N-[3-[4-(2,4-dimethoxyanilino)-1-(3-methoxypropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzenesulfonamide

C28H29N3O7S2 — CID 83274281

IUPACN-[3-[4-(2,4-dimethoxyanilino)-1-(3-methoxypropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzenesulfonamide
SMILESCOCCCN1C(=O)C(Nc2ccc(OC)cc2OC)=C(Sc2cccc(NS(=O)(=O)c3ccccc3)c2)C1=O
InChIInChI=1S/C28H29N3O7S2/c1-36-16-8-15-31-27(32)25(29-23-14-13-20(37-2)18-24(23)38-3)26(28(31)33)39-21-10-7-9-19(17-21)30-40(34,35)22-11-5-4-6-12-22/h4-7,9-14,17-18,29-30H,8,15-16H2,1-3H3
InChIKeyUXYQOBTUARSEON-UHFFFAOYSA-N
MW583.69 g/mol
LogP4.33
Rot. Bonds13

About N-[3-[4-(2,4-dimethoxyanilino)-1-(3-methoxypropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzenesulfonamide

N-[3-[4-(2,4-dimethoxyanilino)-1-(3-methoxypropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzenesulfonamide (PubChem CID 83274281) has the molecular formula C28H29N3O7S2 and a molecular weight of 583.69 g/mol. Its IUPAC name is N-[3-[4-(2,4-dimethoxyanilino)-1-(3-methoxypropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[3-[4-(2,4-dimethoxyanilino)-1-(3-methoxypropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzenesulfonamide
PubChem CID83274281
Molecular FormulaC28H29N3O7S2
Molecular Weight583.69 g/mol
Exact Mass583.14
IUPAC NameN-[3-[4-(2,4-dimethoxyanilino)-1-(3-methoxypropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzenesulfonamide
SMILESCOCCCN1C(=O)C(Nc2ccc(OC)cc2OC)=C(Sc2cccc(NS(=O)(=O)c3ccccc3)c2)C1=O
InChIInChI=1S/C28H29N3O7S2/c1-36-16-8-15-31-27(32)25(29-23-14-13-20(37-2)18-24(23)38-3)26(28(31)33)39-21-10-7-9-19(17-21)30-40(34,35)22-11-5-4-6-12-22/h4-7,9-14,17-18,29-30H,8,15-16H2,1-3H3
InChIKeyUXYQOBTUARSEON-UHFFFAOYSA-N
XLogP4.33
TPSA123.27 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.69
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[4-(2,4-dimethoxyanilino)-1-(3-methoxypropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-methylbenzamide
CID 83277407
N-[3-[4-(4-bromoanilino)-1-(3-methoxypropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-methylbenzenesulfonamide
CID 83277277
4-chloro-N-[4-[4-(4-methoxyanilino)-1-(3-methoxypropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzenesulfonamide
CID 83274217
2-chloro-N-[3-[4-(2,4-dimethoxyanilino)-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
CID 91635623
N-[3-[1-(3-methoxypropyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-methylbenzamide
CID 83274255
2-chloro-N-[3-[4-(3,4-dimethylanilino)-1-(3-methoxypropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
CID 83276896
3-anilino-4-(4-methoxyphenyl)-1-(3-methoxypropyl)pyrrole-2,5-dione
CID 110592965
4-tert-butyl-N-[3-[1-(3-methoxypropyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
CID 83277714
3-(3,4-dimethoxyphenyl)-1-(3-methoxypropyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110564363
4-methoxy-N-(3-methylsulfanylphenyl)benzenesulfonamide
CID 836468
N-(2,4-dimethoxyphenyl)-4-phenoxybenzenesulfonamide
CID 46764272
4-fluoro-N-[3-[1-(2-methylpropyl)-2,5-dioxo-4-(4-propan-2-ylanilino)pyrrol-3-yl]sulfanylphenyl]benzenesulfonamide
CID 83273118

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(2,4-dimethoxyanilino)-1-(3-methoxypropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzenesulfonamide?
The IUPAC name of N-[3-[4-(2,4-dimethoxyanilino)-1-(3-methoxypropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzenesulfonamide (CID 83274281) is N-[3-[4-(2,4-dimethoxyanilino)-1-(3-methoxypropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzenesulfonamide.
What is the SMILES notation for N-[3-[4-(2,4-dimethoxyanilino)-1-(3-methoxypropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzenesulfonamide?
The canonical SMILES for N-[3-[4-(2,4-dimethoxyanilino)-1-(3-methoxypropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzenesulfonamide is COCCCN1C(=O)C(Nc2ccc(OC)cc2OC)=C(Sc2cccc(NS(=O)(=O)c3ccccc3)c2)C1=O.
What is the InChIKey of N-[3-[4-(2,4-dimethoxyanilino)-1-(3-methoxypropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzenesulfonamide?
The InChIKey is UXYQOBTUARSEON-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O7S2/c1-36-16-8-15-31-27(32)25(29-23-14-13-20(37-2)18-24(23)38-3)26(28(31)33)39-21-10-7-9-19(17-21)30-40(34,35)22-11-5-4-6-12-22/h4-7,9-14,17-18,29-30H,8,15-16H2,1-3H3.
What are the key properties of N-[3-[4-(2,4-dimethoxyanilino)-1-(3-methoxypropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzenesulfonamide?
N-[3-[4-(2,4-dimethoxyanilino)-1-(3-methoxypropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzenesulfonamide has a molecular weight of 583.69 g/mol, XLogP of 4.33, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(2,4-dimethoxyanilino)-1-(3-methoxypropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzenesulfonamide is sourced from PubChem (CID 83274281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).