2-chloro-5-[(1S)-2-methylsulfonyl-1-[(3R)-pyrrolidin-3-yl]ethoxy]benzonitrile

C14H17ClN2O3S — CID 66974789

IUPAC2-chloro-5-[(1S)-2-methylsulfonyl-1-[(3R)-pyrrolidin-3-yl]ethoxy]benzonitrile
SMILESCS(=O)(=O)C[C@@H](Oc1ccc(Cl)c(C#N)c1)[C@@H]1CCNC1
InChIInChI=1S/C14H17ClN2O3S/c1-21(18,19)9-14(10-4-5-17-8-10)20-12-2-3-13(15)11(6-12)7-16/h2-3,6,10,14,17H,4-5,8-9H2,1H3/t10-,14-/m1/s1
InChIKeyDYCGWRPPPBAHML-QMTHXVAHSA-N
MW328.82 g/mol
LogP1.61
Rot. Bonds5

About 2-chloro-5-[(1S)-2-methylsulfonyl-1-[(3R)-pyrrolidin-3-yl]ethoxy]benzonitrile

2-chloro-5-[(1S)-2-methylsulfonyl-1-[(3R)-pyrrolidin-3-yl]ethoxy]benzonitrile (PubChem CID 66974789) has the molecular formula C14H17ClN2O3S and a molecular weight of 328.82 g/mol. Its IUPAC name is 2-chloro-5-[(1S)-2-methylsulfonyl-1-[(3R)-pyrrolidin-3-yl]ethoxy]benzonitrile.

Molecular Properties

Compound Name2-chloro-5-[(1S)-2-methylsulfonyl-1-[(3R)-pyrrolidin-3-yl]ethoxy]benzonitrile
PubChem CID66974789
Molecular FormulaC14H17ClN2O3S
Molecular Weight328.82 g/mol
Exact Mass328.06
IUPAC Name2-chloro-5-[(1S)-2-methylsulfonyl-1-[(3R)-pyrrolidin-3-yl]ethoxy]benzonitrile
SMILESCS(=O)(=O)C[C@@H](Oc1ccc(Cl)c(C#N)c1)[C@@H]1CCNC1
InChIInChI=1S/C14H17ClN2O3S/c1-21(18,19)9-14(10-4-5-17-8-10)20-12-2-3-13(15)11(6-12)7-16/h2-3,6,10,14,17H,4-5,8-9H2,1H3/t10-,14-/m1/s1
InChIKeyDYCGWRPPPBAHML-QMTHXVAHSA-N
XLogP1.61
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.82
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(1R)-2-methylsulfonyl-1-(4-nitrophenoxy)ethyl]pyrrolidine
CID 66974899
(3S)-3-[(1S)-2-methylsulfonyl-1-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidine;hydrate
CID 66974891
(3S)-3-[(1S)-2-methylsulfonyl-1-[4-(trifluoromethoxy)phenoxy]ethyl]pyrrolidine
CID 66974872
3-[(1S)-2-methylsulfonyl-1-[(3R)-pyrrolidin-3-yl]ethoxy]-2-(trifluoromethyl)benzonitrile
CID 71744689
5-[(1S)-2-methylsulfonyl-1-[(3S)-pyrrolidin-3-yl]ethoxy]-2-(trifluoromethyl)pyridine
CID 66975215
3-[(1R)-3-methylsulfonyl-1-[4-(trifluoromethyl)phenoxy]propyl]pyrrolidine
CID 56960764
4-chloro-3-cyano-N-methyl-N-pyrrolidin-3-ylbenzenesulfonamide
CID 119978766
(2S)-N,N-dimethyl-2-pyrrolidin-3-yl-2-[4-(trifluoromethyl)phenoxy]ethanesulfonamide
CID 67777056
3-[(1R)-1-(3,5-dichlorophenoxy)propyl]pyrrolidine
CID 66891634
(3S)-3-[(1S)-1-(3,5-dichlorophenoxy)propyl]pyrrolidine
CID 66892286
3-[1-(4-methylphenoxy)propyl]pyrrolidine
CID 173284733
3-[(1S)-1-(4-chloro-3,5-dimethylphenoxy)propyl]pyrrolidine
CID 66892676

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[(1S)-2-methylsulfonyl-1-[(3R)-pyrrolidin-3-yl]ethoxy]benzonitrile?
The IUPAC name of 2-chloro-5-[(1S)-2-methylsulfonyl-1-[(3R)-pyrrolidin-3-yl]ethoxy]benzonitrile (CID 66974789) is 2-chloro-5-[(1S)-2-methylsulfonyl-1-[(3R)-pyrrolidin-3-yl]ethoxy]benzonitrile.
What is the SMILES notation for 2-chloro-5-[(1S)-2-methylsulfonyl-1-[(3R)-pyrrolidin-3-yl]ethoxy]benzonitrile?
The canonical SMILES for 2-chloro-5-[(1S)-2-methylsulfonyl-1-[(3R)-pyrrolidin-3-yl]ethoxy]benzonitrile is CS(=O)(=O)C[C@@H](Oc1ccc(Cl)c(C#N)c1)[C@@H]1CCNC1.
What is the InChIKey of 2-chloro-5-[(1S)-2-methylsulfonyl-1-[(3R)-pyrrolidin-3-yl]ethoxy]benzonitrile?
The InChIKey is DYCGWRPPPBAHML-QMTHXVAHSA-N. The full InChI is InChI=1S/C14H17ClN2O3S/c1-21(18,19)9-14(10-4-5-17-8-10)20-12-2-3-13(15)11(6-12)7-16/h2-3,6,10,14,17H,4-5,8-9H2,1H3/t10-,14-/m1/s1.
What are the key properties of 2-chloro-5-[(1S)-2-methylsulfonyl-1-[(3R)-pyrrolidin-3-yl]ethoxy]benzonitrile?
2-chloro-5-[(1S)-2-methylsulfonyl-1-[(3R)-pyrrolidin-3-yl]ethoxy]benzonitrile has a molecular weight of 328.82 g/mol, XLogP of 1.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[(1S)-2-methylsulfonyl-1-[(3R)-pyrrolidin-3-yl]ethoxy]benzonitrile is sourced from PubChem (CID 66974789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).