N+](=O)[O-])ccc1Cl)N(c1ccc(F)c(F)c1)S(C)(=O)=O.
What is the InChIKey of N-(2-chloro-5-nitrophenyl)-2-(3,4-difluoro-N-methylsulfonylanilino)propanamide?
The InChIKey is OTIBHCXLSXUAEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClF2N3O5S/c1-9(16(23)20-15-8-11(22(24)25)3-5-12(15)17)21(28(2,26)27)10-4-6-13(18)14(19)7-10/h3-9H,1-2H3,(H,20,23).
What are the key properties of N-(2-chloro-5-nitrophenyl)-2-(3,4-difluoro-N-methylsulfonylanilino)propanamide?
N-(2-chloro-5-nitrophenyl)-2-(3,4-difluoro-N-methylsulfonylanilino)propanamide has a molecular weight of 433.82 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-5-nitrophenyl)-2-(3,4-difluoro-N-methylsulfonylanilino)propanamide is sourced from PubChem (CID 132670055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).