(3S,4R)-3-(dimethylsulfamoylamino)-1-(2-phenylethyl)-4-propan-2-ylpyrrolidine

C17H29N3O2S — CID 72891795

IUPAC(3S,4R)-3-(dimethylsulfamoylamino)-1-(2-phenylethyl)-4-propan-2-ylpyrrolidine
SMILESCC(C)[C@@H]1CN(CCc2ccccc2)C[C@H]1NS(=O)(=O)N(C)C
InChIInChI=1S/C17H29N3O2S/c1-14(2)16-12-20(11-10-15-8-6-5-7-9-15)13-17(16)18-23(21,22)19(3)4/h5-9,14,16-18H,10-13H2,1-4H3/t16-,17+/m0/s1
InChIKeyNDMJBHSLDJZBRI-DLBZAZTESA-N
MW339.50 g/mol
LogP1.58
Rot. Bonds7

About (3S,4R)-3-(dimethylsulfamoylamino)-1-(2-phenylethyl)-4-propan-2-ylpyrrolidine

(3S,4R)-3-(dimethylsulfamoylamino)-1-(2-phenylethyl)-4-propan-2-ylpyrrolidine (PubChem CID 72891795) has the molecular formula C17H29N3O2S and a molecular weight of 339.50 g/mol. Its IUPAC name is (3S,4R)-3-(dimethylsulfamoylamino)-1-(2-phenylethyl)-4-propan-2-ylpyrrolidine.

Molecular Properties

Compound Name(3S,4R)-3-(dimethylsulfamoylamino)-1-(2-phenylethyl)-4-propan-2-ylpyrrolidine
PubChem CID72891795
Molecular FormulaC17H29N3O2S
Molecular Weight339.50 g/mol
Exact Mass339.20
IUPAC Name(3S,4R)-3-(dimethylsulfamoylamino)-1-(2-phenylethyl)-4-propan-2-ylpyrrolidine
SMILESCC(C)[C@@H]1CN(CCc2ccccc2)C[C@H]1NS(=O)(=O)N(C)C
InChIInChI=1S/C17H29N3O2S/c1-14(2)16-12-20(11-10-15-8-6-5-7-9-15)13-17(16)18-23(21,22)19(3)4/h5-9,14,16-18H,10-13H2,1-4H3/t16-,17+/m0/s1
InChIKeyNDMJBHSLDJZBRI-DLBZAZTESA-N
XLogP1.58
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.50
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-(dimethylsulfamoylamino)-1-(2-phenylethyl)-4-propan-2-ylpyrrolidine?
The IUPAC name of (3S,4R)-3-(dimethylsulfamoylamino)-1-(2-phenylethyl)-4-propan-2-ylpyrrolidine (CID 72891795) is (3S,4R)-3-(dimethylsulfamoylamino)-1-(2-phenylethyl)-4-propan-2-ylpyrrolidine.
What is the SMILES notation for (3S,4R)-3-(dimethylsulfamoylamino)-1-(2-phenylethyl)-4-propan-2-ylpyrrolidine?
The canonical SMILES for (3S,4R)-3-(dimethylsulfamoylamino)-1-(2-phenylethyl)-4-propan-2-ylpyrrolidine is CC(C)[C@@H]1CN(CCc2ccccc2)C[C@H]1NS(=O)(=O)N(C)C.
What is the InChIKey of (3S,4R)-3-(dimethylsulfamoylamino)-1-(2-phenylethyl)-4-propan-2-ylpyrrolidine?
The InChIKey is NDMJBHSLDJZBRI-DLBZAZTESA-N. The full InChI is InChI=1S/C17H29N3O2S/c1-14(2)16-12-20(11-10-15-8-6-5-7-9-15)13-17(16)18-23(21,22)19(3)4/h5-9,14,16-18H,10-13H2,1-4H3/t16-,17+/m0/s1.
What are the key properties of (3S,4R)-3-(dimethylsulfamoylamino)-1-(2-phenylethyl)-4-propan-2-ylpyrrolidine?
(3S,4R)-3-(dimethylsulfamoylamino)-1-(2-phenylethyl)-4-propan-2-ylpyrrolidine has a molecular weight of 339.50 g/mol, XLogP of 1.58, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-(dimethylsulfamoylamino)-1-(2-phenylethyl)-4-propan-2-ylpyrrolidine is sourced from PubChem (CID 72891795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).