1-(3-azabicyclo[3.2.1]octan-3-yl)-2-[1-[(3S,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl]-2-hydroxyethanone

C25H33ClN2O5S — CID 58602865

IUPAC1-(3-azabicyclo[3.2.1]octan-3-yl)-2-[1-[(3S,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl]-2-hydroxyethanone
SMILESO=C(C(O)C1([C@H]2COC[C@@H](C3CC3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1)N1CC2CCC(C2)C1
InChIInChI=1S/C25H33ClN2O5S/c26-19-5-7-20(8-6-19)34(31,32)28-21(18-3-4-18)14-33-15-22(28)25(9-10-25)23(29)24(30)27-12-16-1-2-17(11-16)13-27/h5-8,16-18,21-23,29H,1-4,9-15H2/t16?,17?,21-,22+,23?/m0/s1
InChIKeyKEJIZBLAIUKRJI-RRZYERAISA-N
MW509.07 g/mol
LogP2.91
Rot. Bonds6

About 1-(3-azabicyclo[3.2.1]octan-3-yl)-2-[1-[(3S,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl]-2-hydroxyethanone

1-(3-azabicyclo[3.2.1]octan-3-yl)-2-[1-[(3S,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl]-2-hydroxyethanone (PubChem CID 58602865) has the molecular formula C25H33ClN2O5S and a molecular weight of 509.07 g/mol. Its IUPAC name is 1-(3-azabicyclo[3.2.1]octan-3-yl)-2-[1-[(3S,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-(3-azabicyclo[3.2.1]octan-3-yl)-2-[1-[(3S,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl]-2-hydroxyethanone
PubChem CID58602865
Molecular FormulaC25H33ClN2O5S
Molecular Weight509.07 g/mol
Exact Mass508.18
IUPAC Name1-(3-azabicyclo[3.2.1]octan-3-yl)-2-[1-[(3S,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl]-2-hydroxyethanone
SMILESO=C(C(O)C1([C@H]2COC[C@@H](C3CC3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1)N1CC2CCC(C2)C1
InChIInChI=1S/C25H33ClN2O5S/c26-19-5-7-20(8-6-19)34(31,32)28-21(18-3-4-18)14-33-15-22(28)25(9-10-25)23(29)24(30)27-12-16-1-2-17(11-16)13-27/h5-8,16-18,21-23,29H,1-4,9-15H2/t16?,17?,21-,22+,23?/m0/s1
InChIKeyKEJIZBLAIUKRJI-RRZYERAISA-N
XLogP2.91
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.07
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(3-azabicyclo[3.2.1]octan-3-yl)-2-[1-[(3S,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl]-2-hydroxyethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(3-azabicyclo[3.2.1]octan-3-yl)-2-[1-[(3S,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl]-2-hydroxyethanone?
The IUPAC name of 1-(3-azabicyclo[3.2.1]octan-3-yl)-2-[1-[(3S,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl]-2-hydroxyethanone (CID 58602865) is 1-(3-azabicyclo[3.2.1]octan-3-yl)-2-[1-[(3S,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl]-2-hydroxyethanone.
What is the SMILES notation for 1-(3-azabicyclo[3.2.1]octan-3-yl)-2-[1-[(3S,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl]-2-hydroxyethanone?
The canonical SMILES for 1-(3-azabicyclo[3.2.1]octan-3-yl)-2-[1-[(3S,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl]-2-hydroxyethanone is O=C(C(O)C1([C@H]2COC[C@@H](C3CC3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1)N1CC2CCC(C2)C1.
What is the InChIKey of 1-(3-azabicyclo[3.2.1]octan-3-yl)-2-[1-[(3S,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl]-2-hydroxyethanone?
The InChIKey is KEJIZBLAIUKRJI-RRZYERAISA-N. The full InChI is InChI=1S/C25H33ClN2O5S/c26-19-5-7-20(8-6-19)34(31,32)28-21(18-3-4-18)14-33-15-22(28)25(9-10-25)23(29)24(30)27-12-16-1-2-17(11-16)13-27/h5-8,16-18,21-23,29H,1-4,9-15H2/t16?,17?,21-,22+,23?/m0/s1.
What are the key properties of 1-(3-azabicyclo[3.2.1]octan-3-yl)-2-[1-[(3S,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl]-2-hydroxyethanone?
1-(3-azabicyclo[3.2.1]octan-3-yl)-2-[1-[(3S,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl]-2-hydroxyethanone has a molecular weight of 509.07 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-azabicyclo[3.2.1]octan-3-yl)-2-[1-[(3S,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl]-2-hydroxyethanone is sourced from PubChem (CID 58602865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).