N-[4-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3-methoxybenzamide

C24H19BrN2O4S — CID 23101109

IUPACN-[4-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)Nc2ccc(SC3CC(=O)N(c4ccc(Br)cc4)C3=O)cc2)c1
InChIInChI=1S/C24H19BrN2O4S/c1-31-19-4-2-3-15(13-19)23(29)26-17-7-11-20(12-8-17)32-21-14-22(28)27(24(21)30)18-9-5-16(25)6-10-18/h2-13,21H,14H2,1H3,(H,26,29)
InChIKeyLDQJUYTYCGWGON-UHFFFAOYSA-N
MW511.40 g/mol
LogP5.13
Rot. Bonds6

About N-[4-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3-methoxybenzamide

N-[4-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3-methoxybenzamide (PubChem CID 23101109) has the molecular formula C24H19BrN2O4S and a molecular weight of 511.40 g/mol. Its IUPAC name is N-[4-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[4-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3-methoxybenzamide
PubChem CID23101109
Molecular FormulaC24H19BrN2O4S
Molecular Weight511.40 g/mol
Exact Mass510.02
IUPAC NameN-[4-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)Nc2ccc(SC3CC(=O)N(c4ccc(Br)cc4)C3=O)cc2)c1
InChIInChI=1S/C24H19BrN2O4S/c1-31-19-4-2-3-15(13-19)23(29)26-17-7-11-20(12-8-17)32-21-14-22(28)27(24(21)30)18-9-5-16(25)6-10-18/h2-13,21H,14H2,1H3,(H,26,29)
InChIKeyLDQJUYTYCGWGON-UHFFFAOYSA-N
XLogP5.13
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.40
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3-methoxybenzamide
CID 23098968
N-[4-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3,4-dimethoxybenzamide
CID 21169032
N-[4-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-4-methylbenzamide
CID 23099559
N-[4-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylphenyl]-4-methoxybenzamide
CID 22779670
methyl 4-[3-[4-[(4-methoxybenzoyl)amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23099079
N-[4-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylphenyl]-3-methylbenzamide
CID 22776655
N-(4-bromophenyl)-2-[(3R)-1-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide
CID 1365004
N-[4-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-2-fluorobenzamide
CID 23099963
N-[4-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-2-methylbenzamide
CID 22781964
N-[4-[1-(4-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-4-methoxybenzamide
CID 23100505
4-[[4-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
CID 21170501
N-[4-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]naphthalene-2-carboxamide
CID 23098692

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3-methoxybenzamide?
The IUPAC name of N-[4-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3-methoxybenzamide (CID 23101109) is N-[4-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3-methoxybenzamide.
What is the SMILES notation for N-[4-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3-methoxybenzamide?
The canonical SMILES for N-[4-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3-methoxybenzamide is COc1cccc(C(=O)Nc2ccc(SC3CC(=O)N(c4ccc(Br)cc4)C3=O)cc2)c1.
What is the InChIKey of N-[4-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3-methoxybenzamide?
The InChIKey is LDQJUYTYCGWGON-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19BrN2O4S/c1-31-19-4-2-3-15(13-19)23(29)26-17-7-11-20(12-8-17)32-21-14-22(28)27(24(21)30)18-9-5-16(25)6-10-18/h2-13,21H,14H2,1H3,(H,26,29).
What are the key properties of N-[4-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3-methoxybenzamide?
N-[4-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3-methoxybenzamide has a molecular weight of 511.40 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3-methoxybenzamide is sourced from PubChem (CID 23101109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).