N-[2-(N,4-dimethylanilino)ethyl]-4-(2,5-dioxopyrrolidin-1-yl)benzenesulfonamide

C20H23N3O4S — CID 100540805

IUPACN-[2-(N,4-dimethylanilino)ethyl]-4-(2,5-dioxopyrrolidin-1-yl)benzenesulfonamide
SMILESCc1ccc(N(C)CCNS(=O)(=O)c2ccc(N3C(=O)CCC3=O)cc2)cc1
InChIInChI=1S/C20H23N3O4S/c1-15-3-5-16(6-4-15)22(2)14-13-21-28(26,27)18-9-7-17(8-10-18)23-19(24)11-12-20(23)25/h3-10,21H,11-14H2,1-2H3
InChIKeyBNIPDUCULNCLSI-UHFFFAOYSA-N
MW401.49 g/mol
LogP2.06
Rot. Bonds7

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

N-[2-(N,4-dimethylanilino)ethyl]-4-(2,5-dioxopyrrolidin-1-yl)benzenesulfonamide (PubChem CID 100540805) has the molecular formula C20H23N3O4S and a molecular weight of 401.49 g/mol. Its IUPAC name is N-[2-(N,4-dimethylanilino)ethyl]-4-(2,5-dioxopyrrolidin-1-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-(N,4-dimethylanilino)ethyl]-4-(2,5-dioxopyrrolidin-1-yl)benzenesulfonamide
PubChem CID100540805
Molecular FormulaC20H23N3O4S
Molecular Weight401.49 g/mol
Exact Mass401.14
IUPAC NameN-[2-(N,4-dimethylanilino)ethyl]-4-(2,5-dioxopyrrolidin-1-yl)benzenesulfonamide
SMILESCc1ccc(N(C)CCNS(=O)(=O)c2ccc(N3C(=O)CCC3=O)cc2)cc1
InChIInChI=1S/C20H23N3O4S/c1-15-3-5-16(6-4-15)22(2)14-13-21-28(26,27)18-9-7-17(8-10-18)23-19(24)11-12-20(23)25/h3-10,21H,11-14H2,1-2H3
InChIKeyBNIPDUCULNCLSI-UHFFFAOYSA-N
XLogP2.06
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-(2,5-dioxopyrrolidin-1-yl)-N-[3-(N-methylanilino)propyl]benzenesulfonamide
CID 100540791
4-(2,5-dioxopyrrolidin-1-yl)-N-[3-(4-methylphenyl)propyl]benzenesulfonamide
CID 100539839
N-[[4-(dimethylamino)phenyl]methyl]-4-(2,5-dioxopyrrolidin-1-yl)benzenesulfonamide
CID 100541305
4-(2,5-dioxopyrrolidin-1-yl)-N-[3-(N-ethylanilino)propyl]benzenesulfonamide
CID 100540888
4-(2,5-dioxopyrrolidin-1-yl)-N-(2-phenylethyl)benzenesulfonamide
CID 22695565
4-(2,5-dioxopyrrolidin-1-yl)-N-[2-(1,2,5-trimethylpyrrol-3-yl)ethyl]benzenesulfonamide
CID 110415642
N-[2-(dimethylamino)ethyl]-4-methylbenzenesulfonamide;propane
CID 143460096
N-[2-[cyclopropyl(methyl)amino]ethyl]-4-methylbenzenesulfonamide
CID 47813755
N-[2-[2-[bis[2-[(4-methylphenyl)sulfonylamino]ethyl]amino]ethyl-[2-[(4-methylphenyl)sulfonylamino]ethyl]amino]ethyl]-4-methylbenzenesulfonamide;cyclopropane
CID 160936209
4-methyl-N-[2-[2-[(4-methylphenyl)sulfonylamino]ethyl-methylsulfonylamino]ethyl]benzenesulfonamide
CID 3245216
4-methyl-N-[2-[2-[(4-methylphenyl)sulfonylamino]ethyl-propan-2-ylamino]ethyl]benzenesulfonamide
CID 3989859
N-[2-(1,3-dioxan-2-yl)ethyl]-4-(2,5-dioxopyrrolidin-1-yl)benzenesulfonamide
CID 110398487

Frequently Asked Questions

What is the IUPAC name of N-[2-(N,4-dimethylanilino)ethyl]-4-(2,5-dioxopyrrolidin-1-yl)benzenesulfonamide?
The IUPAC name of N-[2-(N,4-dimethylanilino)ethyl]-4-(2,5-dioxopyrrolidin-1-yl)benzenesulfonamide (CID 100540805) is N-[2-(N,4-dimethylanilino)ethyl]-4-(2,5-dioxopyrrolidin-1-yl)benzenesulfonamide.
What is the SMILES notation for N-[2-(N,4-dimethylanilino)ethyl]-4-(2,5-dioxopyrrolidin-1-yl)benzenesulfonamide?
The canonical SMILES for N-[2-(N,4-dimethylanilino)ethyl]-4-(2,5-dioxopyrrolidin-1-yl)benzenesulfonamide is Cc1ccc(N(C)CCNS(=O)(=O)c2ccc(N3C(=O)CCC3=O)cc2)cc1.
What is the InChIKey of N-[2-(N,4-dimethylanilino)ethyl]-4-(2,5-dioxopyrrolidin-1-yl)benzenesulfonamide?
The InChIKey is BNIPDUCULNCLSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4S/c1-15-3-5-16(6-4-15)22(2)14-13-21-28(26,27)18-9-7-17(8-10-18)23-19(24)11-12-20(23)25/h3-10,21H,11-14H2,1-2H3.
What are the key properties of N-[2-(N,4-dimethylanilino)ethyl]-4-(2,5-dioxopyrrolidin-1-yl)benzenesulfonamide?
N-[2-(N,4-dimethylanilino)ethyl]-4-(2,5-dioxopyrrolidin-1-yl)benzenesulfonamide has a molecular weight of 401.49 g/mol, XLogP of 2.06, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(N,4-dimethylanilino)ethyl]-4-(2,5-dioxopyrrolidin-1-yl)benzenesulfonamide is sourced from PubChem (CID 100540805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).