[5-[4-(3-pyrrolidin-1-ylpropylsulfonyl)phenyl]sulfonylthiophen-2-yl]methanamine;dihydrochloride

C18H26Cl2N2O4S3 — CID 130344929

IUPAC[5-[4-(3-pyrrolidin-1-ylpropylsulfonyl)phenyl]sulfonylthiophen-2-yl]methanamine;dihydrochloride
SMILESCl.Cl.NCc1ccc(S(=O)(=O)c2ccc(S(=O)(=O)CCCN3CCCC3)cc2)s1
InChIInChI=1S/C18H24N2O4S3.2ClH/c19-14-15-4-9-18(25-15)27(23,24)17-7-5-16(6-8-17)26(21,22)13-3-12-20-10-1-2-11-20;;/h4-9H,1-3,10-14,19H2;2*1H
InChIKeyKRMGSUHFVDAMSK-UHFFFAOYSA-N
MW501.52 g/mol
LogP3.14
Rot. Bonds8

About [5-[4-(3-pyrrolidin-1-ylpropylsulfonyl)phenyl]sulfonylthiophen-2-yl]methanamine;dihydrochloride

[5-[4-(3-pyrrolidin-1-ylpropylsulfonyl)phenyl]sulfonylthiophen-2-yl]methanamine;dihydrochloride (PubChem CID 130344929) has the molecular formula C18H26Cl2N2O4S3 and a molecular weight of 501.52 g/mol. Its IUPAC name is [5-[4-(3-pyrrolidin-1-ylpropylsulfonyl)phenyl]sulfonylthiophen-2-yl]methanamine;dihydrochloride.

Molecular Properties

Compound Name[5-[4-(3-pyrrolidin-1-ylpropylsulfonyl)phenyl]sulfonylthiophen-2-yl]methanamine;dihydrochloride
PubChem CID130344929
Molecular FormulaC18H26Cl2N2O4S3
Molecular Weight501.52 g/mol
Exact Mass500.04
IUPAC Name[5-[4-(3-pyrrolidin-1-ylpropylsulfonyl)phenyl]sulfonylthiophen-2-yl]methanamine;dihydrochloride
SMILESCl.Cl.NCc1ccc(S(=O)(=O)c2ccc(S(=O)(=O)CCCN3CCCC3)cc2)s1
InChIInChI=1S/C18H24N2O4S3.2ClH/c19-14-15-4-9-18(25-15)27(23,24)17-7-5-16(6-8-17)26(21,22)13-3-12-20-10-1-2-11-20;;/h4-9H,1-3,10-14,19H2;2*1H
InChIKeyKRMGSUHFVDAMSK-UHFFFAOYSA-N
XLogP3.14
TPSA97.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.52
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [5-[4-(3-pyrrolidin-1-ylpropylsulfonyl)phenyl]sulfonylthiophen-2-yl]methanamine;dihydrochloride with MolForge

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Related Compounds

US10807974, Example 14
CID 130344852
US10807974, Example 15
CID 130344869
[5-[4-(2-Pyrrolidin-1-ylethylsulfonyl)phenyl]sulfonylthiophen-2-yl]methanamine;dihydrochloride
CID 130345068
US10807974, Example 5
CID 130358172
[5-[4-(3-Azidopropylsulfonyl)phenyl]sulfonylthiophen-2-yl]methanamine;hydrochloride
CID 130344801
US10807974, Example 40
CID 130344802
1-[4-[2-[4-[5-(Aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylethyl]-1,4-diazepan-1-yl]ethanone;dihydrochloride
CID 130344885
US10807974, Example 41
CID 130344930
US10807974, Example 26
CID 130345069
[5-[4-[2-(4-Methylsulfonylpiperazin-1-yl)ethylsulfonyl]phenyl]sulfonylthiophen-2-yl]methanamine;dihydrochloride
CID 130345118
US10807974, Example 34
CID 130345119
US10807974, Example 12
CID 130358029

Frequently Asked Questions

What is the IUPAC name of [5-[4-(3-pyrrolidin-1-ylpropylsulfonyl)phenyl]sulfonylthiophen-2-yl]methanamine;dihydrochloride?
The IUPAC name of [5-[4-(3-pyrrolidin-1-ylpropylsulfonyl)phenyl]sulfonylthiophen-2-yl]methanamine;dihydrochloride (CID 130344929) is [5-[4-(3-pyrrolidin-1-ylpropylsulfonyl)phenyl]sulfonylthiophen-2-yl]methanamine;dihydrochloride.
What is the SMILES notation for [5-[4-(3-pyrrolidin-1-ylpropylsulfonyl)phenyl]sulfonylthiophen-2-yl]methanamine;dihydrochloride?
The canonical SMILES for [5-[4-(3-pyrrolidin-1-ylpropylsulfonyl)phenyl]sulfonylthiophen-2-yl]methanamine;dihydrochloride is Cl.Cl.NCc1ccc(S(=O)(=O)c2ccc(S(=O)(=O)CCCN3CCCC3)cc2)s1.
What is the InChIKey of [5-[4-(3-pyrrolidin-1-ylpropylsulfonyl)phenyl]sulfonylthiophen-2-yl]methanamine;dihydrochloride?
The InChIKey is KRMGSUHFVDAMSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O4S3.2ClH/c19-14-15-4-9-18(25-15)27(23,24)17-7-5-16(6-8-17)26(21,22)13-3-12-20-10-1-2-11-20;;/h4-9H,1-3,10-14,19H2;2*1H.
What are the key properties of [5-[4-(3-pyrrolidin-1-ylpropylsulfonyl)phenyl]sulfonylthiophen-2-yl]methanamine;dihydrochloride?
[5-[4-(3-pyrrolidin-1-ylpropylsulfonyl)phenyl]sulfonylthiophen-2-yl]methanamine;dihydrochloride has a molecular weight of 501.52 g/mol, XLogP of 3.14, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-(3-pyrrolidin-1-ylpropylsulfonyl)phenyl]sulfonylthiophen-2-yl]methanamine;dihydrochloride is sourced from PubChem (CID 130344929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).