N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-2,3-dihydro-1-benzofuran-5-sulfonamide

C20H25N3O3S — CID 2738602

IUPACN-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-2,3-dihydro-1-benzofuran-5-sulfonamide
SMILESCN1CCN(c2ccc(CNS(=O)(=O)c3ccc4c(c3)CCO4)cc2)CC1
InChIInChI=1S/C20H25N3O3S/c1-22-9-11-23(12-10-22)18-4-2-16(3-5-18)15-21-27(24,25)19-6-7-20-17(14-19)8-13-26-20/h2-7,14,21H,8-13,15H2,1H3
InChIKeyZCIQZHJCBSWEKP-UHFFFAOYSA-N
MW387.51 g/mol
LogP1.85
Rot. Bonds5

About N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-2,3-dihydro-1-benzofuran-5-sulfonamide

N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-2,3-dihydro-1-benzofuran-5-sulfonamide (PubChem CID 2738602) has the molecular formula C20H25N3O3S and a molecular weight of 387.51 g/mol. Its IUPAC name is N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-2,3-dihydro-1-benzofuran-5-sulfonamide.

Molecular Properties

Compound NameN-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-2,3-dihydro-1-benzofuran-5-sulfonamide
PubChem CID2738602
Molecular FormulaC20H25N3O3S
Molecular Weight387.51 g/mol
Exact Mass387.16
IUPAC NameN-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-2,3-dihydro-1-benzofuran-5-sulfonamide
SMILESCN1CCN(c2ccc(CNS(=O)(=O)c3ccc4c(c3)CCO4)cc2)CC1
InChIInChI=1S/C20H25N3O3S/c1-22-9-11-23(12-10-22)18-4-2-16(3-5-18)15-21-27(24,25)19-6-7-20-17(14-19)8-13-26-20/h2-7,14,21H,8-13,15H2,1H3
InChIKeyZCIQZHJCBSWEKP-UHFFFAOYSA-N
XLogP1.85
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-2,3-dihydro-1-benzofuran-5-sulfonamide?
The IUPAC name of N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-2,3-dihydro-1-benzofuran-5-sulfonamide (CID 2738602) is N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-2,3-dihydro-1-benzofuran-5-sulfonamide.
What is the SMILES notation for N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-2,3-dihydro-1-benzofuran-5-sulfonamide?
The canonical SMILES for N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-2,3-dihydro-1-benzofuran-5-sulfonamide is CN1CCN(c2ccc(CNS(=O)(=O)c3ccc4c(c3)CCO4)cc2)CC1.
What is the InChIKey of N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-2,3-dihydro-1-benzofuran-5-sulfonamide?
The InChIKey is ZCIQZHJCBSWEKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3S/c1-22-9-11-23(12-10-22)18-4-2-16(3-5-18)15-21-27(24,25)19-6-7-20-17(14-19)8-13-26-20/h2-7,14,21H,8-13,15H2,1H3.
What are the key properties of N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-2,3-dihydro-1-benzofuran-5-sulfonamide?
N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-2,3-dihydro-1-benzofuran-5-sulfonamide has a molecular weight of 387.51 g/mol, XLogP of 1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-2,3-dihydro-1-benzofuran-5-sulfonamide is sourced from PubChem (CID 2738602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).