(3R,4S)-N-benzyl-3-(dimethylamino)-N-methyl-4-propan-2-ylpyrrolidine-1-sulfonamide

C17H29N3O2S — CID 164629694

IUPAC(3R,4S)-N-benzyl-3-(dimethylamino)-N-methyl-4-propan-2-ylpyrrolidine-1-sulfonamide
SMILESCC(C)[C@H]1CN(S(=O)(=O)N(C)Cc2ccccc2)C[C@@H]1N(C)C
InChIInChI=1S/C17H29N3O2S/c1-14(2)16-12-20(13-17(16)18(3)4)23(21,22)19(5)11-15-9-7-6-8-10-15/h6-10,14,16-17H,11-13H2,1-5H3/t16-,17+/m1/s1
InChIKeyGWLRRBBZSONLEJ-SJORKVTESA-N
MW339.51 g/mol
LogP1.88
Rot. Bonds6

About (3R,4S)-N-benzyl-3-(dimethylamino)-N-methyl-4-propan-2-ylpyrrolidine-1-sulfonamide

(3R,4S)-N-benzyl-3-(dimethylamino)-N-methyl-4-propan-2-ylpyrrolidine-1-sulfonamide (PubChem CID 164629694) has the molecular formula C17H29N3O2S and a molecular weight of 339.51 g/mol. Its IUPAC name is (3R,4S)-N-benzyl-3-(dimethylamino)-N-methyl-4-propan-2-ylpyrrolidine-1-sulfonamide.

Molecular Properties

Compound Name(3R,4S)-N-benzyl-3-(dimethylamino)-N-methyl-4-propan-2-ylpyrrolidine-1-sulfonamide
PubChem CID164629694
Molecular FormulaC17H29N3O2S
Molecular Weight339.51 g/mol
Exact Mass339.20
IUPAC Name(3R,4S)-N-benzyl-3-(dimethylamino)-N-methyl-4-propan-2-ylpyrrolidine-1-sulfonamide
SMILESCC(C)[C@H]1CN(S(=O)(=O)N(C)Cc2ccccc2)C[C@@H]1N(C)C
InChIInChI=1S/C17H29N3O2S/c1-14(2)16-12-20(13-17(16)18(3)4)23(21,22)19(5)11-15-9-7-6-8-10-15/h6-10,14,16-17H,11-13H2,1-5H3/t16-,17+/m1/s1
InChIKeyGWLRRBBZSONLEJ-SJORKVTESA-N
XLogP1.88
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.51
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-benzyl-3-(dimethylamino)-N-methyl-4-propan-2-ylpyrrolidine-1-sulfonamide?
The IUPAC name of (3R,4S)-N-benzyl-3-(dimethylamino)-N-methyl-4-propan-2-ylpyrrolidine-1-sulfonamide (CID 164629694) is (3R,4S)-N-benzyl-3-(dimethylamino)-N-methyl-4-propan-2-ylpyrrolidine-1-sulfonamide.
What is the SMILES notation for (3R,4S)-N-benzyl-3-(dimethylamino)-N-methyl-4-propan-2-ylpyrrolidine-1-sulfonamide?
The canonical SMILES for (3R,4S)-N-benzyl-3-(dimethylamino)-N-methyl-4-propan-2-ylpyrrolidine-1-sulfonamide is CC(C)[C@H]1CN(S(=O)(=O)N(C)Cc2ccccc2)C[C@@H]1N(C)C.
What is the InChIKey of (3R,4S)-N-benzyl-3-(dimethylamino)-N-methyl-4-propan-2-ylpyrrolidine-1-sulfonamide?
The InChIKey is GWLRRBBZSONLEJ-SJORKVTESA-N. The full InChI is InChI=1S/C17H29N3O2S/c1-14(2)16-12-20(13-17(16)18(3)4)23(21,22)19(5)11-15-9-7-6-8-10-15/h6-10,14,16-17H,11-13H2,1-5H3/t16-,17+/m1/s1.
What are the key properties of (3R,4S)-N-benzyl-3-(dimethylamino)-N-methyl-4-propan-2-ylpyrrolidine-1-sulfonamide?
(3R,4S)-N-benzyl-3-(dimethylamino)-N-methyl-4-propan-2-ylpyrrolidine-1-sulfonamide has a molecular weight of 339.51 g/mol, XLogP of 1.88, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-benzyl-3-(dimethylamino)-N-methyl-4-propan-2-ylpyrrolidine-1-sulfonamide is sourced from PubChem (CID 164629694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).