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

C27H26ClN3O6S2 — CID 83274217

IUPAC4-chloro-N-[4-[4-(4-methoxyanilino)-1-(3-methoxypropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzenesulfonamide
SMILESCOCCCN1C(=O)C(Nc2ccc(OC)cc2)=C(Sc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2)C1=O
InChIInChI=1S/C27H26ClN3O6S2/c1-36-17-3-16-31-26(32)24(29-19-6-10-21(37-2)11-7-19)25(27(31)33)38-22-12-8-20(9-13-22)30-39(34,35)23-14-4-18(28)5-15-23/h4-15,29-30H,3,16-17H2,1-2H3
InChIKeyMXJHOWCLDVQNKZ-UHFFFAOYSA-N
MW588.11 g/mol
LogP4.97
Rot. Bonds12

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

4-chloro-N-[4-[4-(4-methoxyanilino)-1-(3-methoxypropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzenesulfonamide (PubChem CID 83274217) has the molecular formula C27H26ClN3O6S2 and a molecular weight of 588.11 g/mol. Its IUPAC name is 4-chloro-N-[4-[4-(4-methoxyanilino)-1-(3-methoxypropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[4-[4-(4-methoxyanilino)-1-(3-methoxypropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzenesulfonamide
PubChem CID83274217
Molecular FormulaC27H26ClN3O6S2
Molecular Weight588.11 g/mol
Exact Mass587.10
IUPAC Name4-chloro-N-[4-[4-(4-methoxyanilino)-1-(3-methoxypropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzenesulfonamide
SMILESCOCCCN1C(=O)C(Nc2ccc(OC)cc2)=C(Sc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2)C1=O
InChIInChI=1S/C27H26ClN3O6S2/c1-36-17-3-16-31-26(32)24(29-19-6-10-21(37-2)11-7-19)25(27(31)33)38-22-12-8-20(9-13-22)30-39(34,35)23-14-4-18(28)5-15-23/h4-15,29-30H,3,16-17H2,1-2H3
InChIKeyMXJHOWCLDVQNKZ-UHFFFAOYSA-N
XLogP4.97
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.11
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-(4-bromoanilino)-1-(3-methoxypropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-methylbenzenesulfonamide
CID 83277277
N-[3-[4-(2,4-dimethoxyanilino)-1-(3-methoxypropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzenesulfonamide
CID 83274281
4-chloro-N-(4-methoxyphenyl)benzenesulfonamide
CID 722849
3-(4-methoxyanilino)-4-(4-methoxyphenyl)-1-(3-methoxypropyl)pyrrole-2,5-dione
CID 110592958
3-(4-chlorophenyl)sulfanyl-1-(3-methoxypropyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110572747
4-fluoro-N-[4-[1-(3-methoxypropyl)-2,5-dioxo-4-(4-propan-2-ylanilino)pyrrol-3-yl]sulfanylphenyl]benzamide
CID 83274319
3-anilino-4-(4-methoxyphenyl)-1-(3-methoxypropyl)pyrrole-2,5-dione
CID 110592965
4-chloro-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]benzenesulfonamide
CID 27478598
N-[4-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]phenyl]-4-methoxybenzenesulfonamide
CID 138608771
(2S)-2-(4-chlorophenyl)sulfanyl-N-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]butanamide
CID 93486492
4-chloro-N-[6-(4-methoxyanilino)pyridazin-3-yl]benzenesulfonamide
CID 113048349
N-(4-anilinophenyl)-4-methoxybenzenesulfonamide
CID 1011074

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-[4-(4-methoxyanilino)-1-(3-methoxypropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[4-[4-(4-methoxyanilino)-1-(3-methoxypropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzenesulfonamide (CID 83274217) is 4-chloro-N-[4-[4-(4-methoxyanilino)-1-(3-methoxypropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[4-[4-(4-methoxyanilino)-1-(3-methoxypropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[4-[4-(4-methoxyanilino)-1-(3-methoxypropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzenesulfonamide is COCCCN1C(=O)C(Nc2ccc(OC)cc2)=C(Sc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2)C1=O.
What is the InChIKey of 4-chloro-N-[4-[4-(4-methoxyanilino)-1-(3-methoxypropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzenesulfonamide?
The InChIKey is MXJHOWCLDVQNKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN3O6S2/c1-36-17-3-16-31-26(32)24(29-19-6-10-21(37-2)11-7-19)25(27(31)33)38-22-12-8-20(9-13-22)30-39(34,35)23-14-4-18(28)5-15-23/h4-15,29-30H,3,16-17H2,1-2H3.
What are the key properties of 4-chloro-N-[4-[4-(4-methoxyanilino)-1-(3-methoxypropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzenesulfonamide?
4-chloro-N-[4-[4-(4-methoxyanilino)-1-(3-methoxypropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzenesulfonamide has a molecular weight of 588.11 g/mol, XLogP of 4.97, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[4-[4-(4-methoxyanilino)-1-(3-methoxypropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzenesulfonamide is sourced from PubChem (CID 83274217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).