(2S)-N-[(2R)-2-amino-2-(4-propan-2-ylphenyl)ethyl]-2-methylmorpholine-4-sulfonamide

C16H27N3O3S — CID 124682455

IUPAC(2S)-N-[(2R)-2-amino-2-(4-propan-2-ylphenyl)ethyl]-2-methylmorpholine-4-sulfonamide
SMILESCC(C)c1ccc([C@@H](N)CNS(=O)(=O)N2CCO[C@@H](C)C2)cc1
InChIInChI=1S/C16H27N3O3S/c1-12(2)14-4-6-15(7-5-14)16(17)10-18-23(20,21)19-8-9-22-13(3)11-19/h4-7,12-13,16,18H,8-11,17H2,1-3H3/t13-,16-/m0/s1
InChIKeyWJXPQDLWNNYCTL-BBRMVZONSA-N
MW341.48 g/mol
LogP1.36
Rot. Bonds6

About (2S)-N-[(2R)-2-amino-2-(4-propan-2-ylphenyl)ethyl]-2-methylmorpholine-4-sulfonamide

(2S)-N-[(2R)-2-amino-2-(4-propan-2-ylphenyl)ethyl]-2-methylmorpholine-4-sulfonamide (PubChem CID 124682455) has the molecular formula C16H27N3O3S and a molecular weight of 341.48 g/mol. Its IUPAC name is (2S)-N-[(2R)-2-amino-2-(4-propan-2-ylphenyl)ethyl]-2-methylmorpholine-4-sulfonamide.

Molecular Properties

Compound Name(2S)-N-[(2R)-2-amino-2-(4-propan-2-ylphenyl)ethyl]-2-methylmorpholine-4-sulfonamide
PubChem CID124682455
Molecular FormulaC16H27N3O3S
Molecular Weight341.48 g/mol
Exact Mass341.18
IUPAC Name(2S)-N-[(2R)-2-amino-2-(4-propan-2-ylphenyl)ethyl]-2-methylmorpholine-4-sulfonamide
SMILESCC(C)c1ccc([C@@H](N)CNS(=O)(=O)N2CCO[C@@H](C)C2)cc1
InChIInChI=1S/C16H27N3O3S/c1-12(2)14-4-6-15(7-5-14)16(17)10-18-23(20,21)19-8-9-22-13(3)11-19/h4-7,12-13,16,18H,8-11,17H2,1-3H3/t13-,16-/m0/s1
InChIKeyWJXPQDLWNNYCTL-BBRMVZONSA-N
XLogP1.36
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.48
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2R)-2-amino-2-(4-propan-2-ylphenyl)ethyl]-2-methylmorpholine-4-sulfonamide?
The IUPAC name of (2S)-N-[(2R)-2-amino-2-(4-propan-2-ylphenyl)ethyl]-2-methylmorpholine-4-sulfonamide (CID 124682455) is (2S)-N-[(2R)-2-amino-2-(4-propan-2-ylphenyl)ethyl]-2-methylmorpholine-4-sulfonamide.
What is the SMILES notation for (2S)-N-[(2R)-2-amino-2-(4-propan-2-ylphenyl)ethyl]-2-methylmorpholine-4-sulfonamide?
The canonical SMILES for (2S)-N-[(2R)-2-amino-2-(4-propan-2-ylphenyl)ethyl]-2-methylmorpholine-4-sulfonamide is CC(C)c1ccc([C@@H](N)CNS(=O)(=O)N2CCO[C@@H](C)C2)cc1.
What is the InChIKey of (2S)-N-[(2R)-2-amino-2-(4-propan-2-ylphenyl)ethyl]-2-methylmorpholine-4-sulfonamide?
The InChIKey is WJXPQDLWNNYCTL-BBRMVZONSA-N. The full InChI is InChI=1S/C16H27N3O3S/c1-12(2)14-4-6-15(7-5-14)16(17)10-18-23(20,21)19-8-9-22-13(3)11-19/h4-7,12-13,16,18H,8-11,17H2,1-3H3/t13-,16-/m0/s1.
What are the key properties of (2S)-N-[(2R)-2-amino-2-(4-propan-2-ylphenyl)ethyl]-2-methylmorpholine-4-sulfonamide?
(2S)-N-[(2R)-2-amino-2-(4-propan-2-ylphenyl)ethyl]-2-methylmorpholine-4-sulfonamide has a molecular weight of 341.48 g/mol, XLogP of 1.36, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2R)-2-amino-2-(4-propan-2-ylphenyl)ethyl]-2-methylmorpholine-4-sulfonamide is sourced from PubChem (CID 124682455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).