N-[3-[4-(4-bromoanilino)-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-3-chlorobenzamide

C28H19BrClN3O4S — CID 83278337

IUPACN-[3-[4-(4-bromoanilino)-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-3-chlorobenzamide
SMILESO=C(Nc1cccc(SC2=C(Nc3ccc(Br)cc3)C(=O)N(Cc3ccco3)C2=O)c1)c1cccc(Cl)c1
InChIInChI=1S/C28H19BrClN3O4S/c29-18-9-11-20(12-10-18)31-24-25(28(36)33(27(24)35)16-22-7-3-13-37-22)38-23-8-2-6-21(15-23)32-26(34)17-4-1-5-19(30)14-17/h1-15,31H,16H2,(H,32,34)
InChIKeyQFGHVFUSONAVOR-UHFFFAOYSA-N
MW608.90 g/mol
LogP6.93
Rot. Bonds8

About N-[3-[4-(4-bromoanilino)-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-3-chlorobenzamide

N-[3-[4-(4-bromoanilino)-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-3-chlorobenzamide (PubChem CID 83278337) has the molecular formula C28H19BrClN3O4S and a molecular weight of 608.90 g/mol. Its IUPAC name is N-[3-[4-(4-bromoanilino)-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-3-chlorobenzamide.

Molecular Properties

Compound NameN-[3-[4-(4-bromoanilino)-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-3-chlorobenzamide
PubChem CID83278337
Molecular FormulaC28H19BrClN3O4S
Molecular Weight608.90 g/mol
Exact Mass607.00
IUPAC NameN-[3-[4-(4-bromoanilino)-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-3-chlorobenzamide
SMILESO=C(Nc1cccc(SC2=C(Nc3ccc(Br)cc3)C(=O)N(Cc3ccco3)C2=O)c1)c1cccc(Cl)c1
InChIInChI=1S/C28H19BrClN3O4S/c29-18-9-11-20(12-10-18)31-24-25(28(36)33(27(24)35)16-22-7-3-13-37-22)38-23-8-2-6-21(15-23)32-26(34)17-4-1-5-19(30)14-17/h1-15,31H,16H2,(H,32,34)
InChIKeyQFGHVFUSONAVOR-UHFFFAOYSA-N
XLogP6.93
TPSA91.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.90
LogP ≤ 56.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[4-(4-bromoanilino)-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-2-chlorobenzamide
CID 83278841
3-chloro-N-[4-[1-(furan-2-ylmethyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
CID 83277780
N-[4-[4-(4-bromoanilino)-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
CID 91634659
3-chloro-N-[4-[4-(3,4-dimethylanilino)-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
CID 83277298
N-[3-[4-anilino-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-3-methoxybenzamide
CID 83275423
N-[3-[4-anilino-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]furan-2-carboxamide
CID 83278851
4-fluoro-N-[3-[1-(furan-2-ylmethyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
CID 83277708
N-[4-[4-(4-bromoanilino)-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-fluorobenzamide
CID 83278968
N-[4-[4-anilino-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
CID 83279009
N-[3-[4-anilino-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-nitrobenzamide
CID 83279146
4-fluoro-N-[3-[1-(furan-2-ylmethyl)-4-(4-methoxyanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
CID 83275251
N-[3-[1-(furan-2-ylmethyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-nitrobenzamide
CID 91635167

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(4-bromoanilino)-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-3-chlorobenzamide?
The IUPAC name of N-[3-[4-(4-bromoanilino)-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-3-chlorobenzamide (CID 83278337) is N-[3-[4-(4-bromoanilino)-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-3-chlorobenzamide.
What is the SMILES notation for N-[3-[4-(4-bromoanilino)-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-3-chlorobenzamide?
The canonical SMILES for N-[3-[4-(4-bromoanilino)-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-3-chlorobenzamide is O=C(Nc1cccc(SC2=C(Nc3ccc(Br)cc3)C(=O)N(Cc3ccco3)C2=O)c1)c1cccc(Cl)c1.
What is the InChIKey of N-[3-[4-(4-bromoanilino)-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-3-chlorobenzamide?
The InChIKey is QFGHVFUSONAVOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19BrClN3O4S/c29-18-9-11-20(12-10-18)31-24-25(28(36)33(27(24)35)16-22-7-3-13-37-22)38-23-8-2-6-21(15-23)32-26(34)17-4-1-5-19(30)14-17/h1-15,31H,16H2,(H,32,34).
What are the key properties of N-[3-[4-(4-bromoanilino)-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-3-chlorobenzamide?
N-[3-[4-(4-bromoanilino)-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-3-chlorobenzamide has a molecular weight of 608.90 g/mol, XLogP of 6.93, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(4-bromoanilino)-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-3-chlorobenzamide is sourced from PubChem (CID 83278337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).