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

C17H27ClN4O2S — CID 154899077

IUPAC(3R,4S)-1-[(4-cyanophenyl)methyl]-3-(dimethylsulfamoylamino)-4-propylpyrrolidine;hydrochloride
SMILESCCC[C@H]1CN(Cc2ccc(C#N)cc2)C[C@@H]1NS(=O)(=O)N(C)C.Cl
InChIInChI=1S/C17H26N4O2S.ClH/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;1H/t16-,17-;/m0./s1
InChIKeyOEIZAXAVGPWWSU-QJHJCNPRSA-N
MW386.95 g/mol
LogP1.98
Rot. Bonds7

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

(3R,4S)-1-[(4-cyanophenyl)methyl]-3-(dimethylsulfamoylamino)-4-propylpyrrolidine;hydrochloride (PubChem CID 154899077) has the molecular formula C17H27ClN4O2S and a molecular weight of 386.95 g/mol. Its IUPAC name is (3R,4S)-1-[(4-cyanophenyl)methyl]-3-(dimethylsulfamoylamino)-4-propylpyrrolidine;hydrochloride.

Molecular Properties

Compound Name(3R,4S)-1-[(4-cyanophenyl)methyl]-3-(dimethylsulfamoylamino)-4-propylpyrrolidine;hydrochloride
PubChem CID154899077
Molecular FormulaC17H27ClN4O2S
Molecular Weight386.95 g/mol
Exact Mass386.15
IUPAC Name(3R,4S)-1-[(4-cyanophenyl)methyl]-3-(dimethylsulfamoylamino)-4-propylpyrrolidine;hydrochloride
SMILESCCC[C@H]1CN(Cc2ccc(C#N)cc2)C[C@@H]1NS(=O)(=O)N(C)C.Cl
InChIInChI=1S/C17H26N4O2S.ClH/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;1H/t16-,17-;/m0./s1
InChIKeyOEIZAXAVGPWWSU-QJHJCNPRSA-N
XLogP1.98
TPSA76.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.95
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-[(4-cyanophenyl)methyl]-3-(dimethylsulfamoylamino)-4-propylpyrrolidine;hydrochloride?
The IUPAC name of (3R,4S)-1-[(4-cyanophenyl)methyl]-3-(dimethylsulfamoylamino)-4-propylpyrrolidine;hydrochloride (CID 154899077) is (3R,4S)-1-[(4-cyanophenyl)methyl]-3-(dimethylsulfamoylamino)-4-propylpyrrolidine;hydrochloride.
What is the SMILES notation for (3R,4S)-1-[(4-cyanophenyl)methyl]-3-(dimethylsulfamoylamino)-4-propylpyrrolidine;hydrochloride?
The canonical SMILES for (3R,4S)-1-[(4-cyanophenyl)methyl]-3-(dimethylsulfamoylamino)-4-propylpyrrolidine;hydrochloride is CCC[C@H]1CN(Cc2ccc(C#N)cc2)C[C@@H]1NS(=O)(=O)N(C)C.Cl.
What is the InChIKey of (3R,4S)-1-[(4-cyanophenyl)methyl]-3-(dimethylsulfamoylamino)-4-propylpyrrolidine;hydrochloride?
The InChIKey is OEIZAXAVGPWWSU-QJHJCNPRSA-N. The full InChI is InChI=1S/C17H26N4O2S.ClH/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;1H/t16-,17-;/m0./s1.
What are the key properties of (3R,4S)-1-[(4-cyanophenyl)methyl]-3-(dimethylsulfamoylamino)-4-propylpyrrolidine;hydrochloride?
(3R,4S)-1-[(4-cyanophenyl)methyl]-3-(dimethylsulfamoylamino)-4-propylpyrrolidine;hydrochloride has a molecular weight of 386.95 g/mol, XLogP of 1.98, 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;hydrochloride is sourced from PubChem (CID 154899077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).