[5-[4-[2-(1,4-diazepan-1-yl)ethylsulfonyl]phenyl]sulfonylthiophen-2-yl]methanamine

C18H25N3O4S3 — CID 130358400

IUPAC[5-[4-[2-(1,4-diazepan-1-yl)ethylsulfonyl]phenyl]sulfonylthiophen-2-yl]methanamine
SMILESNCc1ccc(S(=O)(=O)c2ccc(S(=O)(=O)CCN3CCCNCC3)cc2)s1
InChIInChI=1S/C18H25N3O4S3/c19-14-15-2-7-18(26-15)28(24,25)17-5-3-16(4-6-17)27(22,23)13-12-21-10-1-8-20-9-11-21/h2-7,20H,1,8-14,19H2
InChIKeyJVNMLAGLZHGLNG-UHFFFAOYSA-N
MW443.62 g/mol
LogP1.11
Rot. Bonds7

About [5-[4-[2-(1,4-diazepan-1-yl)ethylsulfonyl]phenyl]sulfonylthiophen-2-yl]methanamine

[5-[4-[2-(1,4-diazepan-1-yl)ethylsulfonyl]phenyl]sulfonylthiophen-2-yl]methanamine (PubChem CID 130358400) has the molecular formula C18H25N3O4S3 and a molecular weight of 443.62 g/mol. Its IUPAC name is [5-[4-[2-(1,4-diazepan-1-yl)ethylsulfonyl]phenyl]sulfonylthiophen-2-yl]methanamine.

Molecular Properties

Compound Name[5-[4-[2-(1,4-diazepan-1-yl)ethylsulfonyl]phenyl]sulfonylthiophen-2-yl]methanamine
PubChem CID130358400
Molecular FormulaC18H25N3O4S3
Molecular Weight443.62 g/mol
Exact Mass443.10
IUPAC Name[5-[4-[2-(1,4-diazepan-1-yl)ethylsulfonyl]phenyl]sulfonylthiophen-2-yl]methanamine
SMILESNCc1ccc(S(=O)(=O)c2ccc(S(=O)(=O)CCN3CCCNCC3)cc2)s1
InChIInChI=1S/C18H25N3O4S3/c19-14-15-2-7-18(26-15)28(24,25)17-5-3-16(4-6-17)27(22,23)13-12-21-10-1-8-20-9-11-21/h2-7,20H,1,8-14,19H2
InChIKeyJVNMLAGLZHGLNG-UHFFFAOYSA-N
XLogP1.11
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.62
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[5-[4-(2-Pyrrolidin-1-ylethylsulfonyl)phenyl]sulfonylthiophen-2-yl]methanamine;dihydrochloride
CID 130345068
[5-[(4-Methylsulfonyl-1,4-diazepan-1-yl)sulfonyl]thiophen-2-yl]methanamine
CID 155517450
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
[5-[4-(3-Pyrrolidin-1-ylpropylsulfonyl)phenyl]sulfonylthiophen-2-yl]methanamine;dihydrochloride
CID 130344929
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 27
CID 130358253
US10807974, Example 17
CID 130358510
[5-[4-[2-(1,4-Diazepan-1-yl)ethylsulfonyl]phenyl]sulfonylthiophen-2-yl]methanamine;trihydrochloride
CID 141671496

Frequently Asked Questions

What is the IUPAC name of [5-[4-[2-(1,4-diazepan-1-yl)ethylsulfonyl]phenyl]sulfonylthiophen-2-yl]methanamine?
The IUPAC name of [5-[4-[2-(1,4-diazepan-1-yl)ethylsulfonyl]phenyl]sulfonylthiophen-2-yl]methanamine (CID 130358400) is [5-[4-[2-(1,4-diazepan-1-yl)ethylsulfonyl]phenyl]sulfonylthiophen-2-yl]methanamine.
What is the SMILES notation for [5-[4-[2-(1,4-diazepan-1-yl)ethylsulfonyl]phenyl]sulfonylthiophen-2-yl]methanamine?
The canonical SMILES for [5-[4-[2-(1,4-diazepan-1-yl)ethylsulfonyl]phenyl]sulfonylthiophen-2-yl]methanamine is NCc1ccc(S(=O)(=O)c2ccc(S(=O)(=O)CCN3CCCNCC3)cc2)s1.
What is the InChIKey of [5-[4-[2-(1,4-diazepan-1-yl)ethylsulfonyl]phenyl]sulfonylthiophen-2-yl]methanamine?
The InChIKey is JVNMLAGLZHGLNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O4S3/c19-14-15-2-7-18(26-15)28(24,25)17-5-3-16(4-6-17)27(22,23)13-12-21-10-1-8-20-9-11-21/h2-7,20H,1,8-14,19H2.
What are the key properties of [5-[4-[2-(1,4-diazepan-1-yl)ethylsulfonyl]phenyl]sulfonylthiophen-2-yl]methanamine?
[5-[4-[2-(1,4-diazepan-1-yl)ethylsulfonyl]phenyl]sulfonylthiophen-2-yl]methanamine has a molecular weight of 443.62 g/mol, XLogP of 1.11, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-[2-(1,4-diazepan-1-yl)ethylsulfonyl]phenyl]sulfonylthiophen-2-yl]methanamine is sourced from PubChem (CID 130358400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).