4-phenoxy-N-[(3R,4R)-4-sulfanylpyrrolidin-3-yl]benzenesulfonamide;hydrochloride

C16H19ClN2O3S2 — CID 71681182

IUPAC4-phenoxy-N-[(3R,4R)-4-sulfanylpyrrolidin-3-yl]benzenesulfonamide;hydrochloride
SMILESCl.O=S(=O)(N[C@@H]1CNC[C@H]1S)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C16H18N2O3S2.ClH/c19-23(20,18-15-10-17-11-16(15)22)14-8-6-13(7-9-14)21-12-4-2-1-3-5-12;/h1-9,15-18,22H,10-11H2;1H/t15-,16-;/m1./s1
InChIKeyHMRLQVJTSOHCLV-QNBGGDODSA-N
MW386.93 g/mol
LogP2.45
Rot. Bonds5

About 4-phenoxy-N-[(3R,4R)-4-sulfanylpyrrolidin-3-yl]benzenesulfonamide;hydrochloride

4-phenoxy-N-[(3R,4R)-4-sulfanylpyrrolidin-3-yl]benzenesulfonamide;hydrochloride (PubChem CID 71681182) has the molecular formula C16H19ClN2O3S2 and a molecular weight of 386.93 g/mol. Its IUPAC name is 4-phenoxy-N-[(3R,4R)-4-sulfanylpyrrolidin-3-yl]benzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name4-phenoxy-N-[(3R,4R)-4-sulfanylpyrrolidin-3-yl]benzenesulfonamide;hydrochloride
PubChem CID71681182
Molecular FormulaC16H19ClN2O3S2
Molecular Weight386.93 g/mol
Exact Mass386.05
IUPAC Name4-phenoxy-N-[(3R,4R)-4-sulfanylpyrrolidin-3-yl]benzenesulfonamide;hydrochloride
SMILESCl.O=S(=O)(N[C@@H]1CNC[C@H]1S)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C16H18N2O3S2.ClH/c19-23(20,18-15-10-17-11-16(15)22)14-8-6-13(7-9-14)21-12-4-2-1-3-5-12;/h1-9,15-18,22H,10-11H2;1H/t15-,16-;/m1./s1
InChIKeyHMRLQVJTSOHCLV-QNBGGDODSA-N
XLogP2.45
TPSA67.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.93
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-[6-oxo-6-[(3S,4S)-3-[(4-phenoxyphenyl)sulfonylamino]-4-sulfanylpyrrolidin-1-yl]hexyl]acetamide
CID 46175162
(3S,4S)-3-[methyl-(4-phenoxyphenyl)sulfonylamino]-4-sulfanylpyrrolidine-1-carboxamide
CID 58307579
(3S,4S)-3-(4-Phenoxybenzenesulfonamido)-4-mercaptopyrrolidine Hydrochloride
CID 71680707
(3S,4S)-3-[(4-phenoxyphenyl)sulfonylamino]-4-sulfanylpyrrolidine-1-carboxamide
CID 71680709
N-[(3S,4S)-1-(6-aminohexanoyl)-4-sulfanylpyrrolidin-3-yl]-4-phenoxybenzenesulfonamide;hydrochloride
CID 71680865
Thiol-arylsulfonamide, 12b
CID 25138247
3,4-difluoro-N-[1-[2-(3-fluorophenoxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide
CID 71455001
4-fluoro-N-[1-(2-phenoxyethyl)pyrrolidin-3-yl]benzenesulfonamide
CID 71456782
4-phenoxy-N-[(1R,2S)-2-sulfanylcyclopentyl]benzenesulfonamide
CID 71682766
4-phenoxy-N-[(1S,2R)-2-sulfanylcyclopentyl]benzenesulfonamide
CID 71682767
4-phenoxy-N-[(1S,2S)-2-sulfanylcyclopentyl]benzenesulfonamide
CID 71682915
4-phenoxy-N-[(1R,2R)-2-sulfanylcyclopentyl]benzenesulfonamide
CID 71682916

Frequently Asked Questions

What is the IUPAC name of 4-phenoxy-N-[(3R,4R)-4-sulfanylpyrrolidin-3-yl]benzenesulfonamide;hydrochloride?
The IUPAC name of 4-phenoxy-N-[(3R,4R)-4-sulfanylpyrrolidin-3-yl]benzenesulfonamide;hydrochloride (CID 71681182) is 4-phenoxy-N-[(3R,4R)-4-sulfanylpyrrolidin-3-yl]benzenesulfonamide;hydrochloride.
What is the SMILES notation for 4-phenoxy-N-[(3R,4R)-4-sulfanylpyrrolidin-3-yl]benzenesulfonamide;hydrochloride?
The canonical SMILES for 4-phenoxy-N-[(3R,4R)-4-sulfanylpyrrolidin-3-yl]benzenesulfonamide;hydrochloride is Cl.O=S(=O)(N[C@@H]1CNC[C@H]1S)c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 4-phenoxy-N-[(3R,4R)-4-sulfanylpyrrolidin-3-yl]benzenesulfonamide;hydrochloride?
The InChIKey is HMRLQVJTSOHCLV-QNBGGDODSA-N. The full InChI is InChI=1S/C16H18N2O3S2.ClH/c19-23(20,18-15-10-17-11-16(15)22)14-8-6-13(7-9-14)21-12-4-2-1-3-5-12;/h1-9,15-18,22H,10-11H2;1H/t15-,16-;/m1./s1.
What are the key properties of 4-phenoxy-N-[(3R,4R)-4-sulfanylpyrrolidin-3-yl]benzenesulfonamide;hydrochloride?
4-phenoxy-N-[(3R,4R)-4-sulfanylpyrrolidin-3-yl]benzenesulfonamide;hydrochloride has a molecular weight of 386.93 g/mol, XLogP of 2.45, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenoxy-N-[(3R,4R)-4-sulfanylpyrrolidin-3-yl]benzenesulfonamide;hydrochloride is sourced from PubChem (CID 71681182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).