6-amino-N-[(2-methylthiolan-2-yl)methyl]-1H-indole-3-sulfonamide

C14H19N3O2S2 — CID 80727103

IUPAC6-amino-N-[(2-methylthiolan-2-yl)methyl]-1H-indole-3-sulfonamide
SMILESCC1(CNS(=O)(=O)c2c[nH]c3cc(N)ccc23)CCCS1
InChIInChI=1S/C14H19N3O2S2/c1-14(5-2-6-20-14)9-17-21(18,19)13-8-16-12-7-10(15)3-4-11(12)13/h3-4,7-8,16-17H,2,5-6,9,15H2,1H3
InChIKeyIAEPRIIBRFNQBD-UHFFFAOYSA-N
MW325.46 g/mol
LogP2.31
Rot. Bonds4

About 6-amino-N-[(2-methylthiolan-2-yl)methyl]-1H-indole-3-sulfonamide

6-amino-N-[(2-methylthiolan-2-yl)methyl]-1H-indole-3-sulfonamide (PubChem CID 80727103) has the molecular formula C14H19N3O2S2 and a molecular weight of 325.46 g/mol. Its IUPAC name is 6-amino-N-[(2-methylthiolan-2-yl)methyl]-1H-indole-3-sulfonamide.

Molecular Properties

Compound Name6-amino-N-[(2-methylthiolan-2-yl)methyl]-1H-indole-3-sulfonamide
PubChem CID80727103
Molecular FormulaC14H19N3O2S2
Molecular Weight325.46 g/mol
Exact Mass325.09
IUPAC Name6-amino-N-[(2-methylthiolan-2-yl)methyl]-1H-indole-3-sulfonamide
SMILESCC1(CNS(=O)(=O)c2c[nH]c3cc(N)ccc23)CCCS1
InChIInChI=1S/C14H19N3O2S2/c1-14(5-2-6-20-14)9-17-21(18,19)13-8-16-12-7-10(15)3-4-11(12)13/h3-4,7-8,16-17H,2,5-6,9,15H2,1H3
InChIKeyIAEPRIIBRFNQBD-UHFFFAOYSA-N
XLogP2.31
TPSA87.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.46
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-N-[(2-methylthiolan-2-yl)methyl]-1H-indole-3-sulfonamide?
The IUPAC name of 6-amino-N-[(2-methylthiolan-2-yl)methyl]-1H-indole-3-sulfonamide (CID 80727103) is 6-amino-N-[(2-methylthiolan-2-yl)methyl]-1H-indole-3-sulfonamide.
What is the SMILES notation for 6-amino-N-[(2-methylthiolan-2-yl)methyl]-1H-indole-3-sulfonamide?
The canonical SMILES for 6-amino-N-[(2-methylthiolan-2-yl)methyl]-1H-indole-3-sulfonamide is CC1(CNS(=O)(=O)c2c[nH]c3cc(N)ccc23)CCCS1.
What is the InChIKey of 6-amino-N-[(2-methylthiolan-2-yl)methyl]-1H-indole-3-sulfonamide?
The InChIKey is IAEPRIIBRFNQBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2S2/c1-14(5-2-6-20-14)9-17-21(18,19)13-8-16-12-7-10(15)3-4-11(12)13/h3-4,7-8,16-17H,2,5-6,9,15H2,1H3.
What are the key properties of 6-amino-N-[(2-methylthiolan-2-yl)methyl]-1H-indole-3-sulfonamide?
6-amino-N-[(2-methylthiolan-2-yl)methyl]-1H-indole-3-sulfonamide has a molecular weight of 325.46 g/mol, XLogP of 2.31, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-N-[(2-methylthiolan-2-yl)methyl]-1H-indole-3-sulfonamide is sourced from PubChem (CID 80727103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).