(3S,4R)-N-[(3-fluoro-4-methoxyphenyl)methyl]-3-methyl-1-methylsulfonylpiperidin-4-amine

C15H23FN2O3S — CID 98768217

IUPAC(3S,4R)-N-[(3-fluoro-4-methoxyphenyl)methyl]-3-methyl-1-methylsulfonylpiperidin-4-amine
SMILESCOc1ccc(CN[C@@H]2CCN(S(C)(=O)=O)C[C@@H]2C)cc1F
InChIInChI=1S/C15H23FN2O3S/c1-11-10-18(22(3,19)20)7-6-14(11)17-9-12-4-5-15(21-2)13(16)8-12/h4-5,8,11,14,17H,6-7,9-10H2,1-3H3/t11-,14+/m0/s1
InChIKeyNBYMZQHVXCEWIW-SMDDNHRTSA-N
MW330.43 g/mol
LogP1.59
Rot. Bonds5

About (3S,4R)-N-[(3-fluoro-4-methoxyphenyl)methyl]-3-methyl-1-methylsulfonylpiperidin-4-amine

(3S,4R)-N-[(3-fluoro-4-methoxyphenyl)methyl]-3-methyl-1-methylsulfonylpiperidin-4-amine (PubChem CID 98768217) has the molecular formula C15H23FN2O3S and a molecular weight of 330.43 g/mol. Its IUPAC name is (3S,4R)-N-[(3-fluoro-4-methoxyphenyl)methyl]-3-methyl-1-methylsulfonylpiperidin-4-amine.

Molecular Properties

Compound Name(3S,4R)-N-[(3-fluoro-4-methoxyphenyl)methyl]-3-methyl-1-methylsulfonylpiperidin-4-amine
PubChem CID98768217
Molecular FormulaC15H23FN2O3S
Molecular Weight330.43 g/mol
Exact Mass330.14
IUPAC Name(3S,4R)-N-[(3-fluoro-4-methoxyphenyl)methyl]-3-methyl-1-methylsulfonylpiperidin-4-amine
SMILESCOc1ccc(CN[C@@H]2CCN(S(C)(=O)=O)C[C@@H]2C)cc1F
InChIInChI=1S/C15H23FN2O3S/c1-11-10-18(22(3,19)20)7-6-14(11)17-9-12-4-5-15(21-2)13(16)8-12/h4-5,8,11,14,17H,6-7,9-10H2,1-3H3/t11-,14+/m0/s1
InChIKeyNBYMZQHVXCEWIW-SMDDNHRTSA-N
XLogP1.59
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4R)-N-[(3-fluoro-4-methylphenyl)methyl]-3-methyl-1-methylsulfonylpiperidin-4-amine
CID 124865698
(3S,4R)-N-[(4-methoxyphenyl)methyl]-3-methyl-1-methylsulfonylpiperidin-4-amine
CID 98772907
1-[(3R,4R)-4-[(3-fluoro-4-methoxyphenyl)methylamino]-3-methylpiperidin-1-yl]ethanone
CID 97024559
1-[4-[(3-fluoro-4-methoxyphenyl)methylamino]-3-methylpiperidin-1-yl]propan-1-one
CID 71927531
N-[(3-fluoro-4-methoxyphenyl)methyl]-2,4-dimethylcyclohexan-1-amine
CID 63993879
(3S,4S)-N-[(3-fluoro-4-methylphenyl)methyl]-3-methyl-1-propan-2-ylsulfonylpiperidin-4-amine
CID 95780787
(3S,4S)-3-methyl-1-methylsulfonyl-N-(pyridin-3-ylmethyl)piperidin-4-amine
CID 95780727
2-[(3-fluoro-4-methoxyphenyl)methylamino]cyclohexan-1-ol
CID 60612459
(3R,4S)-3-ethyl-N-[(4-methoxyphenyl)methyl]-1-methylsulfonylpiperidin-4-amine
CID 97026929
1-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-3-amine
CID 61169019
[2-[(3-fluoro-4-methoxyphenyl)methylamino]cyclopentyl]methanol
CID 103700320
N-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-1-methylsulfonylpiperidine-4-carboxamide
CID 55958260

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-N-[(3-fluoro-4-methoxyphenyl)methyl]-3-methyl-1-methylsulfonylpiperidin-4-amine?
The IUPAC name of (3S,4R)-N-[(3-fluoro-4-methoxyphenyl)methyl]-3-methyl-1-methylsulfonylpiperidin-4-amine (CID 98768217) is (3S,4R)-N-[(3-fluoro-4-methoxyphenyl)methyl]-3-methyl-1-methylsulfonylpiperidin-4-amine.
What is the SMILES notation for (3S,4R)-N-[(3-fluoro-4-methoxyphenyl)methyl]-3-methyl-1-methylsulfonylpiperidin-4-amine?
The canonical SMILES for (3S,4R)-N-[(3-fluoro-4-methoxyphenyl)methyl]-3-methyl-1-methylsulfonylpiperidin-4-amine is COc1ccc(CN[C@@H]2CCN(S(C)(=O)=O)C[C@@H]2C)cc1F.
What is the InChIKey of (3S,4R)-N-[(3-fluoro-4-methoxyphenyl)methyl]-3-methyl-1-methylsulfonylpiperidin-4-amine?
The InChIKey is NBYMZQHVXCEWIW-SMDDNHRTSA-N. The full InChI is InChI=1S/C15H23FN2O3S/c1-11-10-18(22(3,19)20)7-6-14(11)17-9-12-4-5-15(21-2)13(16)8-12/h4-5,8,11,14,17H,6-7,9-10H2,1-3H3/t11-,14+/m0/s1.
What are the key properties of (3S,4R)-N-[(3-fluoro-4-methoxyphenyl)methyl]-3-methyl-1-methylsulfonylpiperidin-4-amine?
(3S,4R)-N-[(3-fluoro-4-methoxyphenyl)methyl]-3-methyl-1-methylsulfonylpiperidin-4-amine has a molecular weight of 330.43 g/mol, XLogP of 1.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-N-[(3-fluoro-4-methoxyphenyl)methyl]-3-methyl-1-methylsulfonylpiperidin-4-amine is sourced from PubChem (CID 98768217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).