(2R)-1-(4-methylphenyl)sulfonyl-N-[[(3R)-1-methylpiperidin-3-yl]methyl]propan-2-amine

C17H28N2O2S — CID 99822457

IUPAC(2R)-1-(4-methylphenyl)sulfonyl-N-[[(3R)-1-methylpiperidin-3-yl]methyl]propan-2-amine
SMILESCc1ccc(S(=O)(=O)C[C@@H](C)NC[C@H]2CCCN(C)C2)cc1
InChIInChI=1S/C17H28N2O2S/c1-14-6-8-17(9-7-14)22(20,21)13-15(2)18-11-16-5-4-10-19(3)12-16/h6-9,15-16,18H,4-5,10-13H2,1-3H3/t15-,16-/m1/s1
InChIKeyMKWYNDLQRWKLLS-HZPDHXFCSA-N
MW324.49 g/mol
LogP2.09
Rot. Bonds6

About (2R)-1-(4-methylphenyl)sulfonyl-N-[[(3R)-1-methylpiperidin-3-yl]methyl]propan-2-amine

(2R)-1-(4-methylphenyl)sulfonyl-N-[[(3R)-1-methylpiperidin-3-yl]methyl]propan-2-amine (PubChem CID 99822457) has the molecular formula C17H28N2O2S and a molecular weight of 324.49 g/mol. Its IUPAC name is (2R)-1-(4-methylphenyl)sulfonyl-N-[[(3R)-1-methylpiperidin-3-yl]methyl]propan-2-amine.

Molecular Properties

Compound Name(2R)-1-(4-methylphenyl)sulfonyl-N-[[(3R)-1-methylpiperidin-3-yl]methyl]propan-2-amine
PubChem CID99822457
Molecular FormulaC17H28N2O2S
Molecular Weight324.49 g/mol
Exact Mass324.19
IUPAC Name(2R)-1-(4-methylphenyl)sulfonyl-N-[[(3R)-1-methylpiperidin-3-yl]methyl]propan-2-amine
SMILESCc1ccc(S(=O)(=O)C[C@@H](C)NC[C@H]2CCCN(C)C2)cc1
InChIInChI=1S/C17H28N2O2S/c1-14-6-8-17(9-7-14)22(20,21)13-15(2)18-11-16-5-4-10-19(3)12-16/h6-9,15-16,18H,4-5,10-13H2,1-3H3/t15-,16-/m1/s1
InChIKeyMKWYNDLQRWKLLS-HZPDHXFCSA-N
XLogP2.09
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.49
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-bromophenyl)-N-[(1-methylpiperidin-3-yl)methyl]propan-2-amine
CID 55099655
(1R)-N-[(1-methylpiperidin-3-yl)methyl]-1-phenylethanamine
CID 81350574
1-(2-fluorophenyl)-N-[(1-methylpiperidin-3-yl)methyl]propan-2-amine
CID 114829632
1-N,1-N-dimethyl-3-N-[(1-methylpiperidin-3-yl)methyl]butane-1,3-diamine
CID 62658319
N-[(1-methylpiperidin-3-yl)methyl]-1-thiophen-3-ylethanamine
CID 62090707
N-[[1-(3-methylphenyl)sulfonylpiperidin-3-yl]methyl]propan-2-amine
CID 63241431
4-[[(1-methylpiperidin-3-yl)methylamino]methyl]benzenesulfonamide
CID 62655230
N-[[1-[(2R)-2-aminopropanoyl]piperidin-3-yl]methyl]-4-methylbenzenesulfonamide
CID 119314559
(1S)-1-(furan-2-yl)-N-[(1-methylpiperidin-3-yl)methyl]ethanamine
CID 81403787
1-(5-bromofuran-2-yl)-N-[(1-methylpiperidin-3-yl)methyl]ethanamine
CID 113437537
4-methyl-N-[2-[(1-methylpiperidin-3-yl)methylamino]ethyl]benzamide
CID 62656966
trans-(1R,2R)-2-methoxy-N-[(2S)-1-(4-methylphenyl)sulfonylpropan-2-yl]cyclohexan-1-amine
CID 99854602

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(4-methylphenyl)sulfonyl-N-[[(3R)-1-methylpiperidin-3-yl]methyl]propan-2-amine?
The IUPAC name of (2R)-1-(4-methylphenyl)sulfonyl-N-[[(3R)-1-methylpiperidin-3-yl]methyl]propan-2-amine (CID 99822457) is (2R)-1-(4-methylphenyl)sulfonyl-N-[[(3R)-1-methylpiperidin-3-yl]methyl]propan-2-amine.
What is the SMILES notation for (2R)-1-(4-methylphenyl)sulfonyl-N-[[(3R)-1-methylpiperidin-3-yl]methyl]propan-2-amine?
The canonical SMILES for (2R)-1-(4-methylphenyl)sulfonyl-N-[[(3R)-1-methylpiperidin-3-yl]methyl]propan-2-amine is Cc1ccc(S(=O)(=O)C[C@@H](C)NC[C@H]2CCCN(C)C2)cc1.
What is the InChIKey of (2R)-1-(4-methylphenyl)sulfonyl-N-[[(3R)-1-methylpiperidin-3-yl]methyl]propan-2-amine?
The InChIKey is MKWYNDLQRWKLLS-HZPDHXFCSA-N. The full InChI is InChI=1S/C17H28N2O2S/c1-14-6-8-17(9-7-14)22(20,21)13-15(2)18-11-16-5-4-10-19(3)12-16/h6-9,15-16,18H,4-5,10-13H2,1-3H3/t15-,16-/m1/s1.
What are the key properties of (2R)-1-(4-methylphenyl)sulfonyl-N-[[(3R)-1-methylpiperidin-3-yl]methyl]propan-2-amine?
(2R)-1-(4-methylphenyl)sulfonyl-N-[[(3R)-1-methylpiperidin-3-yl]methyl]propan-2-amine has a molecular weight of 324.49 g/mol, XLogP of 2.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(4-methylphenyl)sulfonyl-N-[[(3R)-1-methylpiperidin-3-yl]methyl]propan-2-amine is sourced from PubChem (CID 99822457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).