(3R)-1-(4-methylsulfanylbenzoyl)-N-propan-2-ylpyrrolidine-3-sulfonamide

C15H22N2O3S2 — CID 97085195

IUPAC(3R)-1-(4-methylsulfanylbenzoyl)-N-propan-2-ylpyrrolidine-3-sulfonamide
SMILESCSc1ccc(C(=O)N2CC[C@@H](S(=O)(=O)NC(C)C)C2)cc1
InChIInChI=1S/C15H22N2O3S2/c1-11(2)16-22(19,20)14-8-9-17(10-14)15(18)12-4-6-13(21-3)7-5-12/h4-7,11,14,16H,8-10H2,1-3H3/t14-/m1/s1
InChIKeyCMQDHJWWTUHLMR-CQSZACIVSA-N
MW342.49 g/mol
LogP1.95
Rot. Bonds5

About (3R)-1-(4-methylsulfanylbenzoyl)-N-propan-2-ylpyrrolidine-3-sulfonamide

(3R)-1-(4-methylsulfanylbenzoyl)-N-propan-2-ylpyrrolidine-3-sulfonamide (PubChem CID 97085195) has the molecular formula C15H22N2O3S2 and a molecular weight of 342.49 g/mol. Its IUPAC name is (3R)-1-(4-methylsulfanylbenzoyl)-N-propan-2-ylpyrrolidine-3-sulfonamide.

Molecular Properties

Compound Name(3R)-1-(4-methylsulfanylbenzoyl)-N-propan-2-ylpyrrolidine-3-sulfonamide
PubChem CID97085195
Molecular FormulaC15H22N2O3S2
Molecular Weight342.49 g/mol
Exact Mass342.11
IUPAC Name(3R)-1-(4-methylsulfanylbenzoyl)-N-propan-2-ylpyrrolidine-3-sulfonamide
SMILESCSc1ccc(C(=O)N2CC[C@@H](S(=O)(=O)NC(C)C)C2)cc1
InChIInChI=1S/C15H22N2O3S2/c1-11(2)16-22(19,20)14-8-9-17(10-14)15(18)12-4-6-13(21-3)7-5-12/h4-7,11,14,16H,8-10H2,1-3H3/t14-/m1/s1
InChIKeyCMQDHJWWTUHLMR-CQSZACIVSA-N
XLogP1.95
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.49
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-(4-methylsulfanylbenzoyl)-N-propan-2-ylpyrrolidine-3-sulfonamide?
The IUPAC name of (3R)-1-(4-methylsulfanylbenzoyl)-N-propan-2-ylpyrrolidine-3-sulfonamide (CID 97085195) is (3R)-1-(4-methylsulfanylbenzoyl)-N-propan-2-ylpyrrolidine-3-sulfonamide.
What is the SMILES notation for (3R)-1-(4-methylsulfanylbenzoyl)-N-propan-2-ylpyrrolidine-3-sulfonamide?
The canonical SMILES for (3R)-1-(4-methylsulfanylbenzoyl)-N-propan-2-ylpyrrolidine-3-sulfonamide is CSc1ccc(C(=O)N2CC[C@@H](S(=O)(=O)NC(C)C)C2)cc1.
What is the InChIKey of (3R)-1-(4-methylsulfanylbenzoyl)-N-propan-2-ylpyrrolidine-3-sulfonamide?
The InChIKey is CMQDHJWWTUHLMR-CQSZACIVSA-N. The full InChI is InChI=1S/C15H22N2O3S2/c1-11(2)16-22(19,20)14-8-9-17(10-14)15(18)12-4-6-13(21-3)7-5-12/h4-7,11,14,16H,8-10H2,1-3H3/t14-/m1/s1.
What are the key properties of (3R)-1-(4-methylsulfanylbenzoyl)-N-propan-2-ylpyrrolidine-3-sulfonamide?
(3R)-1-(4-methylsulfanylbenzoyl)-N-propan-2-ylpyrrolidine-3-sulfonamide has a molecular weight of 342.49 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(4-methylsulfanylbenzoyl)-N-propan-2-ylpyrrolidine-3-sulfonamide is sourced from PubChem (CID 97085195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).