4-[[3-(4-bromophenyl)-1-(3-nitrophenyl)-3-oxopropyl]amino]-N-pyrimidin-2-ylbenzenesulfonamide

C25H20BrN5O5S — CID 141204466

IUPAC4-[[3-(4-bromophenyl)-1-(3-nitrophenyl)-3-oxopropyl]amino]-N-pyrimidin-2-ylbenzenesulfonamide
SMILESO=C(CC(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1cccc([N+](=O)[O-])c1)c1ccc(Br)cc1
InChIInChI=1S/C25H20BrN5O5S/c26-19-7-5-17(6-8-19)24(32)16-23(18-3-1-4-21(15-18)31(33)34)29-20-9-11-22(12-10-20)37(35,36)30-25-27-13-2-14-28-25/h1-15,23,29H,16H2,(H,27,28,30)
InChIKeyZPCNRZJCHUPPRG-UHFFFAOYSA-N
MW582.44 g/mol
LogP5.37
Rot. Bonds10

About 4-[[3-(4-bromophenyl)-1-(3-nitrophenyl)-3-oxopropyl]amino]-N-pyrimidin-2-ylbenzenesulfonamide

4-[[3-(4-bromophenyl)-1-(3-nitrophenyl)-3-oxopropyl]amino]-N-pyrimidin-2-ylbenzenesulfonamide (PubChem CID 141204466) has the molecular formula C25H20BrN5O5S and a molecular weight of 582.44 g/mol. Its IUPAC name is 4-[[3-(4-bromophenyl)-1-(3-nitrophenyl)-3-oxopropyl]amino]-N-pyrimidin-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-[[3-(4-bromophenyl)-1-(3-nitrophenyl)-3-oxopropyl]amino]-N-pyrimidin-2-ylbenzenesulfonamide
PubChem CID141204466
Molecular FormulaC25H20BrN5O5S
Molecular Weight582.44 g/mol
Exact Mass581.04
IUPAC Name4-[[3-(4-bromophenyl)-1-(3-nitrophenyl)-3-oxopropyl]amino]-N-pyrimidin-2-ylbenzenesulfonamide
SMILESO=C(CC(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1cccc([N+](=O)[O-])c1)c1ccc(Br)cc1
InChIInChI=1S/C25H20BrN5O5S/c26-19-7-5-17(6-8-19)24(32)16-23(18-3-1-4-21(15-18)31(33)34)29-20-9-11-22(12-10-20)37(35,36)30-25-27-13-2-14-28-25/h1-15,23,29H,16H2,(H,27,28,30)
InChIKeyZPCNRZJCHUPPRG-UHFFFAOYSA-N
XLogP5.37
TPSA144.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.44
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

4-[[3-(4-bromophenyl)-1-(3-methoxyphenyl)-3-oxopropyl]amino]-N-pyrimidin-2-ylbenzenesulfonamide
CID 141204349
1-(4-bromophenyl)-3-(3-nitroanilino)-3-(4-propan-2-ylphenyl)propan-1-one
CID 132592484
3-(4-iodoanilino)-1-(4-methoxyphenyl)-3-(3-nitrophenyl)propan-1-one
CID 132592203
3-(4-bromoanilino)-1-(4-bromophenyl)-3-phenylpropan-1-one
CID 15731336
3-(3,4-dimethylanilino)-1-(4-methoxyphenyl)-3-(3-nitrophenyl)propan-1-one
CID 132592196
(3R)-1-(4-bromophenyl)-3-(4-methoxyphenyl)-3-(4-nitroanilino)propan-1-one
CID 26748265
3-(4-bromophenyl)-1-(3,4-dimethoxyphenyl)-3-(4-nitroanilino)propan-1-one
CID 132592385
1-(4-chlorophenyl)-3-(3-nitroanilino)-3-phenylpropan-1-one
CID 15731331
N-(4-bromophenyl)-3-nitrobenzenesulfonamide
CID 598510
3-(3-bromophenyl)-3-(4-methylanilino)-1-(4-methylphenyl)propan-1-one
CID 17370256
4-[[1-(3-methylphenyl)-3-oxo-5-phenylpentyl]amino]-N-pyrimidin-2-ylbenzenesulfonamide
CID 141204422
1-(4-chlorophenyl)-3-(4-nitroanilino)-3-phenylpropan-1-one;hydrobromide
CID 46243999

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(4-bromophenyl)-1-(3-nitrophenyl)-3-oxopropyl]amino]-N-pyrimidin-2-ylbenzenesulfonamide?
The IUPAC name of 4-[[3-(4-bromophenyl)-1-(3-nitrophenyl)-3-oxopropyl]amino]-N-pyrimidin-2-ylbenzenesulfonamide (CID 141204466) is 4-[[3-(4-bromophenyl)-1-(3-nitrophenyl)-3-oxopropyl]amino]-N-pyrimidin-2-ylbenzenesulfonamide.
What is the SMILES notation for 4-[[3-(4-bromophenyl)-1-(3-nitrophenyl)-3-oxopropyl]amino]-N-pyrimidin-2-ylbenzenesulfonamide?
The canonical SMILES for 4-[[3-(4-bromophenyl)-1-(3-nitrophenyl)-3-oxopropyl]amino]-N-pyrimidin-2-ylbenzenesulfonamide is O=C(CC(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1cccc([N+](=O)[O-])c1)c1ccc(Br)cc1.
What is the InChIKey of 4-[[3-(4-bromophenyl)-1-(3-nitrophenyl)-3-oxopropyl]amino]-N-pyrimidin-2-ylbenzenesulfonamide?
The InChIKey is ZPCNRZJCHUPPRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20BrN5O5S/c26-19-7-5-17(6-8-19)24(32)16-23(18-3-1-4-21(15-18)31(33)34)29-20-9-11-22(12-10-20)37(35,36)30-25-27-13-2-14-28-25/h1-15,23,29H,16H2,(H,27,28,30).
What are the key properties of 4-[[3-(4-bromophenyl)-1-(3-nitrophenyl)-3-oxopropyl]amino]-N-pyrimidin-2-ylbenzenesulfonamide?
4-[[3-(4-bromophenyl)-1-(3-nitrophenyl)-3-oxopropyl]amino]-N-pyrimidin-2-ylbenzenesulfonamide has a molecular weight of 582.44 g/mol, XLogP of 5.37, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(4-bromophenyl)-1-(3-nitrophenyl)-3-oxopropyl]amino]-N-pyrimidin-2-ylbenzenesulfonamide is sourced from PubChem (CID 141204466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).