(3S)-1-(2-methoxy-5-methylphenyl)sulfonyl-N-methyl-N-(2-phenylethyl)piperidin-3-amine

C22H30N2O3S — CID 42244156

IUPAC(3S)-1-(2-methoxy-5-methylphenyl)sulfonyl-N-methyl-N-(2-phenylethyl)piperidin-3-amine
SMILESCOc1ccc(C)cc1S(=O)(=O)N1CCC[C@H](N(C)CCc2ccccc2)C1
InChIInChI=1S/C22H30N2O3S/c1-18-11-12-21(27-3)22(16-18)28(25,26)24-14-7-10-20(17-24)23(2)15-13-19-8-5-4-6-9-19/h4-6,8-9,11-12,16,20H,7,10,13-15,17H2,1-3H3/t20-/m0/s1
InChIKeyZYMIMCMUMXGBNB-FQEVSTJZSA-N
MW402.56 g/mol
LogP3.33
Rot. Bonds7

About (3S)-1-(2-methoxy-5-methylphenyl)sulfonyl-N-methyl-N-(2-phenylethyl)piperidin-3-amine

(3S)-1-(2-methoxy-5-methylphenyl)sulfonyl-N-methyl-N-(2-phenylethyl)piperidin-3-amine (PubChem CID 42244156) has the molecular formula C22H30N2O3S and a molecular weight of 402.56 g/mol. Its IUPAC name is (3S)-1-(2-methoxy-5-methylphenyl)sulfonyl-N-methyl-N-(2-phenylethyl)piperidin-3-amine.

Molecular Properties

Compound Name(3S)-1-(2-methoxy-5-methylphenyl)sulfonyl-N-methyl-N-(2-phenylethyl)piperidin-3-amine
PubChem CID42244156
Molecular FormulaC22H30N2O3S
Molecular Weight402.56 g/mol
Exact Mass402.20
IUPAC Name(3S)-1-(2-methoxy-5-methylphenyl)sulfonyl-N-methyl-N-(2-phenylethyl)piperidin-3-amine
SMILESCOc1ccc(C)cc1S(=O)(=O)N1CCC[C@H](N(C)CCc2ccccc2)C1
InChIInChI=1S/C22H30N2O3S/c1-18-11-12-21(27-3)22(16-18)28(25,26)24-14-7-10-20(17-24)23(2)15-13-19-8-5-4-6-9-19/h4-6,8-9,11-12,16,20H,7,10,13-15,17H2,1-3H3/t20-/m0/s1
InChIKeyZYMIMCMUMXGBNB-FQEVSTJZSA-N
XLogP3.33
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.56
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-methoxy-5-methylphenyl)sulfonyl-N-methyl-N-(2-pyridin-2-ylethyl)piperidin-3-amine
CID 45208601
(3R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(4-methylphenyl)sulfonylpiperidin-3-amine
CID 42381221
(3R)-N-benzyl-1-(2-methoxy-5-methylphenyl)sulfonyl-N-methylpiperidine-3-carboxamide
CID 41302820
1-(2-methoxy-5-methylphenyl)sulfonyl-N-methyl-N-phenylpiperidine-3-carboxamide
CID 133159763
(4-benzylpiperidin-1-yl)-[(3R)-1-(2-methoxy-5-methylphenyl)sulfonylpiperidin-3-yl]methanone
CID 126392266
[1-(2-methoxy-5-methylphenyl)sulfonylpiperidin-3-yl]methanol
CID 43589701
1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-methyl-N-(2-phenylethyl)piperidin-3-amine
CID 45195580
1-(2-methoxy-5-methylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-N-methylpiperidine-3-carboxamide
CID 133159737
(3S)-N-[(2-fluorophenyl)methyl]-1-(2-methoxy-5-methylphenyl)sulfonyl-N-methylpiperidine-3-carboxamide
CID 125047791
(3R)-1-(2-methoxy-5-methylphenyl)sulfonyl-N-[(1S)-1-phenylethyl]piperidine-3-carboxamide
CID 40647482
1,4-bis[(2-methoxy-5-methylphenyl)sulfonyl]piperazine
CID 1125110
N-benzyl-4-[1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133159756

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2-methoxy-5-methylphenyl)sulfonyl-N-methyl-N-(2-phenylethyl)piperidin-3-amine?
The IUPAC name of (3S)-1-(2-methoxy-5-methylphenyl)sulfonyl-N-methyl-N-(2-phenylethyl)piperidin-3-amine (CID 42244156) is (3S)-1-(2-methoxy-5-methylphenyl)sulfonyl-N-methyl-N-(2-phenylethyl)piperidin-3-amine.
What is the SMILES notation for (3S)-1-(2-methoxy-5-methylphenyl)sulfonyl-N-methyl-N-(2-phenylethyl)piperidin-3-amine?
The canonical SMILES for (3S)-1-(2-methoxy-5-methylphenyl)sulfonyl-N-methyl-N-(2-phenylethyl)piperidin-3-amine is COc1ccc(C)cc1S(=O)(=O)N1CCC[C@H](N(C)CCc2ccccc2)C1.
What is the InChIKey of (3S)-1-(2-methoxy-5-methylphenyl)sulfonyl-N-methyl-N-(2-phenylethyl)piperidin-3-amine?
The InChIKey is ZYMIMCMUMXGBNB-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H30N2O3S/c1-18-11-12-21(27-3)22(16-18)28(25,26)24-14-7-10-20(17-24)23(2)15-13-19-8-5-4-6-9-19/h4-6,8-9,11-12,16,20H,7,10,13-15,17H2,1-3H3/t20-/m0/s1.
What are the key properties of (3S)-1-(2-methoxy-5-methylphenyl)sulfonyl-N-methyl-N-(2-phenylethyl)piperidin-3-amine?
(3S)-1-(2-methoxy-5-methylphenyl)sulfonyl-N-methyl-N-(2-phenylethyl)piperidin-3-amine has a molecular weight of 402.56 g/mol, XLogP of 3.33, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2-methoxy-5-methylphenyl)sulfonyl-N-methyl-N-(2-phenylethyl)piperidin-3-amine is sourced from PubChem (CID 42244156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).