(2S,6R)-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]-2-methylpropyl]phenyl]-2,6-dimethylmorpholine-4-sulfonamide;dihydrochloride

C23H36Cl2N4O4S — CID 45261490

IUPAC(2S,6R)-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]-2-methylpropyl]phenyl]-2,6-dimethylmorpholine-4-sulfonamide;dihydrochloride
SMILESC[C@@H]1CN(S(=O)(=O)Nc2ccc(CC(C)(C)NC[C@H](O)c3cccnc3)cc2)C[C@H](C)O1.Cl.Cl
InChIInChI=1S/C23H34N4O4S.2ClH/c1-17-15-27(16-18(2)31-17)32(29,30)26-21-9-7-19(8-10-21)12-23(3,4)25-14-22(28)20-6-5-11-24-13-20;;/h5-11,13,17-18,22,25-26,28H,12,14-16H2,1-4H3;2*1H/t17-,18+,22-;;/m0../s1
InChIKeyMYINDIWOVSCZPF-XZFLXHOMSA-N
MW535.54 g/mol
LogP3.34
Rot. Bonds9

About (2S,6R)-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]-2-methylpropyl]phenyl]-2,6-dimethylmorpholine-4-sulfonamide;dihydrochloride

(2S,6R)-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]-2-methylpropyl]phenyl]-2,6-dimethylmorpholine-4-sulfonamide;dihydrochloride (PubChem CID 45261490) has the molecular formula C23H36Cl2N4O4S and a molecular weight of 535.54 g/mol. Its IUPAC name is (2S,6R)-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]-2-methylpropyl]phenyl]-2,6-dimethylmorpholine-4-sulfonamide;dihydrochloride.

Molecular Properties

Compound Name(2S,6R)-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]-2-methylpropyl]phenyl]-2,6-dimethylmorpholine-4-sulfonamide;dihydrochloride
PubChem CID45261490
Molecular FormulaC23H36Cl2N4O4S
Molecular Weight535.54 g/mol
Exact Mass534.18
IUPAC Name(2S,6R)-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]-2-methylpropyl]phenyl]-2,6-dimethylmorpholine-4-sulfonamide;dihydrochloride
SMILESC[C@@H]1CN(S(=O)(=O)Nc2ccc(CC(C)(C)NC[C@H](O)c3cccnc3)cc2)C[C@H](C)O1.Cl.Cl
InChIInChI=1S/C23H34N4O4S.2ClH/c1-17-15-27(16-18(2)31-17)32(29,30)26-21-9-7-19(8-10-21)12-23(3,4)25-14-22(28)20-6-5-11-24-13-20;;/h5-11,13,17-18,22,25-26,28H,12,14-16H2,1-4H3;2*1H/t17-,18+,22-;;/m0../s1
InChIKeyMYINDIWOVSCZPF-XZFLXHOMSA-N
XLogP3.34
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.54
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,6R)-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]-2-methylpropyl]phenyl]-2,6-dimethylmorpholine-4-sulfonamide;dihydrochloride?
The IUPAC name of (2S,6R)-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]-2-methylpropyl]phenyl]-2,6-dimethylmorpholine-4-sulfonamide;dihydrochloride (CID 45261490) is (2S,6R)-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]-2-methylpropyl]phenyl]-2,6-dimethylmorpholine-4-sulfonamide;dihydrochloride.
What is the SMILES notation for (2S,6R)-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]-2-methylpropyl]phenyl]-2,6-dimethylmorpholine-4-sulfonamide;dihydrochloride?
The canonical SMILES for (2S,6R)-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]-2-methylpropyl]phenyl]-2,6-dimethylmorpholine-4-sulfonamide;dihydrochloride is C[C@@H]1CN(S(=O)(=O)Nc2ccc(CC(C)(C)NC[C@H](O)c3cccnc3)cc2)C[C@H](C)O1.Cl.Cl.
What is the InChIKey of (2S,6R)-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]-2-methylpropyl]phenyl]-2,6-dimethylmorpholine-4-sulfonamide;dihydrochloride?
The InChIKey is MYINDIWOVSCZPF-XZFLXHOMSA-N. The full InChI is InChI=1S/C23H34N4O4S.2ClH/c1-17-15-27(16-18(2)31-17)32(29,30)26-21-9-7-19(8-10-21)12-23(3,4)25-14-22(28)20-6-5-11-24-13-20;;/h5-11,13,17-18,22,25-26,28H,12,14-16H2,1-4H3;2*1H/t17-,18+,22-;;/m0../s1.
What are the key properties of (2S,6R)-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]-2-methylpropyl]phenyl]-2,6-dimethylmorpholine-4-sulfonamide;dihydrochloride?
(2S,6R)-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]-2-methylpropyl]phenyl]-2,6-dimethylmorpholine-4-sulfonamide;dihydrochloride has a molecular weight of 535.54 g/mol, XLogP of 3.34, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]-2-methylpropyl]phenyl]-2,6-dimethylmorpholine-4-sulfonamide;dihydrochloride is sourced from PubChem (CID 45261490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).