3-amino-1-(4-methylsulfonyl-1,3-benzodioxol-5-yl)propan-1-one

C11H13NO5S — CID 117430859

IUPAC3-amino-1-(4-methylsulfonyl-1,3-benzodioxol-5-yl)propan-1-one
SMILESCS(=O)(=O)c1c(C(=O)CCN)ccc2c1OCO2
InChIInChI=1S/C11H13NO5S/c1-18(14,15)11-7(8(13)4-5-12)2-3-9-10(11)17-6-16-9/h2-3H,4-6,12H2,1H3
InChIKeyLROANRTUHQVNHQ-UHFFFAOYSA-N
MW271.29 g/mol
LogP0.35
Rot. Bonds4

About 3-amino-1-(4-methylsulfonyl-1,3-benzodioxol-5-yl)propan-1-one

3-amino-1-(4-methylsulfonyl-1,3-benzodioxol-5-yl)propan-1-one (PubChem CID 117430859) has the molecular formula C11H13NO5S and a molecular weight of 271.29 g/mol. Its IUPAC name is 3-amino-1-(4-methylsulfonyl-1,3-benzodioxol-5-yl)propan-1-one.

Molecular Properties

Compound Name3-amino-1-(4-methylsulfonyl-1,3-benzodioxol-5-yl)propan-1-one
PubChem CID117430859
Molecular FormulaC11H13NO5S
Molecular Weight271.29 g/mol
Exact Mass271.05
IUPAC Name3-amino-1-(4-methylsulfonyl-1,3-benzodioxol-5-yl)propan-1-one
SMILESCS(=O)(=O)c1c(C(=O)CCN)ccc2c1OCO2
InChIInChI=1S/C11H13NO5S/c1-18(14,15)11-7(8(13)4-5-12)2-3-9-10(11)17-6-16-9/h2-3H,4-6,12H2,1H3
InChIKeyLROANRTUHQVNHQ-UHFFFAOYSA-N
XLogP0.35
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.29
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[5-(3-aminopropanoyl)-1,3-benzodioxol-4-yl]boronic acid
CID 117345900
2-hydroxy-2-(4-methylsulfonyl-1,3-benzodioxol-5-yl)acetic acid
CID 117437922
1-(4-methylsulfonyl-1,3-benzodioxol-5-yl)propan-2-amine
CID 117396524
3-amino-1-[6-(fluoromethyl)-1,3-benzodioxol-4-yl]propan-1-one
CID 117322864
2-(5-methylsulfonyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanamine
CID 117396503
2-amino-1-[4-(methoxymethyl)-1,3-benzodioxol-5-yl]ethanone
CID 117319352
(5-methylsulfonyl-2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
CID 117359951
3-amino-1-(7-chloro-4-methyl-1,3-benzodioxol-5-yl)propan-1-one
CID 117356143
3-amino-1-[6-(methoxymethyl)-1,3-benzodioxol-5-yl]propan-1-one
CID 117346548
5-[(2-methylphenyl)methoxy]-4-methylsulfonyl-1,3-benzodioxole
CID 139495064
ethyl 3-(4-methyl-1,3-benzodioxol-5-yl)-3-oxopropanoate
CID 70925429
[1-methyl-5-(4-methylsulfonyl-1,3-benzodioxol-5-yl)pyrrolidin-3-yl]methanamine
CID 117497691

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(4-methylsulfonyl-1,3-benzodioxol-5-yl)propan-1-one?
The IUPAC name of 3-amino-1-(4-methylsulfonyl-1,3-benzodioxol-5-yl)propan-1-one (CID 117430859) is 3-amino-1-(4-methylsulfonyl-1,3-benzodioxol-5-yl)propan-1-one.
What is the SMILES notation for 3-amino-1-(4-methylsulfonyl-1,3-benzodioxol-5-yl)propan-1-one?
The canonical SMILES for 3-amino-1-(4-methylsulfonyl-1,3-benzodioxol-5-yl)propan-1-one is CS(=O)(=O)c1c(C(=O)CCN)ccc2c1OCO2.
What is the InChIKey of 3-amino-1-(4-methylsulfonyl-1,3-benzodioxol-5-yl)propan-1-one?
The InChIKey is LROANRTUHQVNHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO5S/c1-18(14,15)11-7(8(13)4-5-12)2-3-9-10(11)17-6-16-9/h2-3H,4-6,12H2,1H3.
What are the key properties of 3-amino-1-(4-methylsulfonyl-1,3-benzodioxol-5-yl)propan-1-one?
3-amino-1-(4-methylsulfonyl-1,3-benzodioxol-5-yl)propan-1-one has a molecular weight of 271.29 g/mol, XLogP of 0.35, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(4-methylsulfonyl-1,3-benzodioxol-5-yl)propan-1-one is sourced from PubChem (CID 117430859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).