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

C20H29Cl2N3O5S3 — CID 130344885

IUPAC1-[4-[2-[4-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylethyl]-1,4-diazepan-1-yl]ethanone;dihydrochloride
SMILESCC(=O)N1CCCN(CCS(=O)(=O)c2ccc(S(=O)(=O)c3ccc(CN)s3)cc2)CC1.Cl.Cl
InChIInChI=1S/C20H27N3O5S3.2ClH/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;2*1H
InChIKeyVBHDIEWKNDYSOE-UHFFFAOYSA-N
MW558.58 g/mol
LogP2.21
Rot. Bonds7

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

1-[4-[2-[4-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylethyl]-1,4-diazepan-1-yl]ethanone;dihydrochloride (PubChem CID 130344885) has the molecular formula C20H29Cl2N3O5S3 and a molecular weight of 558.58 g/mol. Its IUPAC name is 1-[4-[2-[4-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylethyl]-1,4-diazepan-1-yl]ethanone;dihydrochloride.

Molecular Properties

Compound Name1-[4-[2-[4-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylethyl]-1,4-diazepan-1-yl]ethanone;dihydrochloride
PubChem CID130344885
Molecular FormulaC20H29Cl2N3O5S3
Molecular Weight558.58 g/mol
Exact Mass557.06
IUPAC Name1-[4-[2-[4-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylethyl]-1,4-diazepan-1-yl]ethanone;dihydrochloride
SMILESCC(=O)N1CCCN(CCS(=O)(=O)c2ccc(S(=O)(=O)c3ccc(CN)s3)cc2)CC1.Cl.Cl
InChIInChI=1S/C20H27N3O5S3.2ClH/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;2*1H
InChIKeyVBHDIEWKNDYSOE-UHFFFAOYSA-N
XLogP2.21
TPSA117.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.58
LogP ≤ 52.21
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;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[5-[4-(2-Pyrrolidin-1-ylethylsulfonyl)phenyl]sulfonylthiophen-2-yl]methanamine;dihydrochloride
CID 130345068
N-[2-[4-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylethyl]acetamide;hydrochloride
CID 138618957
US10807974, Example 38
CID 130344886
[5-[4-(3-Pyrrolidin-1-ylpropylsulfonyl)phenyl]sulfonylthiophen-2-yl]methanamine;dihydrochloride
CID 130344929
[5-[4-[2-(4-Methylsulfonylpiperazin-1-yl)ethylsulfonyl]phenyl]sulfonylthiophen-2-yl]methanamine;dihydrochloride
CID 130345118
US10807974, Example 31
CID 130358176
US10807974, Example 35
CID 130358400
[5-[4-[2-(1,4-Diazepan-1-yl)ethylsulfonyl]phenyl]sulfonylthiophen-2-yl]methanamine;trihydrochloride
CID 141671496
2-[4-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonyl-N,N-dimethylethanamine;dihydrochloride
CID 141720504
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

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;dihydrochloride?
The IUPAC name of 1-[4-[2-[4-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylethyl]-1,4-diazepan-1-yl]ethanone;dihydrochloride (CID 130344885) is 1-[4-[2-[4-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylethyl]-1,4-diazepan-1-yl]ethanone;dihydrochloride.
What is the SMILES notation for 1-[4-[2-[4-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylethyl]-1,4-diazepan-1-yl]ethanone;dihydrochloride?
The canonical SMILES for 1-[4-[2-[4-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylethyl]-1,4-diazepan-1-yl]ethanone;dihydrochloride is CC(=O)N1CCCN(CCS(=O)(=O)c2ccc(S(=O)(=O)c3ccc(CN)s3)cc2)CC1.Cl.Cl.
What is the InChIKey of 1-[4-[2-[4-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylethyl]-1,4-diazepan-1-yl]ethanone;dihydrochloride?
The InChIKey is VBHDIEWKNDYSOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O5S3.2ClH/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;2*1H.
What are the key properties of 1-[4-[2-[4-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylethyl]-1,4-diazepan-1-yl]ethanone;dihydrochloride?
1-[4-[2-[4-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylethyl]-1,4-diazepan-1-yl]ethanone;dihydrochloride has a molecular weight of 558.58 g/mol, XLogP of 2.21, 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;dihydrochloride is sourced from PubChem (CID 130344885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).