N-[4-[4-(4-bromoanilino)-2,5-dioxo-1-propan-2-ylpyrrol-3-yl]sulfanylphenyl]-4-methylbenzamide

C27H24BrN3O3S — CID 83277435

IUPACN-[4-[4-(4-bromoanilino)-2,5-dioxo-1-propan-2-ylpyrrol-3-yl]sulfanylphenyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2ccc(SC3=C(Nc4ccc(Br)cc4)C(=O)N(C(C)C)C3=O)cc2)cc1
InChIInChI=1S/C27H24BrN3O3S/c1-16(2)31-26(33)23(29-20-10-8-19(28)9-11-20)24(27(31)34)35-22-14-12-21(13-15-22)30-25(32)18-6-4-17(3)5-7-18/h4-16,29H,1-3H3,(H,30,32)
InChIKeyUCMYPOVVSGPHJR-UHFFFAOYSA-N
MW550.48 g/mol
LogP6.20
Rot. Bonds7

About N-[4-[4-(4-bromoanilino)-2,5-dioxo-1-propan-2-ylpyrrol-3-yl]sulfanylphenyl]-4-methylbenzamide

N-[4-[4-(4-bromoanilino)-2,5-dioxo-1-propan-2-ylpyrrol-3-yl]sulfanylphenyl]-4-methylbenzamide (PubChem CID 83277435) has the molecular formula C27H24BrN3O3S and a molecular weight of 550.48 g/mol. Its IUPAC name is N-[4-[4-(4-bromoanilino)-2,5-dioxo-1-propan-2-ylpyrrol-3-yl]sulfanylphenyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[4-[4-(4-bromoanilino)-2,5-dioxo-1-propan-2-ylpyrrol-3-yl]sulfanylphenyl]-4-methylbenzamide
PubChem CID83277435
Molecular FormulaC27H24BrN3O3S
Molecular Weight550.48 g/mol
Exact Mass549.07
IUPAC NameN-[4-[4-(4-bromoanilino)-2,5-dioxo-1-propan-2-ylpyrrol-3-yl]sulfanylphenyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2ccc(SC3=C(Nc4ccc(Br)cc4)C(=O)N(C(C)C)C3=O)cc2)cc1
InChIInChI=1S/C27H24BrN3O3S/c1-16(2)31-26(33)23(29-20-10-8-19(28)9-11-20)24(27(31)34)35-22-14-12-21(13-15-22)30-25(32)18-6-4-17(3)5-7-18/h4-16,29H,1-3H3,(H,30,32)
InChIKeyUCMYPOVVSGPHJR-UHFFFAOYSA-N
XLogP6.20
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.48
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-[4-[4-(4-bromoanilino)-2,5-dioxo-1-propan-2-ylpyrrol-3-yl]sulfanylphenyl]-4-fluorobenzamide
CID 83272875
N-[4-[4-(4-bromoanilino)-2,5-dioxo-1-propan-2-ylpyrrol-3-yl]sulfanylphenyl]benzamide
CID 83272877
N-[4-[4-(4-methylanilino)-2,5-dioxo-1-propan-2-ylpyrrol-3-yl]sulfanylphenyl]-4-(trifluoromethyl)benzamide
CID 83277820
2-chloro-N-[4-[4-(4-methylanilino)-2,5-dioxo-1-propan-2-ylpyrrol-3-yl]sulfanylphenyl]benzamide
CID 83277873
N-[4-[4-(4-methoxyanilino)-2,5-dioxo-1-propan-2-ylpyrrol-3-yl]sulfanylphenyl]-4-nitrobenzamide
CID 83275222
N-[4-[4-(4-methylanilino)-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
CID 83277866
4-fluoro-N-[4-[1-(4-fluorophenyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
CID 83277817
N-[4-[4-(4-methylanilino)-2,5-dioxo-1-phenylpyrrol-3-yl]sulfanylphenyl]benzamide
CID 83277872
N-[4-[4-(4-bromoanilino)-2,5-dioxo-1-phenylpyrrol-3-yl]sulfanylphenyl]-4-fluorobenzamide
CID 83278984
N-[4-[1-(4-fluorophenyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
CID 83277870
N-[3-[4-(4-bromoanilino)-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-fluorobenzamide
CID 83272770
N-(4-bromophenyl)-4-[3-(4-methylphenyl)sulfanyl-6-oxopyridazin-1-yl]benzamide
CID 46323885

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(4-bromoanilino)-2,5-dioxo-1-propan-2-ylpyrrol-3-yl]sulfanylphenyl]-4-methylbenzamide?
The IUPAC name of N-[4-[4-(4-bromoanilino)-2,5-dioxo-1-propan-2-ylpyrrol-3-yl]sulfanylphenyl]-4-methylbenzamide (CID 83277435) is N-[4-[4-(4-bromoanilino)-2,5-dioxo-1-propan-2-ylpyrrol-3-yl]sulfanylphenyl]-4-methylbenzamide.
What is the SMILES notation for N-[4-[4-(4-bromoanilino)-2,5-dioxo-1-propan-2-ylpyrrol-3-yl]sulfanylphenyl]-4-methylbenzamide?
The canonical SMILES for N-[4-[4-(4-bromoanilino)-2,5-dioxo-1-propan-2-ylpyrrol-3-yl]sulfanylphenyl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2ccc(SC3=C(Nc4ccc(Br)cc4)C(=O)N(C(C)C)C3=O)cc2)cc1.
What is the InChIKey of N-[4-[4-(4-bromoanilino)-2,5-dioxo-1-propan-2-ylpyrrol-3-yl]sulfanylphenyl]-4-methylbenzamide?
The InChIKey is UCMYPOVVSGPHJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24BrN3O3S/c1-16(2)31-26(33)23(29-20-10-8-19(28)9-11-20)24(27(31)34)35-22-14-12-21(13-15-22)30-25(32)18-6-4-17(3)5-7-18/h4-16,29H,1-3H3,(H,30,32).
What are the key properties of N-[4-[4-(4-bromoanilino)-2,5-dioxo-1-propan-2-ylpyrrol-3-yl]sulfanylphenyl]-4-methylbenzamide?
N-[4-[4-(4-bromoanilino)-2,5-dioxo-1-propan-2-ylpyrrol-3-yl]sulfanylphenyl]-4-methylbenzamide has a molecular weight of 550.48 g/mol, XLogP of 6.20, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(4-bromoanilino)-2,5-dioxo-1-propan-2-ylpyrrol-3-yl]sulfanylphenyl]-4-methylbenzamide is sourced from PubChem (CID 83277435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).