N-(thian-3-yl)-2,3-dihydro-1H-isoindole-5-sulfonamide

C13H18N2O2S2 — CID 107422407

IUPACN-(thian-3-yl)-2,3-dihydro-1H-isoindole-5-sulfonamide
SMILESO=S(=O)(NC1CCCSC1)c1ccc2c(c1)CNC2
InChIInChI=1S/C13H18N2O2S2/c16-19(17,15-12-2-1-5-18-9-12)13-4-3-10-7-14-8-11(10)6-13/h3-4,6,12,14-15H,1-2,5,7-9H2
InChIKeyKLRMPJJEFHOZOS-UHFFFAOYSA-N
MW298.43 g/mol
LogP1.46
Rot. Bonds3

About N-(thian-3-yl)-2,3-dihydro-1H-isoindole-5-sulfonamide

N-(thian-3-yl)-2,3-dihydro-1H-isoindole-5-sulfonamide (PubChem CID 107422407) has the molecular formula C13H18N2O2S2 and a molecular weight of 298.43 g/mol. Its IUPAC name is N-(thian-3-yl)-2,3-dihydro-1H-isoindole-5-sulfonamide.

Molecular Properties

Compound NameN-(thian-3-yl)-2,3-dihydro-1H-isoindole-5-sulfonamide
PubChem CID107422407
Molecular FormulaC13H18N2O2S2
Molecular Weight298.43 g/mol
Exact Mass298.08
IUPAC NameN-(thian-3-yl)-2,3-dihydro-1H-isoindole-5-sulfonamide
SMILESO=S(=O)(NC1CCCSC1)c1ccc2c(c1)CNC2
InChIInChI=1S/C13H18N2O2S2/c16-19(17,15-12-2-1-5-18-9-12)13-4-3-10-7-14-8-11(10)6-13/h3-4,6,12,14-15H,1-2,5,7-9H2
InChIKeyKLRMPJJEFHOZOS-UHFFFAOYSA-N
XLogP1.46
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-(thian-3-yl)-2,3-dihydro-1H-isoindole-5-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(thian-3-yl)benzenesulfonamide
CID 115675274
N-cyclohex-3-en-1-yl-2,3-dihydro-1H-isoindole-5-sulfonamide
CID 107422243
N-(3,3-dimethylcyclopentyl)-2,3-dihydro-1H-isoindole-5-sulfonamide
CID 107422453
N-(1-cyclohexylethyl)-2,3-dihydro-1H-isoindole-5-sulfonamide
CID 107422097
4-(3-aminopropoxy)-N-(thian-3-yl)benzenesulfonamide
CID 106081382
2,4-dibromo-N-(thian-3-yl)benzenesulfonamide
CID 113250007
4-hydroxy-N-(thiolan-3-yl)benzenesulfonamide
CID 103063928
N-piperidin-3-yl-2,3-dihydro-1H-indene-5-sulfonamide
CID 43120037
N-piperidin-3-yl-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 63320918
thian-3-ylsulfamic acid
CID 14594130
N-[(3R)-piperidin-3-yl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide;hydrochloride
CID 120723735
N-[(3S)-piperidin-3-yl]-2,3-dihydro-1H-indene-5-sulfonamide;hydrochloride
CID 120716762

Frequently Asked Questions

What is the IUPAC name of N-(thian-3-yl)-2,3-dihydro-1H-isoindole-5-sulfonamide?
The IUPAC name of N-(thian-3-yl)-2,3-dihydro-1H-isoindole-5-sulfonamide (CID 107422407) is N-(thian-3-yl)-2,3-dihydro-1H-isoindole-5-sulfonamide.
What is the SMILES notation for N-(thian-3-yl)-2,3-dihydro-1H-isoindole-5-sulfonamide?
The canonical SMILES for N-(thian-3-yl)-2,3-dihydro-1H-isoindole-5-sulfonamide is O=S(=O)(NC1CCCSC1)c1ccc2c(c1)CNC2.
What is the InChIKey of N-(thian-3-yl)-2,3-dihydro-1H-isoindole-5-sulfonamide?
The InChIKey is KLRMPJJEFHOZOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S2/c16-19(17,15-12-2-1-5-18-9-12)13-4-3-10-7-14-8-11(10)6-13/h3-4,6,12,14-15H,1-2,5,7-9H2.
What are the key properties of N-(thian-3-yl)-2,3-dihydro-1H-isoindole-5-sulfonamide?
N-(thian-3-yl)-2,3-dihydro-1H-isoindole-5-sulfonamide has a molecular weight of 298.43 g/mol, XLogP of 1.46, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(thian-3-yl)-2,3-dihydro-1H-isoindole-5-sulfonamide is sourced from PubChem (CID 107422407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).