(3-oxobenzo[f]chromen-1-yl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate

C25H21NO6S — CID 2628448

IUPAC(3-oxobenzo[f]chromen-1-yl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate
SMILESO=C(OCc1cc(=O)oc2ccc3ccccc3c12)c1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C25H21NO6S/c27-23-15-19(24-21-9-2-1-6-17(21)10-11-22(24)32-23)16-31-25(28)18-7-5-8-20(14-18)33(29,30)26-12-3-4-13-26/h1-2,5-11,14-15H,3-4,12-13,16H2
InChIKeyGRKVPBUINYDLPW-UHFFFAOYSA-N
MW463.51 g/mol
LogP4.09
Rot. Bonds5

About (3-oxobenzo[f]chromen-1-yl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate

(3-oxobenzo[f]chromen-1-yl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate (PubChem CID 2628448) has the molecular formula C25H21NO6S and a molecular weight of 463.51 g/mol. Its IUPAC name is (3-oxobenzo[f]chromen-1-yl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name(3-oxobenzo[f]chromen-1-yl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate
PubChem CID2628448
Molecular FormulaC25H21NO6S
Molecular Weight463.51 g/mol
Exact Mass463.11
IUPAC Name(3-oxobenzo[f]chromen-1-yl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate
SMILESO=C(OCc1cc(=O)oc2ccc3ccccc3c12)c1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C25H21NO6S/c27-23-15-19(24-21-9-2-1-6-17(21)10-11-22(24)32-23)16-31-25(28)18-7-5-8-20(14-18)33(29,30)26-12-3-4-13-26/h1-2,5-11,14-15H,3-4,12-13,16H2
InChIKeyGRKVPBUINYDLPW-UHFFFAOYSA-N
XLogP4.09
TPSA93.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.51
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

(3-oxobenzo[f]chromen-1-yl)methyl 3-morpholin-4-ylsulfonylbenzoate
CID 4008588
(3-oxobenzo[f]chromen-1-yl)methyl 4-piperidin-1-ylsulfonylbenzoate
CID 2116758
(3-oxobenzo[f]chromen-1-yl)methyl 3-methylsulfonylbenzoate
CID 2528551
(3-oxobenzo[f]chromen-1-yl)methyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate
CID 3503609
(3-oxobenzo[f]chromen-1-yl)methyl 3-iodobenzoate
CID 3956996
1,3-benzoxazol-2-ylmethyl 3-pyrrolidin-1-ylsulfonylbenzoate
CID 9398340
(3-oxobenzo[f]chromen-1-yl)methyl 4-methylbenzoate
CID 2628394
(3-oxobenzo[f]chromen-1-yl)methyl 4-ethylbenzoate
CID 4985700
naphthalen-1-ylmethyl 4-(azepan-1-ylsulfonyl)benzoate
CID 4044191
[2-(naphthalen-1-ylamino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 2091220
(4-bromophenyl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate
CID 2715348
(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(azepan-1-ylsulfonyl)benzoate
CID 55404353

Frequently Asked Questions

What is the IUPAC name of (3-oxobenzo[f]chromen-1-yl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate?
The IUPAC name of (3-oxobenzo[f]chromen-1-yl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate (CID 2628448) is (3-oxobenzo[f]chromen-1-yl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate.
What is the SMILES notation for (3-oxobenzo[f]chromen-1-yl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate?
The canonical SMILES for (3-oxobenzo[f]chromen-1-yl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate is O=C(OCc1cc(=O)oc2ccc3ccccc3c12)c1cccc(S(=O)(=O)N2CCCC2)c1.
What is the InChIKey of (3-oxobenzo[f]chromen-1-yl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate?
The InChIKey is GRKVPBUINYDLPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO6S/c27-23-15-19(24-21-9-2-1-6-17(21)10-11-22(24)32-23)16-31-25(28)18-7-5-8-20(14-18)33(29,30)26-12-3-4-13-26/h1-2,5-11,14-15H,3-4,12-13,16H2.
What are the key properties of (3-oxobenzo[f]chromen-1-yl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate?
(3-oxobenzo[f]chromen-1-yl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate has a molecular weight of 463.51 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxobenzo[f]chromen-1-yl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 2628448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).