(3,5-dimethylphenyl) 4-pyrrolidin-1-ylsulfonylbenzoate

C19H21NO4S — CID 9097380

IUPAC(3,5-dimethylphenyl) 4-pyrrolidin-1-ylsulfonylbenzoate
SMILESCc1cc(C)cc(OC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c1
InChIInChI=1S/C19H21NO4S/c1-14-11-15(2)13-17(12-14)24-19(21)16-5-7-18(8-6-16)25(22,23)20-9-3-4-10-20/h5-8,11-13H,3-4,9-10H2,1-2H3
InChIKeyRZKCHEZMTBKUDT-UHFFFAOYSA-N
MW359.45 g/mol
LogP3.31
Rot. Bonds4

About (3,5-dimethylphenyl) 4-pyrrolidin-1-ylsulfonylbenzoate

(3,5-dimethylphenyl) 4-pyrrolidin-1-ylsulfonylbenzoate (PubChem CID 9097380) has the molecular formula C19H21NO4S and a molecular weight of 359.45 g/mol. Its IUPAC name is (3,5-dimethylphenyl) 4-pyrrolidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name(3,5-dimethylphenyl) 4-pyrrolidin-1-ylsulfonylbenzoate
PubChem CID9097380
Molecular FormulaC19H21NO4S
Molecular Weight359.45 g/mol
Exact Mass359.12
IUPAC Name(3,5-dimethylphenyl) 4-pyrrolidin-1-ylsulfonylbenzoate
SMILESCc1cc(C)cc(OC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c1
InChIInChI=1S/C19H21NO4S/c1-14-11-15(2)13-17(12-14)24-19(21)16-5-7-18(8-6-16)25(22,23)20-9-3-4-10-20/h5-8,11-13H,3-4,9-10H2,1-2H3
InChIKeyRZKCHEZMTBKUDT-UHFFFAOYSA-N
XLogP3.31
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-piperidin-1-ylsulfonylbenzoate
CID 1428549
ethyl 4-piperidin-1-ylsulfonylbenzoate
CID 1077892
(4-cyanophenyl) 4-(azepan-1-ylsulfonyl)benzoate
CID 2679350
(4-tert-butyl-2-methylphenyl) 4-(azepan-1-ylsulfonyl)benzoate
CID 7920660
(3-nitrophenyl) 4-pyrrolidin-1-ylsulfonylbenzoate
CID 4812746
2-(3-methylphenoxy)ethyl 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2553590
N-(3,5-dimethylphenyl)-4-piperidin-1-ylsulfonylbenzamide
CID 2710141
[4-(2-methoxyethyl)phenyl] 4-(azepan-1-ylsulfonyl)benzoate
CID 8867436
[4-(4-cyanophenyl)phenyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 4009983
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2553685
(4-methylphenyl)methyl 4-(azepan-1-ylsulfonyl)benzoate
CID 2557835
(4-acetylphenyl) 3-pyrrolidin-1-ylsulfonylbenzoate
CID 3915580

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethylphenyl) 4-pyrrolidin-1-ylsulfonylbenzoate?
The IUPAC name of (3,5-dimethylphenyl) 4-pyrrolidin-1-ylsulfonylbenzoate (CID 9097380) is (3,5-dimethylphenyl) 4-pyrrolidin-1-ylsulfonylbenzoate.
What is the SMILES notation for (3,5-dimethylphenyl) 4-pyrrolidin-1-ylsulfonylbenzoate?
The canonical SMILES for (3,5-dimethylphenyl) 4-pyrrolidin-1-ylsulfonylbenzoate is Cc1cc(C)cc(OC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c1.
What is the InChIKey of (3,5-dimethylphenyl) 4-pyrrolidin-1-ylsulfonylbenzoate?
The InChIKey is RZKCHEZMTBKUDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4S/c1-14-11-15(2)13-17(12-14)24-19(21)16-5-7-18(8-6-16)25(22,23)20-9-3-4-10-20/h5-8,11-13H,3-4,9-10H2,1-2H3.
What are the key properties of (3,5-dimethylphenyl) 4-pyrrolidin-1-ylsulfonylbenzoate?
(3,5-dimethylphenyl) 4-pyrrolidin-1-ylsulfonylbenzoate has a molecular weight of 359.45 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethylphenyl) 4-pyrrolidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 9097380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).