N-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

C23H32N4O4S — CID 43957097

IUPACN-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESCN1CCN(C(CNS(=O)(=O)c2ccc3c(c2)OCCO3)c2ccc(N(C)C)cc2)CC1
InChIInChI=1S/C23H32N4O4S/c1-25(2)19-6-4-18(5-7-19)21(27-12-10-26(3)11-13-27)17-24-32(28,29)20-8-9-22-23(16-20)31-15-14-30-22/h4-9,16,21,24H,10-15,17H2,1-3H3
InChIKeyFXUIZEVXRCCPEM-UHFFFAOYSA-N
MW460.60 g/mol
LogP1.79
Rot. Bonds7

About N-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

N-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (PubChem CID 43957097) has the molecular formula C23H32N4O4S and a molecular weight of 460.60 g/mol. Its IUPAC name is N-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

Molecular Properties

Compound NameN-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
PubChem CID43957097
Molecular FormulaC23H32N4O4S
Molecular Weight460.60 g/mol
Exact Mass460.21
IUPAC NameN-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESCN1CCN(C(CNS(=O)(=O)c2ccc3c(c2)OCCO3)c2ccc(N(C)C)cc2)CC1
InChIInChI=1S/C23H32N4O4S/c1-25(2)19-6-4-18(5-7-19)21(27-12-10-26(3)11-13-27)17-24-32(28,29)20-8-9-22-23(16-20)31-15-14-30-22/h4-9,16,21,24H,10-15,17H2,1-3H3
InChIKeyFXUIZEVXRCCPEM-UHFFFAOYSA-N
XLogP1.79
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.60
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-3,4-dimethylbenzenesulfonamide
CID 7498345
N-[2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 20962715
N-[(2S)-2-phenyl-2-pyrrolidin-1-ylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 42344578
N-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-3-nitrobenzenesulfonamide
CID 18564974
N-[2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]-3,4-dimethylbenzenesulfonamide
CID 43956567
N-[(2R)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-morpholin-4-ylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 30578528
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-5-methylthiophene-2-sulfonamide
CID 7498370
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]thiophene-2-sulfonamide
CID 7498366
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]thiophene-2-sulfonamide
CID 30448660
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-3,4-dimethylbenzenesulfonamide
CID 7498006
N-(2-pyrrolidin-1-yl-2-thiophen-3-ylethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 16933043
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]naphthalene-2-sulfonamide
CID 7498084

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The IUPAC name of N-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (CID 43957097) is N-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.
What is the SMILES notation for N-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The canonical SMILES for N-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is CN1CCN(C(CNS(=O)(=O)c2ccc3c(c2)OCCO3)c2ccc(N(C)C)cc2)CC1.
What is the InChIKey of N-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The InChIKey is FXUIZEVXRCCPEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O4S/c1-25(2)19-6-4-18(5-7-19)21(27-12-10-26(3)11-13-27)17-24-32(28,29)20-8-9-22-23(16-20)31-15-14-30-22/h4-9,16,21,24H,10-15,17H2,1-3H3.
What are the key properties of N-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
N-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide has a molecular weight of 460.60 g/mol, XLogP of 1.79, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is sourced from PubChem (CID 43957097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).