4-[2-[4-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylethyl]-N-ethyl-1,4-diazepane-1-carboxamide

C21H30N4O5S3 — CID 130358260

IUPAC4-[2-[4-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylethyl]-N-ethyl-1,4-diazepane-1-carboxamide
SMILESCCNC(=O)N1CCCN(CCS(=O)(=O)c2ccc(S(=O)(=O)c3ccc(CN)s3)cc2)CC1
InChIInChI=1S/C21H30N4O5S3/c1-2-23-21(26)25-11-3-10-24(12-13-25)14-15-32(27,28)18-5-7-19(8-6-18)33(29,30)20-9-4-17(16-22)31-20/h4-9H,2-3,10-16,22H2,1H3,(H,23,26)
InChIKeyOCOSLHRUVVQGLP-UHFFFAOYSA-N
MW514.70 g/mol
LogP1.55
Rot. Bonds8

About 4-[2-[4-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylethyl]-N-ethyl-1,4-diazepane-1-carboxamide

4-[2-[4-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylethyl]-N-ethyl-1,4-diazepane-1-carboxamide (PubChem CID 130358260) has the molecular formula C21H30N4O5S3 and a molecular weight of 514.70 g/mol. Its IUPAC name is 4-[2-[4-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylethyl]-N-ethyl-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-[2-[4-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylethyl]-N-ethyl-1,4-diazepane-1-carboxamide
PubChem CID130358260
Molecular FormulaC21H30N4O5S3
Molecular Weight514.70 g/mol
Exact Mass514.14
IUPAC Name4-[2-[4-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylethyl]-N-ethyl-1,4-diazepane-1-carboxamide
SMILESCCNC(=O)N1CCCN(CCS(=O)(=O)c2ccc(S(=O)(=O)c3ccc(CN)s3)cc2)CC1
InChIInChI=1S/C21H30N4O5S3/c1-2-23-21(26)25-11-3-10-24(12-13-25)14-15-32(27,28)18-5-7-19(8-6-18)33(29,30)20-9-4-17(16-22)31-20/h4-9H,2-3,10-16,22H2,1H3,(H,23,26)
InChIKeyOCOSLHRUVVQGLP-UHFFFAOYSA-N
XLogP1.55
TPSA129.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.70
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[2-[4-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylethyl]-N-ethyl-1,4-diazepane-1-carboxamide 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 38
CID 130344886
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
4-[5-(aminomethyl)thiophen-2-yl]sulfonyl-N-ethyl-1,4-diazepane-1-carboxamide
CID 155540701
4-[2-[4-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylethyl]-N-ethyl-1,4-diazepane-1-carboxamide;dihydrochloride
CID 138618906
1-(2-(4-(Methylsulfonyl)piperazin-1-yl)ethyl)-3-(thiophen-2-ylmethyl)urea
CID 49677029
3-(phenylsulfonyl)-N-(thiophen-2-ylmethyl)pyrrolidine-1-carboxamide
CID 71805619
5-[(1S)-1-(benzenesulfonyl)ethyl]-4-ethyl-3-(thiophen-2-ylmethyl)-1H-imidazol-2-one
CID 1482667
4-(benzenesulfonyl)-N-[(5-methylthiophen-2-yl)methyl]piperazine-1-carboxamide
CID 60472936

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylethyl]-N-ethyl-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-[2-[4-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylethyl]-N-ethyl-1,4-diazepane-1-carboxamide (CID 130358260) is 4-[2-[4-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylethyl]-N-ethyl-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-[2-[4-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylethyl]-N-ethyl-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-[2-[4-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylethyl]-N-ethyl-1,4-diazepane-1-carboxamide is CCNC(=O)N1CCCN(CCS(=O)(=O)c2ccc(S(=O)(=O)c3ccc(CN)s3)cc2)CC1.
What is the InChIKey of 4-[2-[4-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylethyl]-N-ethyl-1,4-diazepane-1-carboxamide?
The InChIKey is OCOSLHRUVVQGLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O5S3/c1-2-23-21(26)25-11-3-10-24(12-13-25)14-15-32(27,28)18-5-7-19(8-6-18)33(29,30)20-9-4-17(16-22)31-20/h4-9H,2-3,10-16,22H2,1H3,(H,23,26).
What are the key properties of 4-[2-[4-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylethyl]-N-ethyl-1,4-diazepane-1-carboxamide?
4-[2-[4-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylethyl]-N-ethyl-1,4-diazepane-1-carboxamide has a molecular weight of 514.70 g/mol, XLogP of 1.55, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylethyl]-N-ethyl-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 130358260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).