1-acetyl-N-[(3R)-2-oxothiolan-3-yl]-2,3-dihydroindole-5-sulfonamide

C14H16N2O4S2 — CID 40830687

IUPAC1-acetyl-N-[(3R)-2-oxothiolan-3-yl]-2,3-dihydroindole-5-sulfonamide
SMILESCC(=O)N1CCc2cc(S(=O)(=O)N[C@@H]3CCSC3=O)ccc21
InChIInChI=1S/C14H16N2O4S2/c1-9(17)16-6-4-10-8-11(2-3-13(10)16)22(19,20)15-12-5-7-21-14(12)18/h2-3,8,12,15H,4-7H2,1H3/t12-/m1/s1
InChIKeyIYQMHQBTVWMVON-GFCCVEGCSA-N
MW340.43 g/mol
LogP0.91
Rot. Bonds3

About 1-acetyl-N-[(3R)-2-oxothiolan-3-yl]-2,3-dihydroindole-5-sulfonamide

1-acetyl-N-[(3R)-2-oxothiolan-3-yl]-2,3-dihydroindole-5-sulfonamide (PubChem CID 40830687) has the molecular formula C14H16N2O4S2 and a molecular weight of 340.43 g/mol. Its IUPAC name is 1-acetyl-N-[(3R)-2-oxothiolan-3-yl]-2,3-dihydroindole-5-sulfonamide.

Molecular Properties

Compound Name1-acetyl-N-[(3R)-2-oxothiolan-3-yl]-2,3-dihydroindole-5-sulfonamide
PubChem CID40830687
Molecular FormulaC14H16N2O4S2
Molecular Weight340.43 g/mol
Exact Mass340.06
IUPAC Name1-acetyl-N-[(3R)-2-oxothiolan-3-yl]-2,3-dihydroindole-5-sulfonamide
SMILESCC(=O)N1CCc2cc(S(=O)(=O)N[C@@H]3CCSC3=O)ccc21
InChIInChI=1S/C14H16N2O4S2/c1-9(17)16-6-4-10-8-11(2-3-13(10)16)22(19,20)15-12-5-7-21-14(12)18/h2-3,8,12,15H,4-7H2,1H3/t12-/m1/s1
InChIKeyIYQMHQBTVWMVON-GFCCVEGCSA-N
XLogP0.91
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-acetyl-N-[(3S)-2-oxothiolan-3-yl]-2,3-dihydroindole-5-sulfonamide
CID 40830688
1-acetyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2,3-dihydroindole-5-sulfonamide
CID 3240386
1-acetyl-N-hydroxy-2,3-dihydroindole-5-sulfonamide
CID 82088952
1-acetyl-N-[(3R)-pyrrolidin-3-yl]-2,3-dihydroindole-5-sulfonamide
CID 79690713
1-acetyl-2,3-dihydroindole-5-sulfonohydrazide
CID 43476939
1-acetyl-N-(oxolan-3-yl)-2,3-dihydroindole-5-sulfonamide
CID 110868865
N-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1-acetyl-2,3-dihydroindole-5-sulfonamide
CID 17487399
1-acetyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 46361613
1-acetyl-N-cyclopentyl-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 3388851
1-acetyl-N-(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)-2,3-dihydroindole-5-sulfonamide;hydrochloride
CID 120721948
1-acetyl-N-piperidin-3-yl-2,3-dihydroindole-5-sulfonamide;hydrochloride
CID 119964117
1-acetyl-N-cycloheptyl-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 3453929

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N-[(3R)-2-oxothiolan-3-yl]-2,3-dihydroindole-5-sulfonamide?
The IUPAC name of 1-acetyl-N-[(3R)-2-oxothiolan-3-yl]-2,3-dihydroindole-5-sulfonamide (CID 40830687) is 1-acetyl-N-[(3R)-2-oxothiolan-3-yl]-2,3-dihydroindole-5-sulfonamide.
What is the SMILES notation for 1-acetyl-N-[(3R)-2-oxothiolan-3-yl]-2,3-dihydroindole-5-sulfonamide?
The canonical SMILES for 1-acetyl-N-[(3R)-2-oxothiolan-3-yl]-2,3-dihydroindole-5-sulfonamide is CC(=O)N1CCc2cc(S(=O)(=O)N[C@@H]3CCSC3=O)ccc21.
What is the InChIKey of 1-acetyl-N-[(3R)-2-oxothiolan-3-yl]-2,3-dihydroindole-5-sulfonamide?
The InChIKey is IYQMHQBTVWMVON-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H16N2O4S2/c1-9(17)16-6-4-10-8-11(2-3-13(10)16)22(19,20)15-12-5-7-21-14(12)18/h2-3,8,12,15H,4-7H2,1H3/t12-/m1/s1.
What are the key properties of 1-acetyl-N-[(3R)-2-oxothiolan-3-yl]-2,3-dihydroindole-5-sulfonamide?
1-acetyl-N-[(3R)-2-oxothiolan-3-yl]-2,3-dihydroindole-5-sulfonamide has a molecular weight of 340.43 g/mol, XLogP of 0.91, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-N-[(3R)-2-oxothiolan-3-yl]-2,3-dihydroindole-5-sulfonamide is sourced from PubChem (CID 40830687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).