2-chloro-N-[3-[4-(4-methoxyanilino)-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide

C28H26ClN3O4S — CID 83275175

IUPAC2-chloro-N-[3-[4-(4-methoxyanilino)-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
SMILESCOc1ccc(NC2=C(Sc3cccc(NC(=O)c4ccccc4Cl)c3)C(=O)N(CC(C)C)C2=O)cc1
InChIInChI=1S/C28H26ClN3O4S/c1-17(2)16-32-27(34)24(30-18-11-13-20(36-3)14-12-18)25(28(32)35)37-21-8-6-7-19(15-21)31-26(33)22-9-4-5-10-23(22)29/h4-15,17,30H,16H2,1-3H3,(H,31,33)
InChIKeySVSSWTVUTTZWGG-UHFFFAOYSA-N
MW536.05 g/mol
LogP6.04
Rot. Bonds9

About 2-chloro-N-[3-[4-(4-methoxyanilino)-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide

2-chloro-N-[3-[4-(4-methoxyanilino)-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide (PubChem CID 83275175) has the molecular formula C28H26ClN3O4S and a molecular weight of 536.05 g/mol. Its IUPAC name is 2-chloro-N-[3-[4-(4-methoxyanilino)-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[3-[4-(4-methoxyanilino)-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
PubChem CID83275175
Molecular FormulaC28H26ClN3O4S
Molecular Weight536.05 g/mol
Exact Mass535.13
IUPAC Name2-chloro-N-[3-[4-(4-methoxyanilino)-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
SMILESCOc1ccc(NC2=C(Sc3cccc(NC(=O)c4ccccc4Cl)c3)C(=O)N(CC(C)C)C2=O)cc1
InChIInChI=1S/C28H26ClN3O4S/c1-17(2)16-32-27(34)24(30-18-11-13-20(36-3)14-12-18)25(28(32)35)37-21-8-6-7-19(15-21)31-26(33)22-9-4-5-10-23(22)29/h4-15,17,30H,16H2,1-3H3,(H,31,33)
InChIKeySVSSWTVUTTZWGG-UHFFFAOYSA-N
XLogP6.04
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.05
LogP ≤ 56.04
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-methoxyanilino)-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-(trifluoromethyl)benzamide
CID 83275169
N-[4-[4-(4-bromoanilino)-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-2-chlorobenzamide
CID 83272756
N-[4-[4-(4-methoxyanilino)-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
CID 83275235
2-chloro-N-[3-[4-(3,4-dimethylanilino)-1-(3-methoxypropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
CID 83276896
2-chloro-N-[3-[4-(2,4-dimethoxyanilino)-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
CID 91635623
2-chloro-N-[3-[4-(4-methylanilino)-1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
CID 83277746
4-fluoro-N-[4-[4-(4-methoxyanilino)-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
CID 83275215
N-[3-[1-(2-methylpropyl)-2,5-dioxo-4-(4-propan-2-ylanilino)pyrrol-3-yl]sulfanylphenyl]cyclopentanecarboxamide
CID 83272790
N-[3-[4-(4-bromoanilino)-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-fluorobenzamide
CID 83272770
N-[3-[4-(4-bromoanilino)-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]thiophene-2-carboxamide
CID 83272752
N-[3-[4-(4-bromoanilino)-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-2-chlorobenzamide
CID 83278841
N-[3-[1-(4-methoxyphenyl)-2,5-dioxo-4-(4-propan-2-ylanilino)pyrrol-3-yl]sulfanylphenyl]-3-methylbutanamide
CID 71956925

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-[4-(4-methoxyanilino)-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide?
The IUPAC name of 2-chloro-N-[3-[4-(4-methoxyanilino)-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide (CID 83275175) is 2-chloro-N-[3-[4-(4-methoxyanilino)-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide.
What is the SMILES notation for 2-chloro-N-[3-[4-(4-methoxyanilino)-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide?
The canonical SMILES for 2-chloro-N-[3-[4-(4-methoxyanilino)-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide is COc1ccc(NC2=C(Sc3cccc(NC(=O)c4ccccc4Cl)c3)C(=O)N(CC(C)C)C2=O)cc1.
What is the InChIKey of 2-chloro-N-[3-[4-(4-methoxyanilino)-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide?
The InChIKey is SVSSWTVUTTZWGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClN3O4S/c1-17(2)16-32-27(34)24(30-18-11-13-20(36-3)14-12-18)25(28(32)35)37-21-8-6-7-19(15-21)31-26(33)22-9-4-5-10-23(22)29/h4-15,17,30H,16H2,1-3H3,(H,31,33).
What are the key properties of 2-chloro-N-[3-[4-(4-methoxyanilino)-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide?
2-chloro-N-[3-[4-(4-methoxyanilino)-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide has a molecular weight of 536.05 g/mol, XLogP of 6.04, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-[4-(4-methoxyanilino)-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide is sourced from PubChem (CID 83275175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).