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

C26H23BrN4O4S — CID 141204349

IUPAC4-[[3-(4-bromophenyl)-1-(3-methoxyphenyl)-3-oxopropyl]amino]-N-pyrimidin-2-ylbenzenesulfonamide
SMILESCOc1cccc(C(CC(=O)c2ccc(Br)cc2)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)c1
InChIInChI=1S/C26H23BrN4O4S/c1-35-22-5-2-4-19(16-22)24(17-25(32)18-6-8-20(27)9-7-18)30-21-10-12-23(13-11-21)36(33,34)31-26-28-14-3-15-29-26/h2-16,24,30H,17H2,1H3,(H,28,29,31)
InChIKeyICYYGPLYAIFNBS-UHFFFAOYSA-N
MW567.47 g/mol
LogP5.47
Rot. Bonds10

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

4-[[3-(4-bromophenyl)-1-(3-methoxyphenyl)-3-oxopropyl]amino]-N-pyrimidin-2-ylbenzenesulfonamide (PubChem CID 141204349) has the molecular formula C26H23BrN4O4S and a molecular weight of 567.47 g/mol. Its IUPAC name is 4-[[3-(4-bromophenyl)-1-(3-methoxyphenyl)-3-oxopropyl]amino]-N-pyrimidin-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-[[3-(4-bromophenyl)-1-(3-methoxyphenyl)-3-oxopropyl]amino]-N-pyrimidin-2-ylbenzenesulfonamide
PubChem CID141204349
Molecular FormulaC26H23BrN4O4S
Molecular Weight567.47 g/mol
Exact Mass566.06
IUPAC Name4-[[3-(4-bromophenyl)-1-(3-methoxyphenyl)-3-oxopropyl]amino]-N-pyrimidin-2-ylbenzenesulfonamide
SMILESCOc1cccc(C(CC(=O)c2ccc(Br)cc2)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)c1
InChIInChI=1S/C26H23BrN4O4S/c1-35-22-5-2-4-19(16-22)24(17-25(32)18-6-8-20(27)9-7-18)30-21-10-12-23(13-11-21)36(33,34)31-26-28-14-3-15-29-26/h2-16,24,30H,17H2,1H3,(H,28,29,31)
InChIKeyICYYGPLYAIFNBS-UHFFFAOYSA-N
XLogP5.47
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.47
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[3-(4-bromophenyl)-1-(3-nitrophenyl)-3-oxopropyl]amino]-N-pyrimidin-2-ylbenzenesulfonamide
CID 141204466
(3S)-3-(4-bromoanilino)-3-(4-bromophenyl)-1-(4-methoxyphenyl)propan-1-one
CID 100817110
(3S)-1-(4-bromophenyl)-3-(4-methoxyanilino)-3-(4-methoxyphenyl)propan-1-one
CID 94844105
3-(4-bromoanilino)-1-(4-bromophenyl)-3-phenylpropan-1-one
CID 15731336
3-(3-bromophenyl)-3-(4-methylanilino)-1-(4-methylphenyl)propan-1-one
CID 17370256
3-(4-bromoanilino)-1-(4-ethylphenyl)-3-(4-methoxyphenyl)propan-1-one
CID 584014
1-(4-bromophenyl)-3-(3-chloroanilino)-3-(4-methoxyphenyl)propan-1-one
CID 132592454
(3R)-1-(4-bromophenyl)-3-(4-methoxyphenyl)-3-(4-nitroanilino)propan-1-one
CID 26748265
4-[[1-(3-methylphenyl)-3-oxo-5-phenylpentyl]amino]-N-pyrimidin-2-ylbenzenesulfonamide
CID 141204422
3-(4-bromoanilino)-3-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)propan-1-one
CID 132593632
4-[[3-(4-chlorophenyl)-1-(3-methylphenyl)-3-oxopropyl]amino]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide
CID 46872898
1-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)-3-(4-ethylanilino)propan-1-one
CID 132592463

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(4-bromophenyl)-1-(3-methoxyphenyl)-3-oxopropyl]amino]-N-pyrimidin-2-ylbenzenesulfonamide?
The IUPAC name of 4-[[3-(4-bromophenyl)-1-(3-methoxyphenyl)-3-oxopropyl]amino]-N-pyrimidin-2-ylbenzenesulfonamide (CID 141204349) is 4-[[3-(4-bromophenyl)-1-(3-methoxyphenyl)-3-oxopropyl]amino]-N-pyrimidin-2-ylbenzenesulfonamide.
What is the SMILES notation for 4-[[3-(4-bromophenyl)-1-(3-methoxyphenyl)-3-oxopropyl]amino]-N-pyrimidin-2-ylbenzenesulfonamide?
The canonical SMILES for 4-[[3-(4-bromophenyl)-1-(3-methoxyphenyl)-3-oxopropyl]amino]-N-pyrimidin-2-ylbenzenesulfonamide is COc1cccc(C(CC(=O)c2ccc(Br)cc2)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)c1.
What is the InChIKey of 4-[[3-(4-bromophenyl)-1-(3-methoxyphenyl)-3-oxopropyl]amino]-N-pyrimidin-2-ylbenzenesulfonamide?
The InChIKey is ICYYGPLYAIFNBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23BrN4O4S/c1-35-22-5-2-4-19(16-22)24(17-25(32)18-6-8-20(27)9-7-18)30-21-10-12-23(13-11-21)36(33,34)31-26-28-14-3-15-29-26/h2-16,24,30H,17H2,1H3,(H,28,29,31).
What are the key properties of 4-[[3-(4-bromophenyl)-1-(3-methoxyphenyl)-3-oxopropyl]amino]-N-pyrimidin-2-ylbenzenesulfonamide?
4-[[3-(4-bromophenyl)-1-(3-methoxyphenyl)-3-oxopropyl]amino]-N-pyrimidin-2-ylbenzenesulfonamide has a molecular weight of 567.47 g/mol, XLogP of 5.47, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(4-bromophenyl)-1-(3-methoxyphenyl)-3-oxopropyl]amino]-N-pyrimidin-2-ylbenzenesulfonamide is sourced from PubChem (CID 141204349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).