2-(benzenesulfonylmethyl)-5-pyrrolidin-2-yl-1,3,4-thiadiazole;hydrochloride

C13H16ClN3O2S2 — CID 139893775

IUPAC2-(benzenesulfonylmethyl)-5-pyrrolidin-2-yl-1,3,4-thiadiazole;hydrochloride
SMILESCl.O=S(=O)(Cc1nnc(C2CCCN2)s1)c1ccccc1
InChIInChI=1S/C13H15N3O2S2.ClH/c17-20(18,10-5-2-1-3-6-10)9-12-15-16-13(19-12)11-7-4-8-14-11;/h1-3,5-6,11,14H,4,7-9H2;1H
InChIKeyLJUOVVJYPDPNOZ-UHFFFAOYSA-N
MW345.88 g/mol
LogP2.36
Rot. Bonds4

About 2-(benzenesulfonylmethyl)-5-pyrrolidin-2-yl-1,3,4-thiadiazole;hydrochloride

2-(benzenesulfonylmethyl)-5-pyrrolidin-2-yl-1,3,4-thiadiazole;hydrochloride (PubChem CID 139893775) has the molecular formula C13H16ClN3O2S2 and a molecular weight of 345.88 g/mol. Its IUPAC name is 2-(benzenesulfonylmethyl)-5-pyrrolidin-2-yl-1,3,4-thiadiazole;hydrochloride.

Molecular Properties

Compound Name2-(benzenesulfonylmethyl)-5-pyrrolidin-2-yl-1,3,4-thiadiazole;hydrochloride
PubChem CID139893775
Molecular FormulaC13H16ClN3O2S2
Molecular Weight345.88 g/mol
Exact Mass345.04
IUPAC Name2-(benzenesulfonylmethyl)-5-pyrrolidin-2-yl-1,3,4-thiadiazole;hydrochloride
SMILESCl.O=S(=O)(Cc1nnc(C2CCCN2)s1)c1ccccc1
InChIInChI=1S/C13H15N3O2S2.ClH/c17-20(18,10-5-2-1-3-6-10)9-12-15-16-13(19-12)11-7-4-8-14-11;/h1-3,5-6,11,14H,4,7-9H2;1H
InChIKeyLJUOVVJYPDPNOZ-UHFFFAOYSA-N
XLogP2.36
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.88
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(benzenesulfonylmethyl)-5-pyrrolidin-2-yl-1,3,4-thiadiazole;hydrochloride 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

5-[(5-pyrrolidin-2-ylnaphthalen-2-yl)sulfonylmethyl]-1,2,4-thiadiazole
CID 160862869
N-(5-pyrrolidin-2-yl-1,3,4-thiadiazol-2-yl)propane-1-sulfonamide
CID 82176614
2-[2-(benzenesulfonyl)ethyl]piperidine;hydrochloride
CID 24747372
[(2R,3R)-2-(benzenesulfonylmethyl)piperidin-3-yl]oxy-tri(propan-2-yl)silane
CID 11047898
2-[(2S)-pyrrolidin-2-yl]-1,3,4-thiadiazole;hydrochloride
CID 127256245
5-phenyl-2-pyrrolidin-2-yl-[1,3]thiazolo[5,4-b]pyridine;hydrochloride
CID 141180220
N-[[2-(benzenesulfonylmethyl)-1,3-thiazol-5-yl]methyl]cyclopropanamine
CID 82423235
N-(5-pyrrolidin-2-yl-1,3,4-thiadiazol-2-yl)-2-thiophen-2-ylacetamide
CID 82176572
(2S)-2-[2-(benzenesulfonyl)ethyl]piperidine
CID 7061650
N-[3-(benzenesulfonylmethyl)phenyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119320762
(2R)-2-(3-methylsulfonylphenyl)pyrrolidine;hydrochloride
CID 162344454
5-pyrrolidin-2-ylthiatriazole
CID 116985697

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonylmethyl)-5-pyrrolidin-2-yl-1,3,4-thiadiazole;hydrochloride?
The IUPAC name of 2-(benzenesulfonylmethyl)-5-pyrrolidin-2-yl-1,3,4-thiadiazole;hydrochloride (CID 139893775) is 2-(benzenesulfonylmethyl)-5-pyrrolidin-2-yl-1,3,4-thiadiazole;hydrochloride.
What is the SMILES notation for 2-(benzenesulfonylmethyl)-5-pyrrolidin-2-yl-1,3,4-thiadiazole;hydrochloride?
The canonical SMILES for 2-(benzenesulfonylmethyl)-5-pyrrolidin-2-yl-1,3,4-thiadiazole;hydrochloride is Cl.O=S(=O)(Cc1nnc(C2CCCN2)s1)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonylmethyl)-5-pyrrolidin-2-yl-1,3,4-thiadiazole;hydrochloride?
The InChIKey is LJUOVVJYPDPNOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S2.ClH/c17-20(18,10-5-2-1-3-6-10)9-12-15-16-13(19-12)11-7-4-8-14-11;/h1-3,5-6,11,14H,4,7-9H2;1H.
What are the key properties of 2-(benzenesulfonylmethyl)-5-pyrrolidin-2-yl-1,3,4-thiadiazole;hydrochloride?
2-(benzenesulfonylmethyl)-5-pyrrolidin-2-yl-1,3,4-thiadiazole;hydrochloride has a molecular weight of 345.88 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonylmethyl)-5-pyrrolidin-2-yl-1,3,4-thiadiazole;hydrochloride is sourced from PubChem (CID 139893775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).