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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Related Compounds

1-[[5-(2-methoxy-5-methylphenyl)sulfonyl-1-benzofuran-7-yl]methyl]-1,4-diazepane
CID 66893572
N-(3-piperazin-1-ylphenyl)thiophene-2-sulfonamide
CID 102430110
2-methoxy-5-methyl-N-[7-[(3-methylpiperazin-1-yl)methyl]-1-benzofuran-5-yl]benzenesulfonamide
CID 66893588
N-[3-(morpholin-4-ylmethyl)phenyl]thiophene-2-sulfonamide
CID 51698921
4-bromo-N-(7-piperazin-1-yl-1-benzofuran-5-yl)benzenesulfonamide;hydrochloride
CID 141059713
5-(1,4-diazepan-1-ylmethyl)-3-thiophen-2-yl-1,2,4-oxadiazole
CID 43162484
N-[4-(3-pyrrolidin-1-ylpropyl)phenyl]thiophene-2-sulfonamide
CID 110314426
1-thiophen-2-ylsulfonylpiperazine
CID 3865892
N-[4-(2-oxoimidazolidin-1-yl)phenyl]thiophene-2-sulfonamide
CID 60707214
1-(thiophen-2-ylmethyl)piperazine
CID 566208
N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]thiophene-2-sulfonamide
CID 94136143
N-(1,3-benzodioxol-5-yl)thiophene-2-sulfonamide
CID 651313

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).