[1-[(3R,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl] 4-acetylpiperazine-1-carboxylate

C23H30ClN3O6S — CID 11526349

IUPAC[1-[(3R,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl] 4-acetylpiperazine-1-carboxylate
SMILESCC(=O)N1CCN(C(=O)OC2([C@H]3COC[C@@H](C4CC4)N3S(=O)(=O)c3ccc(Cl)cc3)CC2)CC1
InChIInChI=1S/C23H30ClN3O6S/c1-16(28)25-10-12-26(13-11-25)22(29)33-23(8-9-23)21-15-32-14-20(17-2-3-17)27(21)34(30,31)19-6-4-18(24)5-7-19/h4-7,17,20-21H,2-3,8-15H2,1H3/t20-,21+/m0/s1
InChIKeyKMXBEPGJSOSIRV-LEWJYISDSA-N
MW512.03 g/mol
LogP2.34
Rot. Bonds5

About [1-[(3R,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl] 4-acetylpiperazine-1-carboxylate

[1-[(3R,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl] 4-acetylpiperazine-1-carboxylate (PubChem CID 11526349) has the molecular formula C23H30ClN3O6S and a molecular weight of 512.03 g/mol. Its IUPAC name is [1-[(3R,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl] 4-acetylpiperazine-1-carboxylate.

Molecular Properties

Compound Name[1-[(3R,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl] 4-acetylpiperazine-1-carboxylate
PubChem CID11526349
Molecular FormulaC23H30ClN3O6S
Molecular Weight512.03 g/mol
Exact Mass511.15
IUPAC Name[1-[(3R,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl] 4-acetylpiperazine-1-carboxylate
SMILESCC(=O)N1CCN(C(=O)OC2([C@H]3COC[C@@H](C4CC4)N3S(=O)(=O)c3ccc(Cl)cc3)CC2)CC1
InChIInChI=1S/C23H30ClN3O6S/c1-16(28)25-10-12-26(13-11-25)22(29)33-23(8-9-23)21-15-32-14-20(17-2-3-17)27(21)34(30,31)19-6-4-18(24)5-7-19/h4-7,17,20-21H,2-3,8-15H2,1H3/t20-,21+/m0/s1
InChIKeyKMXBEPGJSOSIRV-LEWJYISDSA-N
XLogP2.34
TPSA96.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.03
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[1-[4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl] 4-(1-hydroxy-2-methylpropan-2-yl)piperazine-1-carboxylate
CID 67346038
[1-[1-(4-chlorophenyl)sulfonyl-6-cyclopropylpiperidin-2-yl]cyclopropyl] 4-(cyclopropylmethyl)piperazine-1-carboxylate
CID 58850291
[1-[(3R,5R)-4-(4-chlorophenyl)sulfonyl-5-propylmorpholin-3-yl]cyclopropyl] 4-hydroxypiperidine-1-carboxylate
CID 11562172
[1-[(3R,5R)-4-(4-chlorophenyl)sulfonyl-5-(cyclopropylmethyl)morpholin-3-yl]cyclopropyl] 4-carbamoylpiperidine-1-carboxylate
CID 11497376
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
[1-[(3R,5R,6R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropyl-6-methylmorpholin-3-yl]cyclopropyl] 3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 59389227
[1-[(3R,5R)-4-(4-chlorophenyl)sulfonyl-5-(cyclopropylmethyl)morpholin-3-yl]cyclopropyl] 8-(ethylcarbamoyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 52946733
[1-[(3R,5R,6R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropyl-6-methylmorpholin-3-yl]cyclopropyl] 8-propyl-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 58602854
[1-[(3R,5R)-4-(4-chlorophenyl)sulfonyl-5-(cyclopropylmethyl)morpholin-3-yl]cyclopropyl] (1R,5S)-8-(2-hydroxyethyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 11519671
[4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]methyl 3-hydroxypyrrolidine-1-carboxylate
CID 67347023
[1-[(2R,6S)-1-(3,4-difluorophenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] 4-acetylpiperazine-1-carboxylate
CID 24770778
[1-[(3R)-4-(4-chlorophenyl)sulfonylmorpholin-3-yl]cyclopropyl] 3-hydroxy-3-propylpyrrolidine-1-carboxylate
CID 143164472

Frequently Asked Questions

What is the IUPAC name of [1-[(3R,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl] 4-acetylpiperazine-1-carboxylate?
The IUPAC name of [1-[(3R,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl] 4-acetylpiperazine-1-carboxylate (CID 11526349) is [1-[(3R,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl] 4-acetylpiperazine-1-carboxylate.
What is the SMILES notation for [1-[(3R,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl] 4-acetylpiperazine-1-carboxylate?
The canonical SMILES for [1-[(3R,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl] 4-acetylpiperazine-1-carboxylate is CC(=O)N1CCN(C(=O)OC2([C@H]3COC[C@@H](C4CC4)N3S(=O)(=O)c3ccc(Cl)cc3)CC2)CC1.
What is the InChIKey of [1-[(3R,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl] 4-acetylpiperazine-1-carboxylate?
The InChIKey is KMXBEPGJSOSIRV-LEWJYISDSA-N. The full InChI is InChI=1S/C23H30ClN3O6S/c1-16(28)25-10-12-26(13-11-25)22(29)33-23(8-9-23)21-15-32-14-20(17-2-3-17)27(21)34(30,31)19-6-4-18(24)5-7-19/h4-7,17,20-21H,2-3,8-15H2,1H3/t20-,21+/m0/s1.
What are the key properties of [1-[(3R,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl] 4-acetylpiperazine-1-carboxylate?
[1-[(3R,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl] 4-acetylpiperazine-1-carboxylate has a molecular weight of 512.03 g/mol, XLogP of 2.34, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3R,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl] 4-acetylpiperazine-1-carboxylate is sourced from PubChem (CID 11526349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).