N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide

C27H28N2O6S — CID 23772801

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-N-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide
SMILESCOc1ccc(CCN(C2CC(=O)N(c3ccc(C)cc3)C2=O)S(=O)(=O)c2ccccc2)cc1OC
InChIInChI=1S/C27H28N2O6S/c1-19-9-12-21(13-10-19)29-26(30)18-23(27(29)31)28(36(32,33)22-7-5-4-6-8-22)16-15-20-11-14-24(34-2)25(17-20)35-3/h4-14,17,23H,15-16,18H2,1-3H3
InChIKeyNPHDBNFBXKTRKR-UHFFFAOYSA-N
MW508.60 g/mol
LogP3.58
Rot. Bonds9

About N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide (PubChem CID 23772801) has the molecular formula C27H28N2O6S and a molecular weight of 508.60 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-N-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide
PubChem CID23772801
Molecular FormulaC27H28N2O6S
Molecular Weight508.60 g/mol
Exact Mass508.17
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-N-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide
SMILESCOc1ccc(CCN(C2CC(=O)N(c3ccc(C)cc3)C2=O)S(=O)(=O)c2ccccc2)cc1OC
InChIInChI=1S/C27H28N2O6S/c1-19-9-12-21(13-10-19)29-26(30)18-23(27(29)31)28(36(32,33)22-7-5-4-6-8-22)16-15-20-11-14-24(34-2)25(17-20)35-3/h4-14,17,23H,15-16,18H2,1-3H3
InChIKeyNPHDBNFBXKTRKR-UHFFFAOYSA-N
XLogP3.58
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.60
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]-4-methylbenzenesulfonamide
CID 23830573
4-chloro-N-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzenesulfonamide
CID 23886824
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-fluoro-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide
CID 23772820
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-fluoro-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide
CID 23942732
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(2,5-dioxo-1-phenylpyrrolidin-3-yl)thiophene-2-sulfonamide
CID 23886722
4-fluoro-N-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(2-phenylethyl)benzenesulfonamide
CID 23998649
N-[4-[3-[2-(3,4-dimethoxyphenyl)ethyl-(4-fluorophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 23743594
N-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-4-methyl-N-(2-phenylethyl)benzenesulfonamide
CID 23859022
N-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-4-methyl-N-[(4-methylphenyl)methyl]benzenesulfonamide
CID 23998488
4-[3-[(4-methoxyphenyl)sulfonyl-(2-phenylethyl)amino]-2,5-dioxopyrrolidin-1-yl]benzenesulfonamide
CID 25037912
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]propanamide
CID 1109209
N-benzyl-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide
CID 23772824

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide (CID 23772801) is N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide is COc1ccc(CCN(C2CC(=O)N(c3ccc(C)cc3)C2=O)S(=O)(=O)c2ccccc2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide?
The InChIKey is NPHDBNFBXKTRKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O6S/c1-19-9-12-21(13-10-19)29-26(30)18-23(27(29)31)28(36(32,33)22-7-5-4-6-8-22)16-15-20-11-14-24(34-2)25(17-20)35-3/h4-14,17,23H,15-16,18H2,1-3H3.
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide has a molecular weight of 508.60 g/mol, XLogP of 3.58, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide is sourced from PubChem (CID 23772801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).