(3S,4S)-N-[(3-fluoro-4-methylphenyl)methyl]-3-methyl-1-propan-2-ylsulfonylpiperidin-4-amine

C17H27FN2O2S — CID 95780787

IUPAC(3S,4S)-N-[(3-fluoro-4-methylphenyl)methyl]-3-methyl-1-propan-2-ylsulfonylpiperidin-4-amine
SMILESCc1ccc(CN[C@H]2CCN(S(=O)(=O)C(C)C)C[C@@H]2C)cc1F
InChIInChI=1S/C17H27FN2O2S/c1-12(2)23(21,22)20-8-7-17(14(4)11-20)19-10-15-6-5-13(3)16(18)9-15/h5-6,9,12,14,17,19H,7-8,10-11H2,1-4H3/t14-,17-/m0/s1
InChIKeyRIQIASBFYZKVED-YOEHRIQHSA-N
MW342.48 g/mol
LogP2.67
Rot. Bonds5

About (3S,4S)-N-[(3-fluoro-4-methylphenyl)methyl]-3-methyl-1-propan-2-ylsulfonylpiperidin-4-amine

(3S,4S)-N-[(3-fluoro-4-methylphenyl)methyl]-3-methyl-1-propan-2-ylsulfonylpiperidin-4-amine (PubChem CID 95780787) has the molecular formula C17H27FN2O2S and a molecular weight of 342.48 g/mol. Its IUPAC name is (3S,4S)-N-[(3-fluoro-4-methylphenyl)methyl]-3-methyl-1-propan-2-ylsulfonylpiperidin-4-amine.

Molecular Properties

Compound Name(3S,4S)-N-[(3-fluoro-4-methylphenyl)methyl]-3-methyl-1-propan-2-ylsulfonylpiperidin-4-amine
PubChem CID95780787
Molecular FormulaC17H27FN2O2S
Molecular Weight342.48 g/mol
Exact Mass342.18
IUPAC Name(3S,4S)-N-[(3-fluoro-4-methylphenyl)methyl]-3-methyl-1-propan-2-ylsulfonylpiperidin-4-amine
SMILESCc1ccc(CN[C@H]2CCN(S(=O)(=O)C(C)C)C[C@@H]2C)cc1F
InChIInChI=1S/C17H27FN2O2S/c1-12(2)23(21,22)20-8-7-17(14(4)11-20)19-10-15-6-5-13(3)16(18)9-15/h5-6,9,12,14,17,19H,7-8,10-11H2,1-4H3/t14-,17-/m0/s1
InChIKeyRIQIASBFYZKVED-YOEHRIQHSA-N
XLogP2.67
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,4R)-N-[(3-fluoro-4-methylphenyl)methyl]-3-methyl-1-methylsulfonylpiperidin-4-amine
CID 124865698
(3R,4S)-3-methyl-1-propan-2-ylsulfonyl-N-(pyridin-4-ylmethyl)piperidin-4-amine
CID 95780808
(3S,4R)-N-[(3-fluoro-4-methoxyphenyl)methyl]-3-methyl-1-methylsulfonylpiperidin-4-amine
CID 98768217
(3S,4S)-3-methyl-N-[(1-methylpyrrol-2-yl)methyl]-1-propan-2-ylsulfonylpiperidin-4-amine
CID 95780791
(3S,4R)-3-methyl-N-[(1-methylpyrrol-2-yl)methyl]-1-propan-2-ylsulfonylpiperidin-4-amine
CID 100837983
[5-[[[(3S,4R)-3-methyl-1-propan-2-ylsulfonylpiperidin-4-yl]amino]methyl]furan-2-yl]methanol
CID 98768227
(3R,4S)-3-methyl-N-[(Z)-3-phenylprop-2-enyl]-1-propan-2-ylsulfonylpiperidin-4-amine
CID 97359461
(3S,4S)-N-(1H-indol-4-ylmethyl)-3-methyl-1-propan-2-ylsulfonylpiperidin-4-amine
CID 95780799
(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
[(3S,4R)-4-[(4-chloro-3-fluorophenyl)methylamino]-3-methylpiperidin-1-yl]-cyclopropylmethanone
CID 96513568
1-(difluoromethylsulfonyl)-N-ethyl-3-methylpiperidin-4-amine
CID 114498941

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-N-[(3-fluoro-4-methylphenyl)methyl]-3-methyl-1-propan-2-ylsulfonylpiperidin-4-amine?
The IUPAC name of (3S,4S)-N-[(3-fluoro-4-methylphenyl)methyl]-3-methyl-1-propan-2-ylsulfonylpiperidin-4-amine (CID 95780787) is (3S,4S)-N-[(3-fluoro-4-methylphenyl)methyl]-3-methyl-1-propan-2-ylsulfonylpiperidin-4-amine.
What is the SMILES notation for (3S,4S)-N-[(3-fluoro-4-methylphenyl)methyl]-3-methyl-1-propan-2-ylsulfonylpiperidin-4-amine?
The canonical SMILES for (3S,4S)-N-[(3-fluoro-4-methylphenyl)methyl]-3-methyl-1-propan-2-ylsulfonylpiperidin-4-amine is Cc1ccc(CN[C@H]2CCN(S(=O)(=O)C(C)C)C[C@@H]2C)cc1F.
What is the InChIKey of (3S,4S)-N-[(3-fluoro-4-methylphenyl)methyl]-3-methyl-1-propan-2-ylsulfonylpiperidin-4-amine?
The InChIKey is RIQIASBFYZKVED-YOEHRIQHSA-N. The full InChI is InChI=1S/C17H27FN2O2S/c1-12(2)23(21,22)20-8-7-17(14(4)11-20)19-10-15-6-5-13(3)16(18)9-15/h5-6,9,12,14,17,19H,7-8,10-11H2,1-4H3/t14-,17-/m0/s1.
What are the key properties of (3S,4S)-N-[(3-fluoro-4-methylphenyl)methyl]-3-methyl-1-propan-2-ylsulfonylpiperidin-4-amine?
(3S,4S)-N-[(3-fluoro-4-methylphenyl)methyl]-3-methyl-1-propan-2-ylsulfonylpiperidin-4-amine has a molecular weight of 342.48 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-N-[(3-fluoro-4-methylphenyl)methyl]-3-methyl-1-propan-2-ylsulfonylpiperidin-4-amine is sourced from PubChem (CID 95780787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).