(3-quinoxalin-2-ylphenyl) 3-pyrrolidin-1-ylsulfonylbenzoate

C25H21N3O4S — CID 56690922

IUPAC(3-quinoxalin-2-ylphenyl) 3-pyrrolidin-1-ylsulfonylbenzoate
SMILESO=C(Oc1cccc(-c2cnc3ccccc3n2)c1)c1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C25H21N3O4S/c29-25(19-8-6-10-21(16-19)33(30,31)28-13-3-4-14-28)32-20-9-5-7-18(15-20)24-17-26-22-11-1-2-12-23(22)27-24/h1-2,5-12,15-17H,3-4,13-14H2
InChIKeyBWBPLCCMQXFQPG-UHFFFAOYSA-N
MW459.53 g/mol
LogP4.30
Rot. Bonds5

About (3-quinoxalin-2-ylphenyl) 3-pyrrolidin-1-ylsulfonylbenzoate

(3-quinoxalin-2-ylphenyl) 3-pyrrolidin-1-ylsulfonylbenzoate (PubChem CID 56690922) has the molecular formula C25H21N3O4S and a molecular weight of 459.53 g/mol. Its IUPAC name is (3-quinoxalin-2-ylphenyl) 3-pyrrolidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name(3-quinoxalin-2-ylphenyl) 3-pyrrolidin-1-ylsulfonylbenzoate
PubChem CID56690922
Molecular FormulaC25H21N3O4S
Molecular Weight459.53 g/mol
Exact Mass459.13
IUPAC Name(3-quinoxalin-2-ylphenyl) 3-pyrrolidin-1-ylsulfonylbenzoate
SMILESO=C(Oc1cccc(-c2cnc3ccccc3n2)c1)c1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C25H21N3O4S/c29-25(19-8-6-10-21(16-19)33(30,31)28-13-3-4-14-28)32-20-9-5-7-18(15-20)24-17-26-22-11-1-2-12-23(22)27-24/h1-2,5-12,15-17H,3-4,13-14H2
InChIKeyBWBPLCCMQXFQPG-UHFFFAOYSA-N
XLogP4.30
TPSA89.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.53
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

phenyl 3-pyrrolidin-1-ylsulfonylbenzoate
CID 3927953
naphthalen-2-yl 3-(azepan-1-ylsulfonyl)benzoate
CID 2677398
5-morpholin-4-ylsulfonyl-2-(3-quinoxalin-2-ylphenoxy)benzamide
CID 23739791
(4-acetylphenyl) 3-pyrrolidin-1-ylsulfonylbenzoate
CID 3915580
(4-bromophenyl) 3-piperidin-1-ylsulfonylbenzoate
CID 1089400
(4-nitrophenyl) 3-(azepan-1-ylsulfonyl)benzoate
CID 7900975
phenyl 3-morpholin-4-ylsulfonylbenzoate
CID 2679267
(2-oxo-3,4-dihydro-1H-quinolin-6-yl) 3-pyrrolidin-1-ylsulfonylbenzoate
CID 18275651
1,3-benzoxazol-2-ylmethyl 3-pyrrolidin-1-ylsulfonylbenzoate
CID 9398340
[4-(4-cyanophenyl)phenyl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 4016936
(2-fluorophenyl) 3-pyrrolidin-1-ylsulfonylbenzoate
CID 8764400
1,3-benzothiazol-2-ylmethyl 3-piperidin-1-ylsulfonylbenzoate
CID 2361437

Frequently Asked Questions

What is the IUPAC name of (3-quinoxalin-2-ylphenyl) 3-pyrrolidin-1-ylsulfonylbenzoate?
The IUPAC name of (3-quinoxalin-2-ylphenyl) 3-pyrrolidin-1-ylsulfonylbenzoate (CID 56690922) is (3-quinoxalin-2-ylphenyl) 3-pyrrolidin-1-ylsulfonylbenzoate.
What is the SMILES notation for (3-quinoxalin-2-ylphenyl) 3-pyrrolidin-1-ylsulfonylbenzoate?
The canonical SMILES for (3-quinoxalin-2-ylphenyl) 3-pyrrolidin-1-ylsulfonylbenzoate is O=C(Oc1cccc(-c2cnc3ccccc3n2)c1)c1cccc(S(=O)(=O)N2CCCC2)c1.
What is the InChIKey of (3-quinoxalin-2-ylphenyl) 3-pyrrolidin-1-ylsulfonylbenzoate?
The InChIKey is BWBPLCCMQXFQPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O4S/c29-25(19-8-6-10-21(16-19)33(30,31)28-13-3-4-14-28)32-20-9-5-7-18(15-20)24-17-26-22-11-1-2-12-23(22)27-24/h1-2,5-12,15-17H,3-4,13-14H2.
What are the key properties of (3-quinoxalin-2-ylphenyl) 3-pyrrolidin-1-ylsulfonylbenzoate?
(3-quinoxalin-2-ylphenyl) 3-pyrrolidin-1-ylsulfonylbenzoate has a molecular weight of 459.53 g/mol, XLogP of 4.30, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-quinoxalin-2-ylphenyl) 3-pyrrolidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 56690922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).