3-[4-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylpropan-1-ol;hydrochloride

C14H18ClNO5S3 — CID 130345033

IUPAC3-[4-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylpropan-1-ol;hydrochloride
SMILESCl.NCc1ccc(S(=O)(=O)c2ccc(S(=O)(=O)CCCO)cc2)s1
InChIInChI=1S/C14H17NO5S3.ClH/c15-10-11-2-7-14(21-11)23(19,20)13-5-3-12(4-6-13)22(17,18)9-1-8-16;/h2-7,16H,1,8-10,15H2;1H
InChIKeyMUAKDVLZFXOGTQ-UHFFFAOYSA-N
MW411.95 g/mol
LogP1.62
Rot. Bonds7

About 3-[4-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylpropan-1-ol;hydrochloride

3-[4-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylpropan-1-ol;hydrochloride (PubChem CID 130345033) has the molecular formula C14H18ClNO5S3 and a molecular weight of 411.95 g/mol. Its IUPAC name is 3-[4-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylpropan-1-ol;hydrochloride.

Molecular Properties

Compound Name3-[4-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylpropan-1-ol;hydrochloride
PubChem CID130345033
Molecular FormulaC14H18ClNO5S3
Molecular Weight411.95 g/mol
Exact Mass411.00
IUPAC Name3-[4-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylpropan-1-ol;hydrochloride
SMILESCl.NCc1ccc(S(=O)(=O)c2ccc(S(=O)(=O)CCCO)cc2)s1
InChIInChI=1S/C14H17NO5S3.ClH/c15-10-11-2-7-14(21-11)23(19,20)13-5-3-12(4-6-13)22(17,18)9-1-8-16;/h2-7,16H,1,8-10,15H2;1H
InChIKeyMUAKDVLZFXOGTQ-UHFFFAOYSA-N
XLogP1.62
TPSA114.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.95
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylpropan-1-ol;hydrochloride?
The IUPAC name of 3-[4-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylpropan-1-ol;hydrochloride (CID 130345033) is 3-[4-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylpropan-1-ol;hydrochloride.
What is the SMILES notation for 3-[4-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylpropan-1-ol;hydrochloride?
The canonical SMILES for 3-[4-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylpropan-1-ol;hydrochloride is Cl.NCc1ccc(S(=O)(=O)c2ccc(S(=O)(=O)CCCO)cc2)s1.
What is the InChIKey of 3-[4-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylpropan-1-ol;hydrochloride?
The InChIKey is MUAKDVLZFXOGTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5S3.ClH/c15-10-11-2-7-14(21-11)23(19,20)13-5-3-12(4-6-13)22(17,18)9-1-8-16;/h2-7,16H,1,8-10,15H2;1H.
What are the key properties of 3-[4-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylpropan-1-ol;hydrochloride?
3-[4-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylpropan-1-ol;hydrochloride has a molecular weight of 411.95 g/mol, XLogP of 1.62, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylpropan-1-ol;hydrochloride is sourced from PubChem (CID 130345033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).