[5-[3-[(2-methylpropan-2-yl)oxy]-5-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine

C16H21NO5S3 — CID 138618947

IUPAC[5-[3-[(2-methylpropan-2-yl)oxy]-5-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine
SMILESCC(C)(C)Oc1cc(S(C)(=O)=O)cc(S(=O)(=O)c2ccc(CN)s2)c1
InChIInChI=1S/C16H21NO5S3/c1-16(2,3)22-11-7-13(24(4,18)19)9-14(8-11)25(20,21)15-6-5-12(10-17)23-15/h5-9H,10,17H2,1-4H3
InChIKeyMAYGEFZADXBJTC-UHFFFAOYSA-N
MW403.55 g/mol
LogP2.62
Rot. Bonds5

About [5-[3-[(2-methylpropan-2-yl)oxy]-5-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine

[5-[3-[(2-methylpropan-2-yl)oxy]-5-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine (PubChem CID 138618947) has the molecular formula C16H21NO5S3 and a molecular weight of 403.55 g/mol. Its IUPAC name is [5-[3-[(2-methylpropan-2-yl)oxy]-5-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine.

Molecular Properties

Compound Name[5-[3-[(2-methylpropan-2-yl)oxy]-5-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine
PubChem CID138618947
Molecular FormulaC16H21NO5S3
Molecular Weight403.55 g/mol
Exact Mass403.06
IUPAC Name[5-[3-[(2-methylpropan-2-yl)oxy]-5-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine
SMILESCC(C)(C)Oc1cc(S(C)(=O)=O)cc(S(=O)(=O)c2ccc(CN)s2)c1
InChIInChI=1S/C16H21NO5S3/c1-16(2,3)22-11-7-13(24(4,18)19)9-14(8-11)25(20,21)15-6-5-12(10-17)23-15/h5-9H,10,17H2,1-4H3
InChIKeyMAYGEFZADXBJTC-UHFFFAOYSA-N
XLogP2.62
TPSA103.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [5-[3-[(2-methylpropan-2-yl)oxy]-5-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine?
The IUPAC name of [5-[3-[(2-methylpropan-2-yl)oxy]-5-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine (CID 138618947) is [5-[3-[(2-methylpropan-2-yl)oxy]-5-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine.
What is the SMILES notation for [5-[3-[(2-methylpropan-2-yl)oxy]-5-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine?
The canonical SMILES for [5-[3-[(2-methylpropan-2-yl)oxy]-5-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine is CC(C)(C)Oc1cc(S(C)(=O)=O)cc(S(=O)(=O)c2ccc(CN)s2)c1.
What is the InChIKey of [5-[3-[(2-methylpropan-2-yl)oxy]-5-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine?
The InChIKey is MAYGEFZADXBJTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO5S3/c1-16(2,3)22-11-7-13(24(4,18)19)9-14(8-11)25(20,21)15-6-5-12(10-17)23-15/h5-9H,10,17H2,1-4H3.
What are the key properties of [5-[3-[(2-methylpropan-2-yl)oxy]-5-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine?
[5-[3-[(2-methylpropan-2-yl)oxy]-5-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine has a molecular weight of 403.55 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3-[(2-methylpropan-2-yl)oxy]-5-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine is sourced from PubChem (CID 138618947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).