[5-[4-(2-methoxyethylsulfonyl)phenyl]sulfonylthiophen-2-yl]methanamine;hydrochloride

C14H18ClNO5S3 — CID 130345082

IUPAC[5-[4-(2-methoxyethylsulfonyl)phenyl]sulfonylthiophen-2-yl]methanamine;hydrochloride
SMILESCOCCS(=O)(=O)c1ccc(S(=O)(=O)c2ccc(CN)s2)cc1.Cl
InChIInChI=1S/C14H17NO5S3.ClH/c1-20-8-9-22(16,17)12-3-5-13(6-4-12)23(18,19)14-7-2-11(10-15)21-14;/h2-7H,8-10,15H2,1H3;1H
InChIKeyKRKPUSCCAUYOTF-UHFFFAOYSA-N
MW411.95 g/mol
LogP1.88
Rot. Bonds7

About [5-[4-(2-methoxyethylsulfonyl)phenyl]sulfonylthiophen-2-yl]methanamine;hydrochloride

[5-[4-(2-methoxyethylsulfonyl)phenyl]sulfonylthiophen-2-yl]methanamine;hydrochloride (PubChem CID 130345082) has the molecular formula C14H18ClNO5S3 and a molecular weight of 411.95 g/mol. Its IUPAC name is [5-[4-(2-methoxyethylsulfonyl)phenyl]sulfonylthiophen-2-yl]methanamine;hydrochloride.

Molecular Properties

Compound Name[5-[4-(2-methoxyethylsulfonyl)phenyl]sulfonylthiophen-2-yl]methanamine;hydrochloride
PubChem CID130345082
Molecular FormulaC14H18ClNO5S3
Molecular Weight411.95 g/mol
Exact Mass411.00
IUPAC Name[5-[4-(2-methoxyethylsulfonyl)phenyl]sulfonylthiophen-2-yl]methanamine;hydrochloride
SMILESCOCCS(=O)(=O)c1ccc(S(=O)(=O)c2ccc(CN)s2)cc1.Cl
InChIInChI=1S/C14H17NO5S3.ClH/c1-20-8-9-22(16,17)12-3-5-13(6-4-12)23(18,19)14-7-2-11(10-15)21-14;/h2-7H,8-10,15H2,1H3;1H
InChIKeyKRKPUSCCAUYOTF-UHFFFAOYSA-N
XLogP1.88
TPSA103.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.95
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

US10807974, Example 9
CID 130344870
3-[4-[5-(Aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylpropan-1-ol;hydrochloride
CID 130345033
US10807974, Example 5
CID 130358172
N-[2-[4-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylethyl]acetamide;hydrochloride
CID 138618957
2-[4-[5-(Aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylethanol;hydrochloride
CID 141720473
Benzenesulfonamide, N-(2-thienylmethyl)-
CID 2820601
US10807974, Example 3
CID 130345075
US10807974, Example 25
CID 130345107
US10807974, Example 18
CID 130358016
US10807974, Example 10
CID 130358395
[5-[4-(3-Azidopropylsulfonyl)phenyl]sulfonylthiophen-2-yl]methanamine;hydrochloride
CID 130344801
US10807974, Example 40
CID 130344802

Frequently Asked Questions

What is the IUPAC name of [5-[4-(2-methoxyethylsulfonyl)phenyl]sulfonylthiophen-2-yl]methanamine;hydrochloride?
The IUPAC name of [5-[4-(2-methoxyethylsulfonyl)phenyl]sulfonylthiophen-2-yl]methanamine;hydrochloride (CID 130345082) is [5-[4-(2-methoxyethylsulfonyl)phenyl]sulfonylthiophen-2-yl]methanamine;hydrochloride.
What is the SMILES notation for [5-[4-(2-methoxyethylsulfonyl)phenyl]sulfonylthiophen-2-yl]methanamine;hydrochloride?
The canonical SMILES for [5-[4-(2-methoxyethylsulfonyl)phenyl]sulfonylthiophen-2-yl]methanamine;hydrochloride is COCCS(=O)(=O)c1ccc(S(=O)(=O)c2ccc(CN)s2)cc1.Cl.
What is the InChIKey of [5-[4-(2-methoxyethylsulfonyl)phenyl]sulfonylthiophen-2-yl]methanamine;hydrochloride?
The InChIKey is KRKPUSCCAUYOTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5S3.ClH/c1-20-8-9-22(16,17)12-3-5-13(6-4-12)23(18,19)14-7-2-11(10-15)21-14;/h2-7H,8-10,15H2,1H3;1H.
What are the key properties of [5-[4-(2-methoxyethylsulfonyl)phenyl]sulfonylthiophen-2-yl]methanamine;hydrochloride?
[5-[4-(2-methoxyethylsulfonyl)phenyl]sulfonylthiophen-2-yl]methanamine;hydrochloride has a molecular weight of 411.95 g/mol, XLogP of 1.88, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-(2-methoxyethylsulfonyl)phenyl]sulfonylthiophen-2-yl]methanamine;hydrochloride is sourced from PubChem (CID 130345082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).