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

C21H32Cl2N4O5S3 — CID 138618906

IUPAC4-[2-[4-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylethyl]-N-ethyl-1,4-diazepane-1-carboxamide;dihydrochloride
SMILESCCNC(=O)N1CCCN(CCS(=O)(=O)c2ccc(S(=O)(=O)c3ccc(CN)s3)cc2)CC1.Cl.Cl
InChIInChI=1S/C21H30N4O5S3.2ClH/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);2*1H
InChIKeyFXTDBMWYJDAJCR-UHFFFAOYSA-N
MW587.62 g/mol
LogP2.39
Rot. Bonds8

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

4-[2-[4-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylethyl]-N-ethyl-1,4-diazepane-1-carboxamide;dihydrochloride (PubChem CID 138618906) has the molecular formula C21H32Cl2N4O5S3 and a molecular weight of 587.62 g/mol. Its IUPAC name is 4-[2-[4-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylethyl]-N-ethyl-1,4-diazepane-1-carboxamide;dihydrochloride.

Molecular Properties

Compound Name4-[2-[4-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylethyl]-N-ethyl-1,4-diazepane-1-carboxamide;dihydrochloride
PubChem CID138618906
Molecular FormulaC21H32Cl2N4O5S3
Molecular Weight587.62 g/mol
Exact Mass586.09
IUPAC Name4-[2-[4-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylethyl]-N-ethyl-1,4-diazepane-1-carboxamide;dihydrochloride
SMILESCCNC(=O)N1CCCN(CCS(=O)(=O)c2ccc(S(=O)(=O)c3ccc(CN)s3)cc2)CC1.Cl.Cl
InChIInChI=1S/C21H30N4O5S3.2ClH/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);2*1H
InChIKeyFXTDBMWYJDAJCR-UHFFFAOYSA-N
XLogP2.39
TPSA129.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.62
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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 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
US10807974, Example 37
CID 130358260
4-(4-fluorophenyl)sulfonyl-N-(2-thiophen-2-ylethyl)-1,4-diazepane-1-carboxamide
CID 33796857
N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carboxamide
CID 112803463
[5-[4-[2-(1,4-Diazepan-1-yl)ethylsulfonyl]phenyl]sulfonylthiophen-2-yl]methylcarbamic acid
CID 130344965
tert-butyl N-[[5-[4-[2-(1,4-diazepan-1-yl)ethylsulfonyl]phenyl]sulfonylthiophen-2-yl]methyl]carbamate
CID 130358178
[5-[4-[2-(1,4-Diazepan-1-yl)ethylsulfanyl]phenyl]sulfinylthiophen-2-yl]methanamine
CID 130358401
4-[2-[4-[5-(aminomethyl)thiophen-2-yl]sulfinylphenyl]sulfanylethyl]-N-ethyl-1,4-diazepane-1-carboxamide
CID 145352708

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;dihydrochloride?
The IUPAC name of 4-[2-[4-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylethyl]-N-ethyl-1,4-diazepane-1-carboxamide;dihydrochloride (CID 138618906) is 4-[2-[4-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylethyl]-N-ethyl-1,4-diazepane-1-carboxamide;dihydrochloride.
What is the SMILES notation for 4-[2-[4-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylethyl]-N-ethyl-1,4-diazepane-1-carboxamide;dihydrochloride?
The canonical SMILES for 4-[2-[4-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylethyl]-N-ethyl-1,4-diazepane-1-carboxamide;dihydrochloride is CCNC(=O)N1CCCN(CCS(=O)(=O)c2ccc(S(=O)(=O)c3ccc(CN)s3)cc2)CC1.Cl.Cl.
What is the InChIKey of 4-[2-[4-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylethyl]-N-ethyl-1,4-diazepane-1-carboxamide;dihydrochloride?
The InChIKey is FXTDBMWYJDAJCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O5S3.2ClH/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);2*1H.
What are the key properties of 4-[2-[4-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylethyl]-N-ethyl-1,4-diazepane-1-carboxamide;dihydrochloride?
4-[2-[4-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylethyl]-N-ethyl-1,4-diazepane-1-carboxamide;dihydrochloride has a molecular weight of 587.62 g/mol, XLogP of 2.39, 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;dihydrochloride is sourced from PubChem (CID 138618906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).