2-bromo-5-fluoro-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]benzamide

C16H15BrFN3O5S — CID 27336507

IUPAC2-bromo-5-fluoro-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]benzamide
SMILESCS(=O)(=O)c1ccc(NCCNC(=O)c2cc(F)ccc2Br)c([N+](=O)[O-])c1
InChIInChI=1S/C16H15BrFN3O5S/c1-27(25,26)11-3-5-14(15(9-11)21(23)24)19-6-7-20-16(22)12-8-10(18)2-4-13(12)17/h2-5,8-9,19H,6-7H2,1H3,(H,20,22)
InChIKeyDPWCKMLNTCJYHL-UHFFFAOYSA-N
MW460.28 g/mol
LogP2.74
Rot. Bonds7

About 2-bromo-5-fluoro-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]benzamide

2-bromo-5-fluoro-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]benzamide (PubChem CID 27336507) has the molecular formula C16H15BrFN3O5S and a molecular weight of 460.28 g/mol. Its IUPAC name is 2-bromo-5-fluoro-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]benzamide.

Molecular Properties

Compound Name2-bromo-5-fluoro-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]benzamide
PubChem CID27336507
Molecular FormulaC16H15BrFN3O5S
Molecular Weight460.28 g/mol
Exact Mass458.99
IUPAC Name2-bromo-5-fluoro-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]benzamide
SMILESCS(=O)(=O)c1ccc(NCCNC(=O)c2cc(F)ccc2Br)c([N+](=O)[O-])c1
InChIInChI=1S/C16H15BrFN3O5S/c1-27(25,26)11-3-5-14(15(9-11)21(23)24)19-6-7-20-16(22)12-8-10(18)2-4-13(12)17/h2-5,8-9,19H,6-7H2,1H3,(H,20,22)
InChIKeyDPWCKMLNTCJYHL-UHFFFAOYSA-N
XLogP2.74
TPSA118.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.28
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

2-fluoro-5-(methylsulfamoyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]benzamide
CID 55430274
2-hydroxy-4-methyl-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]benzamide
CID 31644062
N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-phenoxybenzamide
CID 41283983
5-fluoro-2-methyl-N-[2-(2-nitroanilino)ethyl]benzamide
CID 36937734
2-bromo-5-fluoro-N-[2-(methanesulfonamido)ethyl]benzamide
CID 36907101
N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-(propan-2-ylcarbamoylamino)benzamide
CID 46637814
2-(difluoromethylsulfanyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]pyridine-3-carboxamide
CID 24551377
2-(4-fluorophenyl)-5-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-3,4-dihydropyrazole-3,5-dicarboxamide
CID 43057090
2-bromo-N-[2-(4-chloro-2-nitroanilino)ethyl]benzamide
CID 2883234
N'-(4-methylsulfonyl-2-nitrophenyl)butane-1,4-diamine
CID 60894165
3-acetamido-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]benzamide
CID 24551372
2-(4-methylsulfonyl-2-nitroanilino)ethanesulfonamide
CID 43552379

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-fluoro-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]benzamide?
The IUPAC name of 2-bromo-5-fluoro-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]benzamide (CID 27336507) is 2-bromo-5-fluoro-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]benzamide.
What is the SMILES notation for 2-bromo-5-fluoro-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]benzamide?
The canonical SMILES for 2-bromo-5-fluoro-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]benzamide is CS(=O)(=O)c1ccc(NCCNC(=O)c2cc(F)ccc2Br)c([N+](=O)[O-])c1.
What is the InChIKey of 2-bromo-5-fluoro-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]benzamide?
The InChIKey is DPWCKMLNTCJYHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrFN3O5S/c1-27(25,26)11-3-5-14(15(9-11)21(23)24)19-6-7-20-16(22)12-8-10(18)2-4-13(12)17/h2-5,8-9,19H,6-7H2,1H3,(H,20,22).
What are the key properties of 2-bromo-5-fluoro-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]benzamide?
2-bromo-5-fluoro-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]benzamide has a molecular weight of 460.28 g/mol, XLogP of 2.74, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-fluoro-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]benzamide is sourced from PubChem (CID 27336507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).