2-chloro-5-[(3R)-3-[ethyl(methyl)amino]pyrrolidin-1-yl]sulfonylbenzonitrile

C14H18ClN3O2S — CID 99799665

IUPAC2-chloro-5-[(3R)-3-[ethyl(methyl)amino]pyrrolidin-1-yl]sulfonylbenzonitrile
SMILESCCN(C)[C@@H]1CCN(S(=O)(=O)c2ccc(Cl)c(C#N)c2)C1
InChIInChI=1S/C14H18ClN3O2S/c1-3-17(2)12-6-7-18(10-12)21(19,20)13-4-5-14(15)11(8-13)9-16/h4-5,8,12H,3,6-7,10H2,1-2H3/t12-/m1/s1
InChIKeyPTRHDDBKYRSXEL-GFCCVEGCSA-N
MW327.84 g/mol
LogP1.93
Rot. Bonds4

About 2-chloro-5-[(3R)-3-[ethyl(methyl)amino]pyrrolidin-1-yl]sulfonylbenzonitrile

2-chloro-5-[(3R)-3-[ethyl(methyl)amino]pyrrolidin-1-yl]sulfonylbenzonitrile (PubChem CID 99799665) has the molecular formula C14H18ClN3O2S and a molecular weight of 327.84 g/mol. Its IUPAC name is 2-chloro-5-[(3R)-3-[ethyl(methyl)amino]pyrrolidin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name2-chloro-5-[(3R)-3-[ethyl(methyl)amino]pyrrolidin-1-yl]sulfonylbenzonitrile
PubChem CID99799665
Molecular FormulaC14H18ClN3O2S
Molecular Weight327.84 g/mol
Exact Mass327.08
IUPAC Name2-chloro-5-[(3R)-3-[ethyl(methyl)amino]pyrrolidin-1-yl]sulfonylbenzonitrile
SMILESCCN(C)[C@@H]1CCN(S(=O)(=O)c2ccc(Cl)c(C#N)c2)C1
InChIInChI=1S/C14H18ClN3O2S/c1-3-17(2)12-6-7-18(10-12)21(19,20)13-4-5-14(15)11(8-13)9-16/h4-5,8,12H,3,6-7,10H2,1-2H3/t12-/m1/s1
InChIKeyPTRHDDBKYRSXEL-GFCCVEGCSA-N
XLogP1.93
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.84
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-5-(3-ethylpiperidin-1-yl)sulfonylbenzonitrile
CID 47304465
2-chloro-4-[3-(dimethylamino)piperidin-1-yl]sulfonylbenzonitrile
CID 115619694
2-chloro-4-(3-ethylpiperidin-1-yl)sulfonylbenzonitrile
CID 47206307
4-[3-(diethylamino)pyrrolidin-1-yl]sulfonylbenzonitrile
CID 63513521
1-(3-chloro-4-cyanophenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 115776583
2-chloro-4-[4-(methylaminomethyl)piperidin-1-yl]sulfonylbenzonitrile
CID 115752381
dimethyl 5-[(3R)-3-[ethyl(methyl)amino]pyrrolidin-1-yl]sulfonylbenzene-1,3-dicarboxylate
CID 99799663
2-chloro-5-[4-ethyl-3-(1H-imidazol-2-yl)piperazin-1-yl]sulfonylbenzonitrile
CID 128997381
2-fluoro-5-(3-propylpyrrolidin-1-yl)sulfonylbenzonitrile
CID 115667524
4-chloro-3-cyano-N-methyl-N-pyrrolidin-3-ylbenzenesulfonamide
CID 119978766
2-chloro-4-[3-(methylaminomethyl)piperidin-1-yl]sulfonylbenzonitrile;hydrochloride
CID 119961304
2-chloro-4-[4-(4-methylbenzoyl)piperidin-1-yl]sulfonylbenzonitrile
CID 55914969

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[(3R)-3-[ethyl(methyl)amino]pyrrolidin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 2-chloro-5-[(3R)-3-[ethyl(methyl)amino]pyrrolidin-1-yl]sulfonylbenzonitrile (CID 99799665) is 2-chloro-5-[(3R)-3-[ethyl(methyl)amino]pyrrolidin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 2-chloro-5-[(3R)-3-[ethyl(methyl)amino]pyrrolidin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 2-chloro-5-[(3R)-3-[ethyl(methyl)amino]pyrrolidin-1-yl]sulfonylbenzonitrile is CCN(C)[C@@H]1CCN(S(=O)(=O)c2ccc(Cl)c(C#N)c2)C1.
What is the InChIKey of 2-chloro-5-[(3R)-3-[ethyl(methyl)amino]pyrrolidin-1-yl]sulfonylbenzonitrile?
The InChIKey is PTRHDDBKYRSXEL-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H18ClN3O2S/c1-3-17(2)12-6-7-18(10-12)21(19,20)13-4-5-14(15)11(8-13)9-16/h4-5,8,12H,3,6-7,10H2,1-2H3/t12-/m1/s1.
What are the key properties of 2-chloro-5-[(3R)-3-[ethyl(methyl)amino]pyrrolidin-1-yl]sulfonylbenzonitrile?
2-chloro-5-[(3R)-3-[ethyl(methyl)amino]pyrrolidin-1-yl]sulfonylbenzonitrile has a molecular weight of 327.84 g/mol, XLogP of 1.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[(3R)-3-[ethyl(methyl)amino]pyrrolidin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 99799665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).