1-[4-[2-[4-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylethyl]-1,4-diazepan-1-yl]ethanone

C20H27N3O5S3 — CID 130344886

IUPAC1-[4-[2-[4-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylethyl]-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(CCS(=O)(=O)c2ccc(S(=O)(=O)c3ccc(CN)s3)cc2)CC1
InChIInChI=1S/C20H27N3O5S3/c1-16(24)23-10-2-9-22(11-12-23)13-14-30(25,26)18-4-6-19(7-5-18)31(27,28)20-8-3-17(15-21)29-20/h3-8H,2,9-15,21H2,1H3
InChIKeyLFCHEFVCYGPKES-UHFFFAOYSA-N
MW485.65 g/mol
LogP1.37
Rot. Bonds7

About 1-[4-[2-[4-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylethyl]-1,4-diazepan-1-yl]ethanone

1-[4-[2-[4-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylethyl]-1,4-diazepan-1-yl]ethanone (PubChem CID 130344886) has the molecular formula C20H27N3O5S3 and a molecular weight of 485.65 g/mol. Its IUPAC name is 1-[4-[2-[4-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylethyl]-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[2-[4-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylethyl]-1,4-diazepan-1-yl]ethanone
PubChem CID130344886
Molecular FormulaC20H27N3O5S3
Molecular Weight485.65 g/mol
Exact Mass485.11
IUPAC Name1-[4-[2-[4-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylethyl]-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(CCS(=O)(=O)c2ccc(S(=O)(=O)c3ccc(CN)s3)cc2)CC1
InChIInChI=1S/C20H27N3O5S3/c1-16(24)23-10-2-9-22(11-12-23)13-14-30(25,26)18-4-6-19(7-5-18)31(27,28)20-8-3-17(15-21)29-20/h3-8H,2,9-15,21H2,1H3
InChIKeyLFCHEFVCYGPKES-UHFFFAOYSA-N
XLogP1.37
TPSA117.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.65
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[4-[2-[4-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylethyl]-1,4-diazepan-1-yl]ethanone with MolForge

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Related Compounds

N-[2-[4-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylethyl]acetamide;hydrochloride
CID 138618957
1-[4-[2-[4-[5-(Aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylethyl]-1,4-diazepan-1-yl]ethanone;dihydrochloride
CID 130344885
US10807974, Example 34
CID 130345119
US10807974, Example 31
CID 130358176
US10807974, Example 35
CID 130358400
US10807974, Example 17
CID 130358510
[5-[4-[2-(1,4-Diazepan-1-yl)ethylsulfonyl]phenyl]sulfonylthiophen-2-yl]methanamine;trihydrochloride
CID 141671496
2-Benzenesulfonylamino-N-(tert-butylcarbamoyl-methyl)-N-thiophen-2-ylmethyl-acetamide
CID 3206812
US10807974, Example 37
CID 130358260
4-[2-[4-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylethyl]-N-ethyl-1,4-diazepane-1-carboxamide;dihydrochloride
CID 138618906
2-[(E)-2-phenylethenyl]sulfonyl-1-[4-(thiophen-3-ylmethyl)-1,4-diazepan-1-yl]ethanone
CID 5935645
N1-(3-(dimethylamino)propyl)-N2-(2-((4-fluorophenyl)sulfonyl)-2-(thiophen-2-yl)ethyl)oxalamide
CID 18574191

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[4-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylethyl]-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[4-[2-[4-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylethyl]-1,4-diazepan-1-yl]ethanone (CID 130344886) is 1-[4-[2-[4-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylethyl]-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[4-[2-[4-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylethyl]-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[4-[2-[4-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylethyl]-1,4-diazepan-1-yl]ethanone is CC(=O)N1CCCN(CCS(=O)(=O)c2ccc(S(=O)(=O)c3ccc(CN)s3)cc2)CC1.
What is the InChIKey of 1-[4-[2-[4-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylethyl]-1,4-diazepan-1-yl]ethanone?
The InChIKey is LFCHEFVCYGPKES-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O5S3/c1-16(24)23-10-2-9-22(11-12-23)13-14-30(25,26)18-4-6-19(7-5-18)31(27,28)20-8-3-17(15-21)29-20/h3-8H,2,9-15,21H2,1H3.
What are the key properties of 1-[4-[2-[4-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylethyl]-1,4-diazepan-1-yl]ethanone?
1-[4-[2-[4-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylethyl]-1,4-diazepan-1-yl]ethanone has a molecular weight of 485.65 g/mol, XLogP of 1.37, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[4-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylethyl]-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 130344886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).