(2-amino-1H-pyrrol-3-yl)-propan-2-ylsulfonylmethanone

C8H12N2O3S — CID 117213596

IUPAC(2-amino-1H-pyrrol-3-yl)-propan-2-ylsulfonylmethanone
SMILESCC(C)S(=O)(=O)C(=O)c1cc[nH]c1N
InChIInChI=1S/C8H12N2O3S/c1-5(2)14(12,13)8(11)6-3-4-10-7(6)9/h3-5,10H,9H2,1-2H3
InChIKeyNMSBETQDTAXRIT-UHFFFAOYSA-N
MW216.26 g/mol
LogP0.56
Rot. Bonds2

About (2-amino-1H-pyrrol-3-yl)-propan-2-ylsulfonylmethanone

(2-amino-1H-pyrrol-3-yl)-propan-2-ylsulfonylmethanone (PubChem CID 117213596) has the molecular formula C8H12N2O3S and a molecular weight of 216.26 g/mol. Its IUPAC name is (2-amino-1H-pyrrol-3-yl)-propan-2-ylsulfonylmethanone.

Molecular Properties

Compound Name(2-amino-1H-pyrrol-3-yl)-propan-2-ylsulfonylmethanone
PubChem CID117213596
Molecular FormulaC8H12N2O3S
Molecular Weight216.26 g/mol
Exact Mass216.06
IUPAC Name(2-amino-1H-pyrrol-3-yl)-propan-2-ylsulfonylmethanone
SMILESCC(C)S(=O)(=O)C(=O)c1cc[nH]c1N
InChIInChI=1S/C8H12N2O3S/c1-5(2)14(12,13)8(11)6-3-4-10-7(6)9/h3-5,10H,9H2,1-2H3
InChIKeyNMSBETQDTAXRIT-UHFFFAOYSA-N
XLogP0.56
TPSA93.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.26
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-1H-pyrrol-3-yl)-propan-2-ylsulfonylmethanone?
The IUPAC name of (2-amino-1H-pyrrol-3-yl)-propan-2-ylsulfonylmethanone (CID 117213596) is (2-amino-1H-pyrrol-3-yl)-propan-2-ylsulfonylmethanone.
What is the SMILES notation for (2-amino-1H-pyrrol-3-yl)-propan-2-ylsulfonylmethanone?
The canonical SMILES for (2-amino-1H-pyrrol-3-yl)-propan-2-ylsulfonylmethanone is CC(C)S(=O)(=O)C(=O)c1cc[nH]c1N.
What is the InChIKey of (2-amino-1H-pyrrol-3-yl)-propan-2-ylsulfonylmethanone?
The InChIKey is NMSBETQDTAXRIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O3S/c1-5(2)14(12,13)8(11)6-3-4-10-7(6)9/h3-5,10H,9H2,1-2H3.
What are the key properties of (2-amino-1H-pyrrol-3-yl)-propan-2-ylsulfonylmethanone?
(2-amino-1H-pyrrol-3-yl)-propan-2-ylsulfonylmethanone has a molecular weight of 216.26 g/mol, XLogP of 0.56, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-1H-pyrrol-3-yl)-propan-2-ylsulfonylmethanone is sourced from PubChem (CID 117213596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).