(3S)-3-[[4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one

C22H22N4O4S2 — CID 40937998

IUPAC(3S)-3-[[4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
SMILESO=C1OCC[C@@H]1Sc1nnc(-c2cccc(S(=O)(=O)N3CCCC3)c2)n1-c1ccccc1
InChIInChI=1S/C22H22N4O4S2/c27-21-19(11-14-30-21)31-22-24-23-20(26(22)17-8-2-1-3-9-17)16-7-6-10-18(15-16)32(28,29)25-12-4-5-13-25/h1-3,6-10,15,19H,4-5,11-14H2/t19-/m0/s1
InChIKeyPIDBHWVBCFNCBX-IBGZPJMESA-N
MW470.58 g/mol
LogP3.13
Rot. Bonds6

About (3S)-3-[[4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one

(3S)-3-[[4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one (PubChem CID 40937998) has the molecular formula C22H22N4O4S2 and a molecular weight of 470.58 g/mol. Its IUPAC name is (3S)-3-[[4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one.

Molecular Properties

Compound Name(3S)-3-[[4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
PubChem CID40937998
Molecular FormulaC22H22N4O4S2
Molecular Weight470.58 g/mol
Exact Mass470.11
IUPAC Name(3S)-3-[[4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
SMILESO=C1OCC[C@@H]1Sc1nnc(-c2cccc(S(=O)(=O)N3CCCC3)c2)n1-c1ccccc1
InChIInChI=1S/C22H22N4O4S2/c27-21-19(11-14-30-21)31-22-24-23-20(26(22)17-8-2-1-3-9-17)16-7-6-10-18(15-16)32(28,29)25-12-4-5-13-25/h1-3,6-10,15,19H,4-5,11-14H2/t19-/m0/s1
InChIKeyPIDBHWVBCFNCBX-IBGZPJMESA-N
XLogP3.13
TPSA94.39 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.58
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(3S,5R)-5-methyl-3-[[4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 25385728
3-[[(2R)-oxolan-2-yl]methylsulfanyl]-4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazole
CID 41216806
3-benzhydrylsulfanyl-4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazole
CID 3623837
(3R)-3-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 2577569
5-methyl-3-[[4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole
CID 17410611
(3R)-3-[[5-(4-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 2600863
ethyl 2-[[4-phenyl-5-(3-piperidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 2344329
1-(4-fluorophenyl)-2-[[4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 23857270
(3S)-3-[[4-(3,4-dichlorophenyl)-5-[3-(dimethylamino)phenyl]-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 25393300
(3R)-3-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 2088382
N,N-diethyl-3-[5-[(1R)-2-oxocyclopentyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]benzenesulfonamide
CID 2679393
N-[(2S)-butan-2-yl]-2-[[4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41136220

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one?
The IUPAC name of (3S)-3-[[4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one (CID 40937998) is (3S)-3-[[4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one.
What is the SMILES notation for (3S)-3-[[4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one?
The canonical SMILES for (3S)-3-[[4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one is O=C1OCC[C@@H]1Sc1nnc(-c2cccc(S(=O)(=O)N3CCCC3)c2)n1-c1ccccc1.
What is the InChIKey of (3S)-3-[[4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one?
The InChIKey is PIDBHWVBCFNCBX-IBGZPJMESA-N. The full InChI is InChI=1S/C22H22N4O4S2/c27-21-19(11-14-30-21)31-22-24-23-20(26(22)17-8-2-1-3-9-17)16-7-6-10-18(15-16)32(28,29)25-12-4-5-13-25/h1-3,6-10,15,19H,4-5,11-14H2/t19-/m0/s1.
What are the key properties of (3S)-3-[[4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one?
(3S)-3-[[4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one has a molecular weight of 470.58 g/mol, XLogP of 3.13, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one is sourced from PubChem (CID 40937998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).