(3S)-1-[(3,5-dichlorophenyl)methylsulfonyl]pyrrolidin-3-amine;hydrochloride

C11H15Cl3N2O2S — CID 167960398

IUPAC(3S)-1-[(3,5-dichlorophenyl)methylsulfonyl]pyrrolidin-3-amine;hydrochloride
SMILESCl.N[C@H]1CCN(S(=O)(=O)Cc2cc(Cl)cc(Cl)c2)C1
InChIInChI=1S/C11H14Cl2N2O2S.ClH/c12-9-3-8(4-10(13)5-9)7-18(16,17)15-2-1-11(14)6-15;/h3-5,11H,1-2,6-7,14H2;1H/t11-;/m0./s1
InChIKeyJRIUYVBXNQHBQG-MERQFXBCSA-N
MW345.68 g/mol
LogP2.28
Rot. Bonds3

About (3S)-1-[(3,5-dichlorophenyl)methylsulfonyl]pyrrolidin-3-amine;hydrochloride

(3S)-1-[(3,5-dichlorophenyl)methylsulfonyl]pyrrolidin-3-amine;hydrochloride (PubChem CID 167960398) has the molecular formula C11H15Cl3N2O2S and a molecular weight of 345.68 g/mol. Its IUPAC name is (3S)-1-[(3,5-dichlorophenyl)methylsulfonyl]pyrrolidin-3-amine;hydrochloride.

Molecular Properties

Compound Name(3S)-1-[(3,5-dichlorophenyl)methylsulfonyl]pyrrolidin-3-amine;hydrochloride
PubChem CID167960398
Molecular FormulaC11H15Cl3N2O2S
Molecular Weight345.68 g/mol
Exact Mass343.99
IUPAC Name(3S)-1-[(3,5-dichlorophenyl)methylsulfonyl]pyrrolidin-3-amine;hydrochloride
SMILESCl.N[C@H]1CCN(S(=O)(=O)Cc2cc(Cl)cc(Cl)c2)C1
InChIInChI=1S/C11H14Cl2N2O2S.ClH/c12-9-3-8(4-10(13)5-9)7-18(16,17)15-2-1-11(14)6-15;/h3-5,11H,1-2,6-7,14H2;1H/t11-;/m0./s1
InChIKeyJRIUYVBXNQHBQG-MERQFXBCSA-N
XLogP2.28
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.68
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-[(3,5-dichlorophenyl)methylsulfonyl]piperidin-4-yl]ethanamine
CID 119974717
1-[(3,4-dichlorophenyl)methylsulfonyl]piperidin-3-amine;hydrochloride
CID 119959718
(3R)-1-(2,4,6-trichlorophenyl)sulfonylpyrrolidin-3-amine
CID 115301799
1-[1-[(3,5-dichlorophenyl)methylsulfonyl]piperidin-3-yl]-N-methylmethanamine
CID 119961026
3-[1-[(3,5-dichlorophenyl)methylsulfonyl]piperidin-4-yl]oxypropan-1-amine;hydrochloride
CID 119992532
3-[(3-aminopyrrolidin-1-yl)sulfonylmethyl]benzoic acid
CID 62067855
2-[[1-[(3,5-dichlorophenyl)methylsulfonyl]piperidin-3-yl]methylamino]acetic acid
CID 120727058
(3S)-1-(3-chlorophenyl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 119993468
1-(3-chlorophenyl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 119971605
methyl 3-[[(3R)-3-aminopyrrolidin-1-yl]sulfonylmethyl]benzoate;hydrochloride
CID 119962906
1-[(3S)-3-aminopyrrolidin-1-yl]-2-(3,5-dichlorophenyl)ethanone;hydrochloride
CID 176516407
1-[(3,5-dichlorophenyl)methyl]pyrrolidin-3-amine
CID 62068422

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(3,5-dichlorophenyl)methylsulfonyl]pyrrolidin-3-amine;hydrochloride?
The IUPAC name of (3S)-1-[(3,5-dichlorophenyl)methylsulfonyl]pyrrolidin-3-amine;hydrochloride (CID 167960398) is (3S)-1-[(3,5-dichlorophenyl)methylsulfonyl]pyrrolidin-3-amine;hydrochloride.
What is the SMILES notation for (3S)-1-[(3,5-dichlorophenyl)methylsulfonyl]pyrrolidin-3-amine;hydrochloride?
The canonical SMILES for (3S)-1-[(3,5-dichlorophenyl)methylsulfonyl]pyrrolidin-3-amine;hydrochloride is Cl.N[C@H]1CCN(S(=O)(=O)Cc2cc(Cl)cc(Cl)c2)C1.
What is the InChIKey of (3S)-1-[(3,5-dichlorophenyl)methylsulfonyl]pyrrolidin-3-amine;hydrochloride?
The InChIKey is JRIUYVBXNQHBQG-MERQFXBCSA-N. The full InChI is InChI=1S/C11H14Cl2N2O2S.ClH/c12-9-3-8(4-10(13)5-9)7-18(16,17)15-2-1-11(14)6-15;/h3-5,11H,1-2,6-7,14H2;1H/t11-;/m0./s1.
What are the key properties of (3S)-1-[(3,5-dichlorophenyl)methylsulfonyl]pyrrolidin-3-amine;hydrochloride?
(3S)-1-[(3,5-dichlorophenyl)methylsulfonyl]pyrrolidin-3-amine;hydrochloride has a molecular weight of 345.68 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(3,5-dichlorophenyl)methylsulfonyl]pyrrolidin-3-amine;hydrochloride is sourced from PubChem (CID 167960398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).