(6S)-3-chloro-6-[(2R,4S)-2-methyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidin-1-yl]-5,6,7,8-tetrahydronaphthalene-1-carbonitrile

C24H27ClN2O3S — CID 172620605

IUPAC(6S)-3-chloro-6-[(2R,4S)-2-methyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidin-1-yl]-5,6,7,8-tetrahydronaphthalene-1-carbonitrile
SMILESC[C@@H]1C[C@H](COc2ccc(S(C)(=O)=O)cc2)CN1[C@H]1CCc2c(C#N)cc(Cl)cc2C1
InChIInChI=1S/C24H27ClN2O3S/c1-16-9-17(15-30-22-4-6-23(7-5-22)31(2,28)29)14-27(16)21-3-8-24-18(12-21)10-20(25)11-19(24)13-26/h4-7,10-11,16-17,21H,3,8-9,12,14-15H2,1-2H3/t16-,17+,21+/m1/s1
InChIKeyGTMBGZNKMZGKME-WWMYMODYSA-N
MW459.01 g/mol
LogP4.26
Rot. Bonds5

About (6S)-3-chloro-6-[(2R,4S)-2-methyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidin-1-yl]-5,6,7,8-tetrahydronaphthalene-1-carbonitrile

(6S)-3-chloro-6-[(2R,4S)-2-methyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidin-1-yl]-5,6,7,8-tetrahydronaphthalene-1-carbonitrile (PubChem CID 172620605) has the molecular formula C24H27ClN2O3S and a molecular weight of 459.01 g/mol. Its IUPAC name is (6S)-3-chloro-6-[(2R,4S)-2-methyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidin-1-yl]-5,6,7,8-tetrahydronaphthalene-1-carbonitrile.

Molecular Properties

Compound Name(6S)-3-chloro-6-[(2R,4S)-2-methyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidin-1-yl]-5,6,7,8-tetrahydronaphthalene-1-carbonitrile
PubChem CID172620605
Molecular FormulaC24H27ClN2O3S
Molecular Weight459.01 g/mol
Exact Mass458.14
IUPAC Name(6S)-3-chloro-6-[(2R,4S)-2-methyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidin-1-yl]-5,6,7,8-tetrahydronaphthalene-1-carbonitrile
SMILESC[C@@H]1C[C@H](COc2ccc(S(C)(=O)=O)cc2)CN1[C@H]1CCc2c(C#N)cc(Cl)cc2C1
InChIInChI=1S/C24H27ClN2O3S/c1-16-9-17(15-30-22-4-6-23(7-5-22)31(2,28)29)14-27(16)21-3-8-24-18(12-21)10-20(25)11-19(24)13-26/h4-7,10-11,16-17,21H,3,8-9,12,14-15H2,1-2H3/t16-,17+,21+/m1/s1
InChIKeyGTMBGZNKMZGKME-WWMYMODYSA-N
XLogP4.26
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.01
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (6S)-3-chloro-6-[(2R,4S)-2-methyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidin-1-yl]-5,6,7,8-tetrahydronaphthalene-1-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S)-3-chloro-6-[(2R,4S)-2-methyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidin-1-yl]-5,6,7,8-tetrahydronaphthalene-1-carbonitrile?
The IUPAC name of (6S)-3-chloro-6-[(2R,4S)-2-methyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidin-1-yl]-5,6,7,8-tetrahydronaphthalene-1-carbonitrile (CID 172620605) is (6S)-3-chloro-6-[(2R,4S)-2-methyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidin-1-yl]-5,6,7,8-tetrahydronaphthalene-1-carbonitrile.
What is the SMILES notation for (6S)-3-chloro-6-[(2R,4S)-2-methyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidin-1-yl]-5,6,7,8-tetrahydronaphthalene-1-carbonitrile?
The canonical SMILES for (6S)-3-chloro-6-[(2R,4S)-2-methyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidin-1-yl]-5,6,7,8-tetrahydronaphthalene-1-carbonitrile is C[C@@H]1C[C@H](COc2ccc(S(C)(=O)=O)cc2)CN1[C@H]1CCc2c(C#N)cc(Cl)cc2C1.
What is the InChIKey of (6S)-3-chloro-6-[(2R,4S)-2-methyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidin-1-yl]-5,6,7,8-tetrahydronaphthalene-1-carbonitrile?
The InChIKey is GTMBGZNKMZGKME-WWMYMODYSA-N. The full InChI is InChI=1S/C24H27ClN2O3S/c1-16-9-17(15-30-22-4-6-23(7-5-22)31(2,28)29)14-27(16)21-3-8-24-18(12-21)10-20(25)11-19(24)13-26/h4-7,10-11,16-17,21H,3,8-9,12,14-15H2,1-2H3/t16-,17+,21+/m1/s1.
What are the key properties of (6S)-3-chloro-6-[(2R,4S)-2-methyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidin-1-yl]-5,6,7,8-tetrahydronaphthalene-1-carbonitrile?
(6S)-3-chloro-6-[(2R,4S)-2-methyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidin-1-yl]-5,6,7,8-tetrahydronaphthalene-1-carbonitrile has a molecular weight of 459.01 g/mol, XLogP of 4.26, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-chloro-6-[(2R,4S)-2-methyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidin-1-yl]-5,6,7,8-tetrahydronaphthalene-1-carbonitrile is sourced from PubChem (CID 172620605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).