2,4-dichloro-N-[4-[1-(3-methoxypropyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide

C28H25Cl2N3O4S — CID 83277810

IUPAC2,4-dichloro-N-[4-[1-(3-methoxypropyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
SMILESCOCCCN1C(=O)C(Nc2ccc(C)cc2)=C(Sc2ccc(NC(=O)c3ccc(Cl)cc3Cl)cc2)C1=O
InChIInChI=1S/C28H25Cl2N3O4S/c1-17-4-7-19(8-5-17)31-24-25(28(36)33(27(24)35)14-3-15-37-2)38-21-11-9-20(10-12-21)32-26(34)22-13-6-18(29)16-23(22)30/h4-13,16,31H,3,14-15H2,1-2H3,(H,32,34)
InChIKeyORPGZQIZOAZXHN-UHFFFAOYSA-N
MW570.50 g/mol
LogP6.38
Rot. Bonds10

About 2,4-dichloro-N-[4-[1-(3-methoxypropyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide

2,4-dichloro-N-[4-[1-(3-methoxypropyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide (PubChem CID 83277810) has the molecular formula C28H25Cl2N3O4S and a molecular weight of 570.50 g/mol. Its IUPAC name is 2,4-dichloro-N-[4-[1-(3-methoxypropyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[4-[1-(3-methoxypropyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
PubChem CID83277810
Molecular FormulaC28H25Cl2N3O4S
Molecular Weight570.50 g/mol
Exact Mass569.09
IUPAC Name2,4-dichloro-N-[4-[1-(3-methoxypropyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
SMILESCOCCCN1C(=O)C(Nc2ccc(C)cc2)=C(Sc2ccc(NC(=O)c3ccc(Cl)cc3Cl)cc2)C1=O
InChIInChI=1S/C28H25Cl2N3O4S/c1-17-4-7-19(8-5-17)31-24-25(28(36)33(27(24)35)14-3-15-37-2)38-21-11-9-20(10-12-21)32-26(34)22-13-6-18(29)16-23(22)30/h4-13,16,31H,3,14-15H2,1-2H3,(H,32,34)
InChIKeyORPGZQIZOAZXHN-UHFFFAOYSA-N
XLogP6.38
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.50
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[4-[1-(3-methoxypropyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide?
The IUPAC name of 2,4-dichloro-N-[4-[1-(3-methoxypropyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide (CID 83277810) is 2,4-dichloro-N-[4-[1-(3-methoxypropyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide.
What is the SMILES notation for 2,4-dichloro-N-[4-[1-(3-methoxypropyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide?
The canonical SMILES for 2,4-dichloro-N-[4-[1-(3-methoxypropyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide is COCCCN1C(=O)C(Nc2ccc(C)cc2)=C(Sc2ccc(NC(=O)c3ccc(Cl)cc3Cl)cc2)C1=O.
What is the InChIKey of 2,4-dichloro-N-[4-[1-(3-methoxypropyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide?
The InChIKey is ORPGZQIZOAZXHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25Cl2N3O4S/c1-17-4-7-19(8-5-17)31-24-25(28(36)33(27(24)35)14-3-15-37-2)38-21-11-9-20(10-12-21)32-26(34)22-13-6-18(29)16-23(22)30/h4-13,16,31H,3,14-15H2,1-2H3,(H,32,34).
What are the key properties of 2,4-dichloro-N-[4-[1-(3-methoxypropyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide?
2,4-dichloro-N-[4-[1-(3-methoxypropyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide has a molecular weight of 570.50 g/mol, XLogP of 6.38, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[4-[1-(3-methoxypropyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide is sourced from PubChem (CID 83277810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).