3-(N-(4-bromophenyl)sulfonyl-3,5-dimethylanilino)-N-(2-fluoro-4-nitrophenyl)sulfonylpropanamide

C23H21BrFN3O7S2 — CID 166348499

IUPAC3-(N-(4-bromophenyl)sulfonyl-3,5-dimethylanilino)-N-(2-fluoro-4-nitrophenyl)sulfonylpropanamide
SMILESCc1cc(C)cc(N(CCC(=O)NS(=O)(=O)c2ccc([N+](=O)[O-])cc2F)S(=O)(=O)c2ccc(Br)cc2)c1
InChIInChI=1S/C23H21BrFN3O7S2/c1-15-11-16(2)13-19(12-15)27(37(34,35)20-6-3-17(24)4-7-20)10-9-23(29)26-36(32,33)22-8-5-18(28(30)31)14-21(22)25/h3-8,11-14H,9-10H2,1-2H3,(H,26,29)
InChIKeySBXQBHGFBQMACC-UHFFFAOYSA-N
MW614.47 g/mol
LogP4.20
Rot. Bonds9

About 3-(N-(4-bromophenyl)sulfonyl-3,5-dimethylanilino)-N-(2-fluoro-4-nitrophenyl)sulfonylpropanamide

3-(N-(4-bromophenyl)sulfonyl-3,5-dimethylanilino)-N-(2-fluoro-4-nitrophenyl)sulfonylpropanamide (PubChem CID 166348499) has the molecular formula C23H21BrFN3O7S2 and a molecular weight of 614.47 g/mol. Its IUPAC name is 3-(N-(4-bromophenyl)sulfonyl-3,5-dimethylanilino)-N-(2-fluoro-4-nitrophenyl)sulfonylpropanamide.

Molecular Properties

Compound Name3-(N-(4-bromophenyl)sulfonyl-3,5-dimethylanilino)-N-(2-fluoro-4-nitrophenyl)sulfonylpropanamide
PubChem CID166348499
Molecular FormulaC23H21BrFN3O7S2
Molecular Weight614.47 g/mol
Exact Mass613.00
IUPAC Name3-(N-(4-bromophenyl)sulfonyl-3,5-dimethylanilino)-N-(2-fluoro-4-nitrophenyl)sulfonylpropanamide
SMILESCc1cc(C)cc(N(CCC(=O)NS(=O)(=O)c2ccc([N+](=O)[O-])cc2F)S(=O)(=O)c2ccc(Br)cc2)c1
InChIInChI=1S/C23H21BrFN3O7S2/c1-15-11-16(2)13-19(12-15)27(37(34,35)20-6-3-17(24)4-7-20)10-9-23(29)26-36(32,33)22-8-5-18(28(30)31)14-21(22)25/h3-8,11-14H,9-10H2,1-2H3,(H,26,29)
InChIKeySBXQBHGFBQMACC-UHFFFAOYSA-N
XLogP4.20
TPSA143.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.47
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(N-(4-bromophenyl)sulfonyl-3,5-dimethylanilino)-N-[2,6-di(propan-2-yl)phenyl]propanamide
CID 139806914
N-(3,5-dimethylphenyl)-N-ethyl-4-nitrobenzenesulfonamide
CID 94622914
4-bromo-N-(3,5-dimethylphenyl)-N-(2-hydrazinyl-2-oxoethyl)benzenesulfonamide
CID 50891884
cyanomethyl 3-(N-(4-bromophenyl)sulfonyl-3,5-dimethylanilino)propanoate
CID 42972695
2-[N-(benzenesulfonyl)-3,5-dimethylanilino]-N-(2-methyl-5-nitrophenyl)acetamide
CID 21372556
2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)-N-(2-methoxy-5-nitrophenyl)acetamide
CID 126118203
2-fluoro-N-(3-hydroxy-2,2-dimethylpropyl)-4-nitrobenzenesulfonamide
CID 115362999
methyl 2-(3,5-dimethyl-N-(3-nitrophenyl)sulfonylanilino)acetate
CID 50891954
2-fluoro-N-methoxy-4-nitrobenzenesulfonamide
CID 61072233
N-(4-bromo-2-pyridinyl)-2-fluoro-4-nitrobenzenesulfonamide
CID 102671865
tert-butyl 4-[3-(N-(4-bromophenyl)sulfonyl-3,5-dimethylanilino)propanoyl]-3-(3,5-difluorophenyl)piperazine-1-carboxylate
CID 166345561
2-fluoro-4-nitro-N-prop-2-ynylbenzenesulfonamide
CID 54978632

Frequently Asked Questions

What is the IUPAC name of 3-(N-(4-bromophenyl)sulfonyl-3,5-dimethylanilino)-N-(2-fluoro-4-nitrophenyl)sulfonylpropanamide?
The IUPAC name of 3-(N-(4-bromophenyl)sulfonyl-3,5-dimethylanilino)-N-(2-fluoro-4-nitrophenyl)sulfonylpropanamide (CID 166348499) is 3-(N-(4-bromophenyl)sulfonyl-3,5-dimethylanilino)-N-(2-fluoro-4-nitrophenyl)sulfonylpropanamide.
What is the SMILES notation for 3-(N-(4-bromophenyl)sulfonyl-3,5-dimethylanilino)-N-(2-fluoro-4-nitrophenyl)sulfonylpropanamide?
The canonical SMILES for 3-(N-(4-bromophenyl)sulfonyl-3,5-dimethylanilino)-N-(2-fluoro-4-nitrophenyl)sulfonylpropanamide is Cc1cc(C)cc(N(CCC(=O)NS(=O)(=O)c2ccc([N+](=O)[O-])cc2F)S(=O)(=O)c2ccc(Br)cc2)c1.
What is the InChIKey of 3-(N-(4-bromophenyl)sulfonyl-3,5-dimethylanilino)-N-(2-fluoro-4-nitrophenyl)sulfonylpropanamide?
The InChIKey is SBXQBHGFBQMACC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrFN3O7S2/c1-15-11-16(2)13-19(12-15)27(37(34,35)20-6-3-17(24)4-7-20)10-9-23(29)26-36(32,33)22-8-5-18(28(30)31)14-21(22)25/h3-8,11-14H,9-10H2,1-2H3,(H,26,29).
What are the key properties of 3-(N-(4-bromophenyl)sulfonyl-3,5-dimethylanilino)-N-(2-fluoro-4-nitrophenyl)sulfonylpropanamide?
3-(N-(4-bromophenyl)sulfonyl-3,5-dimethylanilino)-N-(2-fluoro-4-nitrophenyl)sulfonylpropanamide has a molecular weight of 614.47 g/mol, XLogP of 4.20, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-(4-bromophenyl)sulfonyl-3,5-dimethylanilino)-N-(2-fluoro-4-nitrophenyl)sulfonylpropanamide is sourced from PubChem (CID 166348499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).