6-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-N-ethyl-N-phenylpyridine-3-sulfonamide

C26H30N4O3S — CID 17396104

IUPAC6-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-N-ethyl-N-phenylpyridine-3-sulfonamide
SMILESCCN(c1ccccc1)S(=O)(=O)c1ccc(N2CCN(Cc3ccc4c(c3)CCO4)CC2)nc1
InChIInChI=1S/C26H30N4O3S/c1-2-30(23-6-4-3-5-7-23)34(31,32)24-9-11-26(27-19-24)29-15-13-28(14-16-29)20-21-8-10-25-22(18-21)12-17-33-25/h3-11,18-19H,2,12-17,20H2,1H3
InChIKeyVAJDWGPWVXAKJB-UHFFFAOYSA-N
MW478.62 g/mol
LogP3.55
Rot. Bonds7

About 6-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-N-ethyl-N-phenylpyridine-3-sulfonamide

6-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-N-ethyl-N-phenylpyridine-3-sulfonamide (PubChem CID 17396104) has the molecular formula C26H30N4O3S and a molecular weight of 478.62 g/mol. Its IUPAC name is 6-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-N-ethyl-N-phenylpyridine-3-sulfonamide.

Molecular Properties

Compound Name6-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-N-ethyl-N-phenylpyridine-3-sulfonamide
PubChem CID17396104
Molecular FormulaC26H30N4O3S
Molecular Weight478.62 g/mol
Exact Mass478.20
IUPAC Name6-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-N-ethyl-N-phenylpyridine-3-sulfonamide
SMILESCCN(c1ccccc1)S(=O)(=O)c1ccc(N2CCN(Cc3ccc4c(c3)CCO4)CC2)nc1
InChIInChI=1S/C26H30N4O3S/c1-2-30(23-6-4-3-5-7-23)34(31,32)24-9-11-26(27-19-24)29-15-13-28(14-16-29)20-21-8-10-25-22(18-21)12-17-33-25/h3-11,18-19H,2,12-17,20H2,1H3
InChIKeyVAJDWGPWVXAKJB-UHFFFAOYSA-N
XLogP3.55
TPSA65.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.62
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-N-ethyl-N-phenylpyridine-3-sulfonamide?
The IUPAC name of 6-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-N-ethyl-N-phenylpyridine-3-sulfonamide (CID 17396104) is 6-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-N-ethyl-N-phenylpyridine-3-sulfonamide.
What is the SMILES notation for 6-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-N-ethyl-N-phenylpyridine-3-sulfonamide?
The canonical SMILES for 6-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-N-ethyl-N-phenylpyridine-3-sulfonamide is CCN(c1ccccc1)S(=O)(=O)c1ccc(N2CCN(Cc3ccc4c(c3)CCO4)CC2)nc1.
What is the InChIKey of 6-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-N-ethyl-N-phenylpyridine-3-sulfonamide?
The InChIKey is VAJDWGPWVXAKJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O3S/c1-2-30(23-6-4-3-5-7-23)34(31,32)24-9-11-26(27-19-24)29-15-13-28(14-16-29)20-21-8-10-25-22(18-21)12-17-33-25/h3-11,18-19H,2,12-17,20H2,1H3.
What are the key properties of 6-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-N-ethyl-N-phenylpyridine-3-sulfonamide?
6-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-N-ethyl-N-phenylpyridine-3-sulfonamide has a molecular weight of 478.62 g/mol, XLogP of 3.55, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-N-ethyl-N-phenylpyridine-3-sulfonamide is sourced from PubChem (CID 17396104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).