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

C24H32ClN3O5S — CID 11519085

IUPAC2-[1-[(3S,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl]-1-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-hydroxyethanone
SMILESO=C(C(O)C1([C@H]2COC[C@@H](C3CC3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1)N1CC2CCC(C1)N2
InChIInChI=1S/C24H32ClN3O5S/c25-16-3-7-19(8-4-16)34(31,32)28-20(15-1-2-15)13-33-14-21(28)24(9-10-24)22(29)23(30)27-11-17-5-6-18(12-27)26-17/h3-4,7-8,15,17-18,20-22,26,29H,1-2,5-6,9-14H2/t17?,18?,20-,21+,22?/m0/s1
InChIKeyXAEYUPWUZQUEBV-CJYVTADDSA-N
MW510.06 g/mol
LogP1.61
Rot. Bonds6

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

2-[1-[(3S,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl]-1-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-hydroxyethanone (PubChem CID 11519085) has the molecular formula C24H32ClN3O5S and a molecular weight of 510.06 g/mol. Its IUPAC name is 2-[1-[(3S,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl]-1-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-hydroxyethanone.

Molecular Properties

Compound Name2-[1-[(3S,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl]-1-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-hydroxyethanone
PubChem CID11519085
Molecular FormulaC24H32ClN3O5S
Molecular Weight510.06 g/mol
Exact Mass509.18
IUPAC Name2-[1-[(3S,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl]-1-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-hydroxyethanone
SMILESO=C(C(O)C1([C@H]2COC[C@@H](C3CC3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1)N1CC2CCC(C1)N2
InChIInChI=1S/C24H32ClN3O5S/c25-16-3-7-19(8-4-16)34(31,32)28-20(15-1-2-15)13-33-14-21(28)24(9-10-24)22(29)23(30)27-11-17-5-6-18(12-27)26-17/h3-4,7-8,15,17-18,20-22,26,29H,1-2,5-6,9-14H2/t17?,18?,20-,21+,22?/m0/s1
InChIKeyXAEYUPWUZQUEBV-CJYVTADDSA-N
XLogP1.61
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.06
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-hydroxyethanone?
The IUPAC name of 2-[1-[(3S,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl]-1-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-hydroxyethanone (CID 11519085) is 2-[1-[(3S,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl]-1-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-hydroxyethanone.
What is the SMILES notation for 2-[1-[(3S,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl]-1-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-hydroxyethanone?
The canonical SMILES for 2-[1-[(3S,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl]-1-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-hydroxyethanone is O=C(C(O)C1([C@H]2COC[C@@H](C3CC3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1)N1CC2CCC(C1)N2.
What is the InChIKey of 2-[1-[(3S,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl]-1-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-hydroxyethanone?
The InChIKey is XAEYUPWUZQUEBV-CJYVTADDSA-N. The full InChI is InChI=1S/C24H32ClN3O5S/c25-16-3-7-19(8-4-16)34(31,32)28-20(15-1-2-15)13-33-14-21(28)24(9-10-24)22(29)23(30)27-11-17-5-6-18(12-27)26-17/h3-4,7-8,15,17-18,20-22,26,29H,1-2,5-6,9-14H2/t17?,18?,20-,21+,22?/m0/s1.
What are the key properties of 2-[1-[(3S,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl]-1-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-hydroxyethanone?
2-[1-[(3S,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl]-1-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-hydroxyethanone has a molecular weight of 510.06 g/mol, XLogP of 1.61, 6 rotatable bonds, 2 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-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-hydroxyethanone is sourced from PubChem (CID 11519085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).