N-[7-(1,4-diazepan-1-ylmethyl)-1-benzofuran-5-yl]thiophene-2-sulfonamide

C18H21N3O3S2 — CID 66893887

IUPACN-[7-(1,4-diazepan-1-ylmethyl)-1-benzofuran-5-yl]thiophene-2-sulfonamide
SMILESO=S(=O)(Nc1cc(CN2CCCNCC2)c2occc2c1)c1cccs1
InChIInChI=1S/C18H21N3O3S2/c22-26(23,17-3-1-10-25-17)20-16-11-14-4-9-24-18(14)15(12-16)13-21-7-2-5-19-6-8-21/h1,3-4,9-12,19-20H,2,5-8,13H2
InChIKeyVDEMSVAGCXKBIM-UHFFFAOYSA-N
MW391.52 g/mol
LogP3.09
Rot. Bonds5

About N-[7-(1,4-diazepan-1-ylmethyl)-1-benzofuran-5-yl]thiophene-2-sulfonamide

N-[7-(1,4-diazepan-1-ylmethyl)-1-benzofuran-5-yl]thiophene-2-sulfonamide (PubChem CID 66893887) has the molecular formula C18H21N3O3S2 and a molecular weight of 391.52 g/mol. Its IUPAC name is N-[7-(1,4-diazepan-1-ylmethyl)-1-benzofuran-5-yl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[7-(1,4-diazepan-1-ylmethyl)-1-benzofuran-5-yl]thiophene-2-sulfonamide
PubChem CID66893887
Molecular FormulaC18H21N3O3S2
Molecular Weight391.52 g/mol
Exact Mass391.10
IUPAC NameN-[7-(1,4-diazepan-1-ylmethyl)-1-benzofuran-5-yl]thiophene-2-sulfonamide
SMILESO=S(=O)(Nc1cc(CN2CCCNCC2)c2occc2c1)c1cccs1
InChIInChI=1S/C18H21N3O3S2/c22-26(23,17-3-1-10-25-17)20-16-11-14-4-9-24-18(14)15(12-16)13-21-7-2-5-19-6-8-21/h1,3-4,9-12,19-20H,2,5-8,13H2
InChIKeyVDEMSVAGCXKBIM-UHFFFAOYSA-N
XLogP3.09
TPSA74.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[7-(1,4-diazepan-1-ylmethyl)-1-benzofuran-5-yl]thiophene-2-sulfonamide?
The IUPAC name of N-[7-(1,4-diazepan-1-ylmethyl)-1-benzofuran-5-yl]thiophene-2-sulfonamide (CID 66893887) is N-[7-(1,4-diazepan-1-ylmethyl)-1-benzofuran-5-yl]thiophene-2-sulfonamide.
What is the SMILES notation for N-[7-(1,4-diazepan-1-ylmethyl)-1-benzofuran-5-yl]thiophene-2-sulfonamide?
The canonical SMILES for N-[7-(1,4-diazepan-1-ylmethyl)-1-benzofuran-5-yl]thiophene-2-sulfonamide is O=S(=O)(Nc1cc(CN2CCCNCC2)c2occc2c1)c1cccs1.
What is the InChIKey of N-[7-(1,4-diazepan-1-ylmethyl)-1-benzofuran-5-yl]thiophene-2-sulfonamide?
The InChIKey is VDEMSVAGCXKBIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3S2/c22-26(23,17-3-1-10-25-17)20-16-11-14-4-9-24-18(14)15(12-16)13-21-7-2-5-19-6-8-21/h1,3-4,9-12,19-20H,2,5-8,13H2.
What are the key properties of N-[7-(1,4-diazepan-1-ylmethyl)-1-benzofuran-5-yl]thiophene-2-sulfonamide?
N-[7-(1,4-diazepan-1-ylmethyl)-1-benzofuran-5-yl]thiophene-2-sulfonamide has a molecular weight of 391.52 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-(1,4-diazepan-1-ylmethyl)-1-benzofuran-5-yl]thiophene-2-sulfonamide is sourced from PubChem (CID 66893887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).