(4S,5R)-5-methyl-1-methylsulfonyl-N-[(1S)-1-phenylethyl]azepan-4-amine

C16H26N2O2S — CID 169045175

IUPAC(4S,5R)-5-methyl-1-methylsulfonyl-N-[(1S)-1-phenylethyl]azepan-4-amine
SMILESC[C@H](N[C@H]1CCN(S(C)(=O)=O)CC[C@H]1C)c1ccccc1
InChIInChI=1S/C16H26N2O2S/c1-13-9-11-18(21(3,19)20)12-10-16(13)17-14(2)15-7-5-4-6-8-15/h4-8,13-14,16-17H,9-12H2,1-3H3/t13-,14+,16+/m1/s1
InChIKeyZQONYCDABTVHIQ-YCPHGPKFSA-N
MW310.46 g/mol
LogP2.40
Rot. Bonds4

About (4S,5R)-5-methyl-1-methylsulfonyl-N-[(1S)-1-phenylethyl]azepan-4-amine

(4S,5R)-5-methyl-1-methylsulfonyl-N-[(1S)-1-phenylethyl]azepan-4-amine (PubChem CID 169045175) has the molecular formula C16H26N2O2S and a molecular weight of 310.46 g/mol. Its IUPAC name is (4S,5R)-5-methyl-1-methylsulfonyl-N-[(1S)-1-phenylethyl]azepan-4-amine.

Molecular Properties

Compound Name(4S,5R)-5-methyl-1-methylsulfonyl-N-[(1S)-1-phenylethyl]azepan-4-amine
PubChem CID169045175
Molecular FormulaC16H26N2O2S
Molecular Weight310.46 g/mol
Exact Mass310.17
IUPAC Name(4S,5R)-5-methyl-1-methylsulfonyl-N-[(1S)-1-phenylethyl]azepan-4-amine
SMILESC[C@H](N[C@H]1CCN(S(C)(=O)=O)CC[C@H]1C)c1ccccc1
InChIInChI=1S/C16H26N2O2S/c1-13-9-11-18(21(3,19)20)12-10-16(13)17-14(2)15-7-5-4-6-8-15/h4-8,13-14,16-17H,9-12H2,1-3H3/t13-,14+,16+/m1/s1
InChIKeyZQONYCDABTVHIQ-YCPHGPKFSA-N
XLogP2.40
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.46
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4S,5R)-5-methyl-1-methylsulfonyl-N-[(1S)-1-phenylethyl]azepan-4-amine with MolForge

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Related Compounds

(3R,4R)-1,3-dimethyl-N-[(1S)-1-phenylethyl]piperidin-4-amine
CID 11172331
cis-(1R,2S)-2-methyl-N-[(1S)-1-phenylethyl]cyclopentan-1-amine
CID 95377362
trans-(1S,2S)-2-methyl-N-[(1S)-1-phenylethyl]cyclopentan-1-amine
CID 95377360
1-methylsulfonyl-N-(2-phenylpropyl)piperidin-4-amine
CID 43432051
(3R,4S)-3-ethyl-N-[(1R)-1-(4-fluorophenyl)ethyl]-1-methylsulfonylpiperidin-4-amine
CID 98785267
1-N,2-N-bis(1-phenylethyl)cyclopentane-1,2-diamine
CID 23154294
(3R,4R)-3-ethyl-N-[(1R)-1-(3-fluorophenyl)ethyl]-1-methylsulfonylpiperidin-4-amine
CID 124859555
(3R,4S)-N-[(1S)-1-(3-chlorophenyl)ethyl]-3-ethyl-1-methylsulfonylpiperidin-4-amine
CID 97026773
2-(4-methylsulfonylpiperazin-1-yl)-1-phenylpropan-1-ol
CID 62992614
N-[1-(3,5-dimethylphenyl)ethyl]-1-methylsulfonylpiperidin-4-amine
CID 81296653
(2S)-2-amino-N-(1-methylsulfonylpiperidin-4-yl)-2-phenylacetamide
CID 104897197
cis-(1S,2R)-2-[[(1R)-1-phenylethyl]amino]cyclobutan-1-ol
CID 10609367

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-methyl-1-methylsulfonyl-N-[(1S)-1-phenylethyl]azepan-4-amine?
The IUPAC name of (4S,5R)-5-methyl-1-methylsulfonyl-N-[(1S)-1-phenylethyl]azepan-4-amine (CID 169045175) is (4S,5R)-5-methyl-1-methylsulfonyl-N-[(1S)-1-phenylethyl]azepan-4-amine.
What is the SMILES notation for (4S,5R)-5-methyl-1-methylsulfonyl-N-[(1S)-1-phenylethyl]azepan-4-amine?
The canonical SMILES for (4S,5R)-5-methyl-1-methylsulfonyl-N-[(1S)-1-phenylethyl]azepan-4-amine is C[C@H](N[C@H]1CCN(S(C)(=O)=O)CC[C@H]1C)c1ccccc1.
What is the InChIKey of (4S,5R)-5-methyl-1-methylsulfonyl-N-[(1S)-1-phenylethyl]azepan-4-amine?
The InChIKey is ZQONYCDABTVHIQ-YCPHGPKFSA-N. The full InChI is InChI=1S/C16H26N2O2S/c1-13-9-11-18(21(3,19)20)12-10-16(13)17-14(2)15-7-5-4-6-8-15/h4-8,13-14,16-17H,9-12H2,1-3H3/t13-,14+,16+/m1/s1.
What are the key properties of (4S,5R)-5-methyl-1-methylsulfonyl-N-[(1S)-1-phenylethyl]azepan-4-amine?
(4S,5R)-5-methyl-1-methylsulfonyl-N-[(1S)-1-phenylethyl]azepan-4-amine has a molecular weight of 310.46 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-methyl-1-methylsulfonyl-N-[(1S)-1-phenylethyl]azepan-4-amine is sourced from PubChem (CID 169045175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).