2-[1-[(3S,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl]-1-[8-(2-hydroxyethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone

C26H36ClN3O5S — CID 59389144

IUPAC2-[1-[(3S,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl]-1-[8-(2-hydroxyethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone
SMILESO=C(CC1([C@H]2COC[C@@H](C3CC3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1)N1CC2CCC(C1)N2CCO
InChIInChI=1S/C26H36ClN3O5S/c27-19-3-7-22(8-4-19)36(33,34)30-23(18-1-2-18)16-35-17-24(30)26(9-10-26)13-25(32)28-14-20-5-6-21(15-28)29(20)11-12-31/h3-4,7-8,18,20-21,23-24,31H,1-2,5-6,9-17H2/t20?,21?,23-,24+/m0/s1
InChIKeyJIYFANCCHHINCA-BRLSKQCNSA-N
MW538.11 g/mol
LogP2.35
Rot. Bonds8

About 2-[1-[(3S,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl]-1-[8-(2-hydroxyethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone

2-[1-[(3S,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl]-1-[8-(2-hydroxyethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone (PubChem CID 59389144) has the molecular formula C26H36ClN3O5S and a molecular weight of 538.11 g/mol. Its IUPAC name is 2-[1-[(3S,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl]-1-[8-(2-hydroxyethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone.

Molecular Properties

Compound Name2-[1-[(3S,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl]-1-[8-(2-hydroxyethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone
PubChem CID59389144
Molecular FormulaC26H36ClN3O5S
Molecular Weight538.11 g/mol
Exact Mass537.21
IUPAC Name2-[1-[(3S,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl]-1-[8-(2-hydroxyethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone
SMILESO=C(CC1([C@H]2COC[C@@H](C3CC3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1)N1CC2CCC(C1)N2CCO
InChIInChI=1S/C26H36ClN3O5S/c27-19-3-7-22(8-4-19)36(33,34)30-23(18-1-2-18)16-35-17-24(30)26(9-10-26)13-25(32)28-14-20-5-6-21(15-28)29(20)11-12-31/h3-4,7-8,18,20-21,23-24,31H,1-2,5-6,9-17H2/t20?,21?,23-,24+/m0/s1
InChIKeyJIYFANCCHHINCA-BRLSKQCNSA-N
XLogP2.35
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.11
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[1-[(3S,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl]-1-[8-(2-hydroxyethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3S,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl]-1-[8-(2-hydroxyethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone?
The IUPAC name of 2-[1-[(3S,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl]-1-[8-(2-hydroxyethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone (CID 59389144) is 2-[1-[(3S,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl]-1-[8-(2-hydroxyethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone.
What is the SMILES notation for 2-[1-[(3S,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl]-1-[8-(2-hydroxyethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone?
The canonical SMILES for 2-[1-[(3S,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl]-1-[8-(2-hydroxyethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone is O=C(CC1([C@H]2COC[C@@H](C3CC3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1)N1CC2CCC(C1)N2CCO.
What is the InChIKey of 2-[1-[(3S,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl]-1-[8-(2-hydroxyethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone?
The InChIKey is JIYFANCCHHINCA-BRLSKQCNSA-N. The full InChI is InChI=1S/C26H36ClN3O5S/c27-19-3-7-22(8-4-19)36(33,34)30-23(18-1-2-18)16-35-17-24(30)26(9-10-26)13-25(32)28-14-20-5-6-21(15-28)29(20)11-12-31/h3-4,7-8,18,20-21,23-24,31H,1-2,5-6,9-17H2/t20?,21?,23-,24+/m0/s1.
What are the key properties of 2-[1-[(3S,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl]-1-[8-(2-hydroxyethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone?
2-[1-[(3S,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl]-1-[8-(2-hydroxyethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone has a molecular weight of 538.11 g/mol, XLogP of 2.35, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3S,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl]-1-[8-(2-hydroxyethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone is sourced from PubChem (CID 59389144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).