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

C14H17NO5S3 — CID 130345034

IUPAC3-[4-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylpropan-1-ol
SMILESNCc1ccc(S(=O)(=O)c2ccc(S(=O)(=O)CCCO)cc2)s1
InChIInChI=1S/C14H17NO5S3/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
InChIKeyXFLLCXYGTGWHGM-UHFFFAOYSA-N
MW375.49 g/mol
LogP1.20
Rot. Bonds7

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

3-[4-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylpropan-1-ol (PubChem CID 130345034) has the molecular formula C14H17NO5S3 and a molecular weight of 375.49 g/mol. Its IUPAC name is 3-[4-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylpropan-1-ol.

Molecular Properties

Compound Name3-[4-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylpropan-1-ol
PubChem CID130345034
Molecular FormulaC14H17NO5S3
Molecular Weight375.49 g/mol
Exact Mass375.03
IUPAC Name3-[4-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylpropan-1-ol
SMILESNCc1ccc(S(=O)(=O)c2ccc(S(=O)(=O)CCCO)cc2)s1
InChIInChI=1S/C14H17NO5S3/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
InChIKeyXFLLCXYGTGWHGM-UHFFFAOYSA-N
XLogP1.20
TPSA114.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 51.20
H-Bond Donors ≤ 52
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
2-[4-[5-(Aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylethanol;hydrochloride
CID 141720473
Benzenesulfonamide, N-(2-thienylmethyl)-
CID 2820601
US10807974, Example 3
CID 130345075
[5-[4-(2-Methoxyethylsulfonyl)phenyl]sulfonylthiophen-2-yl]methanamine;hydrochloride
CID 130345082
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 3-[4-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylpropan-1-ol?
The IUPAC name of 3-[4-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylpropan-1-ol (CID 130345034) is 3-[4-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylpropan-1-ol.
What is the SMILES notation for 3-[4-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylpropan-1-ol?
The canonical SMILES for 3-[4-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylpropan-1-ol is 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?
The InChIKey is XFLLCXYGTGWHGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5S3/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.
What are the key properties of 3-[4-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylpropan-1-ol?
3-[4-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylpropan-1-ol has a molecular weight of 375.49 g/mol, XLogP of 1.20, 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 is sourced from PubChem (CID 130345034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).