(5S)-N-[(2S)-1-ethylsulfonylpropan-2-yl]-3,4,5,7,8,9-hexahydro-2H-cyclopenta[h][1]benzoxepin-5-amine

C18H27NO3S — CID 129372367

IUPAC(5S)-N-[(2S)-1-ethylsulfonylpropan-2-yl]-3,4,5,7,8,9-hexahydro-2H-cyclopenta[h][1]benzoxepin-5-amine
SMILESCCS(=O)(=O)C[C@H](C)N[C@H]1CCCOc2cc3c(cc21)CCC3
InChIInChI=1S/C18H27NO3S/c1-3-23(20,21)12-13(2)19-17-8-5-9-22-18-11-15-7-4-6-14(15)10-16(17)18/h10-11,13,17,19H,3-9,12H2,1-2H3/t13-,17-/m0/s1
InChIKeyYEJCJFBCQJUZCH-GUYCJALGSA-N
MW337.49 g/mol
LogP2.80
Rot. Bonds5

About (5S)-N-[(2S)-1-ethylsulfonylpropan-2-yl]-3,4,5,7,8,9-hexahydro-2H-cyclopenta[h][1]benzoxepin-5-amine

(5S)-N-[(2S)-1-ethylsulfonylpropan-2-yl]-3,4,5,7,8,9-hexahydro-2H-cyclopenta[h][1]benzoxepin-5-amine (PubChem CID 129372367) has the molecular formula C18H27NO3S and a molecular weight of 337.49 g/mol. Its IUPAC name is (5S)-N-[(2S)-1-ethylsulfonylpropan-2-yl]-3,4,5,7,8,9-hexahydro-2H-cyclopenta[h][1]benzoxepin-5-amine.

Molecular Properties

Compound Name(5S)-N-[(2S)-1-ethylsulfonylpropan-2-yl]-3,4,5,7,8,9-hexahydro-2H-cyclopenta[h][1]benzoxepin-5-amine
PubChem CID129372367
Molecular FormulaC18H27NO3S
Molecular Weight337.49 g/mol
Exact Mass337.17
IUPAC Name(5S)-N-[(2S)-1-ethylsulfonylpropan-2-yl]-3,4,5,7,8,9-hexahydro-2H-cyclopenta[h][1]benzoxepin-5-amine
SMILESCCS(=O)(=O)C[C@H](C)N[C@H]1CCCOc2cc3c(cc21)CCC3
InChIInChI=1S/C18H27NO3S/c1-3-23(20,21)12-13(2)19-17-8-5-9-22-18-11-15-7-4-6-14(15)10-16(17)18/h10-11,13,17,19H,3-9,12H2,1-2H3/t13-,17-/m0/s1
InChIKeyYEJCJFBCQJUZCH-GUYCJALGSA-N
XLogP2.80
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (5S)-N-[(2S)-1-ethylsulfonylpropan-2-yl]-3,4,5,7,8,9-hexahydro-2H-cyclopenta[h][1]benzoxepin-5-amine with MolForge

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Related Compounds

3-(3,4,5,7,8,9-hexahydro-2H-cyclopenta[h][1]benzoxepin-5-ylamino)-2,2-dimethylpropanamide
CID 91660357
N-propan-2-yl-6,7,8,9-tetrahydro-[1,3]dioxolo[4,5-h][1]benzoxepin-9-amine
CID 43512398
8-bromo-7-fluoro-N-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 83234979
(2R)-2-(2,3,4,5-tetrahydro-1-benzoxepin-5-ylamino)propan-1-ol
CID 103778563
9-methyl-N-(1-methylsulfonylpropan-2-yl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 64630387
3-[(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]butan-1-ol
CID 110013521
N-(1-ethylsulfonylpropan-2-yl)-3,4-dihydro-2H-thiochromen-4-amine
CID 115889817
8-bromo-N-(1-thiophen-2-ylpropan-2-yl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43783092
N-butan-2-yl-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-amine
CID 43190307
6-oxo-N-propan-2-yl-3,7,8,9-tetrahydro-2H-thiopyrano[2,3-g][1,4]benzodioxin-9-amine
CID 115478772
N-methyl-2,3,6,7,8,9-hexahydrobenzo[g][1,4]benzodioxin-6-amine
CID 62735808
1-N-(1-methylsulfonylpropan-2-yl)-2,3-dihydro-1H-indene-1,5-diamine
CID 79741972

Frequently Asked Questions

What is the IUPAC name of (5S)-N-[(2S)-1-ethylsulfonylpropan-2-yl]-3,4,5,7,8,9-hexahydro-2H-cyclopenta[h][1]benzoxepin-5-amine?
The IUPAC name of (5S)-N-[(2S)-1-ethylsulfonylpropan-2-yl]-3,4,5,7,8,9-hexahydro-2H-cyclopenta[h][1]benzoxepin-5-amine (CID 129372367) is (5S)-N-[(2S)-1-ethylsulfonylpropan-2-yl]-3,4,5,7,8,9-hexahydro-2H-cyclopenta[h][1]benzoxepin-5-amine.
What is the SMILES notation for (5S)-N-[(2S)-1-ethylsulfonylpropan-2-yl]-3,4,5,7,8,9-hexahydro-2H-cyclopenta[h][1]benzoxepin-5-amine?
The canonical SMILES for (5S)-N-[(2S)-1-ethylsulfonylpropan-2-yl]-3,4,5,7,8,9-hexahydro-2H-cyclopenta[h][1]benzoxepin-5-amine is CCS(=O)(=O)C[C@H](C)N[C@H]1CCCOc2cc3c(cc21)CCC3.
What is the InChIKey of (5S)-N-[(2S)-1-ethylsulfonylpropan-2-yl]-3,4,5,7,8,9-hexahydro-2H-cyclopenta[h][1]benzoxepin-5-amine?
The InChIKey is YEJCJFBCQJUZCH-GUYCJALGSA-N. The full InChI is InChI=1S/C18H27NO3S/c1-3-23(20,21)12-13(2)19-17-8-5-9-22-18-11-15-7-4-6-14(15)10-16(17)18/h10-11,13,17,19H,3-9,12H2,1-2H3/t13-,17-/m0/s1.
What are the key properties of (5S)-N-[(2S)-1-ethylsulfonylpropan-2-yl]-3,4,5,7,8,9-hexahydro-2H-cyclopenta[h][1]benzoxepin-5-amine?
(5S)-N-[(2S)-1-ethylsulfonylpropan-2-yl]-3,4,5,7,8,9-hexahydro-2H-cyclopenta[h][1]benzoxepin-5-amine has a molecular weight of 337.49 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-[(2S)-1-ethylsulfonylpropan-2-yl]-3,4,5,7,8,9-hexahydro-2H-cyclopenta[h][1]benzoxepin-5-amine is sourced from PubChem (CID 129372367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).