(3R,4S)-1-[(4-cyanophenyl)methyl]-3-(dimethylsulfamoylamino)-4-propylpyrrolidine

C17H26N4O2S — CID 72904449

IUPAC(3R,4S)-1-[(4-cyanophenyl)methyl]-3-(dimethylsulfamoylamino)-4-propylpyrrolidine
SMILESCCC[C@H]1CN(Cc2ccc(C#N)cc2)C[C@@H]1NS(=O)(=O)N(C)C
InChIInChI=1S/C17H26N4O2S/c1-4-5-16-12-21(11-15-8-6-14(10-18)7-9-15)13-17(16)19-24(22,23)20(2)3/h6-9,16-17,19H,4-5,11-13H2,1-3H3/t16-,17-/m0/s1
InChIKeyYWGAAMALTVBGCI-IRXDYDNUSA-N
MW350.49 g/mol
LogP1.55
Rot. Bonds7

About (3R,4S)-1-[(4-cyanophenyl)methyl]-3-(dimethylsulfamoylamino)-4-propylpyrrolidine

(3R,4S)-1-[(4-cyanophenyl)methyl]-3-(dimethylsulfamoylamino)-4-propylpyrrolidine (PubChem CID 72904449) has the molecular formula C17H26N4O2S and a molecular weight of 350.49 g/mol. Its IUPAC name is (3R,4S)-1-[(4-cyanophenyl)methyl]-3-(dimethylsulfamoylamino)-4-propylpyrrolidine.

Molecular Properties

Compound Name(3R,4S)-1-[(4-cyanophenyl)methyl]-3-(dimethylsulfamoylamino)-4-propylpyrrolidine
PubChem CID72904449
Molecular FormulaC17H26N4O2S
Molecular Weight350.49 g/mol
Exact Mass350.18
IUPAC Name(3R,4S)-1-[(4-cyanophenyl)methyl]-3-(dimethylsulfamoylamino)-4-propylpyrrolidine
SMILESCCC[C@H]1CN(Cc2ccc(C#N)cc2)C[C@@H]1NS(=O)(=O)N(C)C
InChIInChI=1S/C17H26N4O2S/c1-4-5-16-12-21(11-15-8-6-14(10-18)7-9-15)13-17(16)19-24(22,23)20(2)3/h6-9,16-17,19H,4-5,11-13H2,1-3H3/t16-,17-/m0/s1
InChIKeyYWGAAMALTVBGCI-IRXDYDNUSA-N
XLogP1.55
TPSA76.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.49
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[4-(2-Methylpropyl)phenyl]methyl]-1,2,5-thiadiazolidine 1,1-dioxide
CID 56668914
1-Benzyl-4-methylpyrrolidin-3-amine
CID 14211241
1-((4-Methylphenyl)methyl)pyrrolidin-3-amine
CID 23115761
2-[(1-Benzylpiperidin-3-yl)methyl]-1,2,5-thiadiazolidine 1,1-dioxide
CID 56658397
2-[(4-Butylphenyl)methyl]-1,2,5-thiadiazolidine 1,1-dioxide
CID 56661656
2-[(4-Propylphenyl)methyl]-1,2,5-thiadiazolidine 1,1-dioxide
CID 56682394
4-[[2-[Cyclopropyl(propan-2-yl)amino]ethylamino]methyl]benzonitrile
CID 56827354
N-[rel-(3R,4S)-1-(2-cyanobenzyl)-4-propyl-3-pyrrolidinyl]methanesulfonamide hydrochloride
CID 72839442
(3R*,4S*)-3-amino-N-benzyl-4-cyclopropyl-N-methylpyrrolidine-1-sulfonamide
CID 72880787
(3R*,4S*)-3-amino-N-benzyl-N-methyl-4-propyl-1-pyrrolidinesulfonamide
CID 72929711
1-Benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-amine
CID 91910927
N-{1-Benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-YL}ethane-1-sulfonamide
CID 91922841

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-[(4-cyanophenyl)methyl]-3-(dimethylsulfamoylamino)-4-propylpyrrolidine?
The IUPAC name of (3R,4S)-1-[(4-cyanophenyl)methyl]-3-(dimethylsulfamoylamino)-4-propylpyrrolidine (CID 72904449) is (3R,4S)-1-[(4-cyanophenyl)methyl]-3-(dimethylsulfamoylamino)-4-propylpyrrolidine.
What is the SMILES notation for (3R,4S)-1-[(4-cyanophenyl)methyl]-3-(dimethylsulfamoylamino)-4-propylpyrrolidine?
The canonical SMILES for (3R,4S)-1-[(4-cyanophenyl)methyl]-3-(dimethylsulfamoylamino)-4-propylpyrrolidine is CCC[C@H]1CN(Cc2ccc(C#N)cc2)C[C@@H]1NS(=O)(=O)N(C)C.
What is the InChIKey of (3R,4S)-1-[(4-cyanophenyl)methyl]-3-(dimethylsulfamoylamino)-4-propylpyrrolidine?
The InChIKey is YWGAAMALTVBGCI-IRXDYDNUSA-N. The full InChI is InChI=1S/C17H26N4O2S/c1-4-5-16-12-21(11-15-8-6-14(10-18)7-9-15)13-17(16)19-24(22,23)20(2)3/h6-9,16-17,19H,4-5,11-13H2,1-3H3/t16-,17-/m0/s1.
What are the key properties of (3R,4S)-1-[(4-cyanophenyl)methyl]-3-(dimethylsulfamoylamino)-4-propylpyrrolidine?
(3R,4S)-1-[(4-cyanophenyl)methyl]-3-(dimethylsulfamoylamino)-4-propylpyrrolidine has a molecular weight of 350.49 g/mol, XLogP of 1.55, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-[(4-cyanophenyl)methyl]-3-(dimethylsulfamoylamino)-4-propylpyrrolidine is sourced from PubChem (CID 72904449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).