(2-amino-1-methylpyrrol-3-yl)-propan-2-ylsulfonylmethanone

C9H14N2O3S — CID 117213599

IUPAC(2-amino-1-methylpyrrol-3-yl)-propan-2-ylsulfonylmethanone
SMILESCC(C)S(=O)(=O)C(=O)c1ccn(C)c1N
InChIInChI=1S/C9H14N2O3S/c1-6(2)15(13,14)9(12)7-4-5-11(3)8(7)10/h4-6H,10H2,1-3H3
InChIKeySKMCYIILVUUKAE-UHFFFAOYSA-N
MW230.29 g/mol
LogP0.57
Rot. Bonds2

About (2-amino-1-methylpyrrol-3-yl)-propan-2-ylsulfonylmethanone

(2-amino-1-methylpyrrol-3-yl)-propan-2-ylsulfonylmethanone (PubChem CID 117213599) has the molecular formula C9H14N2O3S and a molecular weight of 230.29 g/mol. Its IUPAC name is (2-amino-1-methylpyrrol-3-yl)-propan-2-ylsulfonylmethanone.

Molecular Properties

Compound Name(2-amino-1-methylpyrrol-3-yl)-propan-2-ylsulfonylmethanone
PubChem CID117213599
Molecular FormulaC9H14N2O3S
Molecular Weight230.29 g/mol
Exact Mass230.07
IUPAC Name(2-amino-1-methylpyrrol-3-yl)-propan-2-ylsulfonylmethanone
SMILESCC(C)S(=O)(=O)C(=O)c1ccn(C)c1N
InChIInChI=1S/C9H14N2O3S/c1-6(2)15(13,14)9(12)7-4-5-11(3)8(7)10/h4-6H,10H2,1-3H3
InChIKeySKMCYIILVUUKAE-UHFFFAOYSA-N
XLogP0.57
TPSA82.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.29
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-amino-1-methylpyrrol-3-yl)-propan-2-ylsulfonylmethanone?
The IUPAC name of (2-amino-1-methylpyrrol-3-yl)-propan-2-ylsulfonylmethanone (CID 117213599) is (2-amino-1-methylpyrrol-3-yl)-propan-2-ylsulfonylmethanone.
What is the SMILES notation for (2-amino-1-methylpyrrol-3-yl)-propan-2-ylsulfonylmethanone?
The canonical SMILES for (2-amino-1-methylpyrrol-3-yl)-propan-2-ylsulfonylmethanone is CC(C)S(=O)(=O)C(=O)c1ccn(C)c1N.
What is the InChIKey of (2-amino-1-methylpyrrol-3-yl)-propan-2-ylsulfonylmethanone?
The InChIKey is SKMCYIILVUUKAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3S/c1-6(2)15(13,14)9(12)7-4-5-11(3)8(7)10/h4-6H,10H2,1-3H3.
What are the key properties of (2-amino-1-methylpyrrol-3-yl)-propan-2-ylsulfonylmethanone?
(2-amino-1-methylpyrrol-3-yl)-propan-2-ylsulfonylmethanone has a molecular weight of 230.29 g/mol, XLogP of 0.57, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-1-methylpyrrol-3-yl)-propan-2-ylsulfonylmethanone is sourced from PubChem (CID 117213599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).