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

C18H24N2O4S3 — CID 130344930

IUPAC[5-[4-(3-pyrrolidin-1-ylpropylsulfonyl)phenyl]sulfonylthiophen-2-yl]methanamine
SMILESNCc1ccc(S(=O)(=O)c2ccc(S(=O)(=O)CCCN3CCCC3)cc2)s1
InChIInChI=1S/C18H24N2O4S3/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
InChIKeyKMLOOBMVYVMBEN-UHFFFAOYSA-N
MW428.60 g/mol
LogP2.30
Rot. Bonds8

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

[5-[4-(3-pyrrolidin-1-ylpropylsulfonyl)phenyl]sulfonylthiophen-2-yl]methanamine (PubChem CID 130344930) has the molecular formula C18H24N2O4S3 and a molecular weight of 428.60 g/mol. Its IUPAC name is [5-[4-(3-pyrrolidin-1-ylpropylsulfonyl)phenyl]sulfonylthiophen-2-yl]methanamine.

Molecular Properties

Compound Name[5-[4-(3-pyrrolidin-1-ylpropylsulfonyl)phenyl]sulfonylthiophen-2-yl]methanamine
PubChem CID130344930
Molecular FormulaC18H24N2O4S3
Molecular Weight428.60 g/mol
Exact Mass428.09
IUPAC Name[5-[4-(3-pyrrolidin-1-ylpropylsulfonyl)phenyl]sulfonylthiophen-2-yl]methanamine
SMILESNCc1ccc(S(=O)(=O)c2ccc(S(=O)(=O)CCCN3CCCC3)cc2)s1
InChIInChI=1S/C18H24N2O4S3/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
InChIKeyKMLOOBMVYVMBEN-UHFFFAOYSA-N
XLogP2.30
TPSA97.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.60
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [5-[4-(3-pyrrolidin-1-ylpropylsulfonyl)phenyl]sulfonylthiophen-2-yl]methanamine 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
US10807974, Example 3
CID 130345075
US10807974, Example 25
CID 130345107
[5-[4-(3-Azidopropylsulfonyl)phenyl]sulfonylthiophen-2-yl]methanamine;hydrochloride
CID 130344801
US10807974, Example 40
CID 130344802
[5-[4-(3-Pyrrolidin-1-ylpropylsulfonyl)phenyl]sulfonylthiophen-2-yl]methanamine;dihydrochloride
CID 130344929
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

Frequently Asked Questions

What is the IUPAC name of [5-[4-(3-pyrrolidin-1-ylpropylsulfonyl)phenyl]sulfonylthiophen-2-yl]methanamine?
The IUPAC name of [5-[4-(3-pyrrolidin-1-ylpropylsulfonyl)phenyl]sulfonylthiophen-2-yl]methanamine (CID 130344930) is [5-[4-(3-pyrrolidin-1-ylpropylsulfonyl)phenyl]sulfonylthiophen-2-yl]methanamine.
What is the SMILES notation for [5-[4-(3-pyrrolidin-1-ylpropylsulfonyl)phenyl]sulfonylthiophen-2-yl]methanamine?
The canonical SMILES for [5-[4-(3-pyrrolidin-1-ylpropylsulfonyl)phenyl]sulfonylthiophen-2-yl]methanamine is 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?
The InChIKey is KMLOOBMVYVMBEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O4S3/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.
What are the key properties of [5-[4-(3-pyrrolidin-1-ylpropylsulfonyl)phenyl]sulfonylthiophen-2-yl]methanamine?
[5-[4-(3-pyrrolidin-1-ylpropylsulfonyl)phenyl]sulfonylthiophen-2-yl]methanamine has a molecular weight of 428.60 g/mol, XLogP of 2.30, 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 is sourced from PubChem (CID 130344930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).