[1-[[(3S,5R)-4-(4-chlorophenyl)sulfonyl-5-(cyclopropylmethyl)morpholin-3-yl]methyl]cyclopropyl] morpholine-4-carboxylate

C23H31ClN2O6S — CID 143164491

IUPAC[1-[[(3S,5R)-4-(4-chlorophenyl)sulfonyl-5-(cyclopropylmethyl)morpholin-3-yl]methyl]cyclopropyl] morpholine-4-carboxylate
SMILESO=C(OC1(C[C@H]2COC[C@@H](CC3CC3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1)N1CCOCC1
InChIInChI=1S/C23H31ClN2O6S/c24-18-3-5-21(6-4-18)33(28,29)26-19(13-17-1-2-17)15-31-16-20(26)14-23(7-8-23)32-22(27)25-9-11-30-12-10-25/h3-6,17,19-20H,1-2,7-16H2/t19-,20+/m1/s1
InChIKeyLLGKYYYPITXDCF-UXHICEINSA-N
MW499.03 g/mol
LogP3.29
Rot. Bonds7

About [1-[[(3S,5R)-4-(4-chlorophenyl)sulfonyl-5-(cyclopropylmethyl)morpholin-3-yl]methyl]cyclopropyl] morpholine-4-carboxylate

[1-[[(3S,5R)-4-(4-chlorophenyl)sulfonyl-5-(cyclopropylmethyl)morpholin-3-yl]methyl]cyclopropyl] morpholine-4-carboxylate (PubChem CID 143164491) has the molecular formula C23H31ClN2O6S and a molecular weight of 499.03 g/mol. Its IUPAC name is [1-[[(3S,5R)-4-(4-chlorophenyl)sulfonyl-5-(cyclopropylmethyl)morpholin-3-yl]methyl]cyclopropyl] morpholine-4-carboxylate.

Molecular Properties

Compound Name[1-[[(3S,5R)-4-(4-chlorophenyl)sulfonyl-5-(cyclopropylmethyl)morpholin-3-yl]methyl]cyclopropyl] morpholine-4-carboxylate
PubChem CID143164491
Molecular FormulaC23H31ClN2O6S
Molecular Weight499.03 g/mol
Exact Mass498.16
IUPAC Name[1-[[(3S,5R)-4-(4-chlorophenyl)sulfonyl-5-(cyclopropylmethyl)morpholin-3-yl]methyl]cyclopropyl] morpholine-4-carboxylate
SMILESO=C(OC1(C[C@H]2COC[C@@H](CC3CC3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1)N1CCOCC1
InChIInChI=1S/C23H31ClN2O6S/c24-18-3-5-21(6-4-18)33(28,29)26-19(13-17-1-2-17)15-31-16-20(26)14-23(7-8-23)32-22(27)25-9-11-30-12-10-25/h3-6,17,19-20H,1-2,7-16H2/t19-,20+/m1/s1
InChIKeyLLGKYYYPITXDCF-UXHICEINSA-N
XLogP3.29
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.03
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [1-[[(3S,5R)-4-(4-chlorophenyl)sulfonyl-5-(cyclopropylmethyl)morpholin-3-yl]methyl]cyclopropyl] morpholine-4-carboxylate with MolForge

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Related Compounds

[1-[(3R,5R)-4-(4-chlorophenyl)sulfonyl-5-(cyclopropylmethyl)morpholin-3-yl]cyclopropyl] 4-carbamoylpiperidine-1-carboxylate
CID 11497376
[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
methyl (3R,5R)-4-(4-chlorophenyl)sulfonyl-5-(cyclopropylmethyl)morpholine-3-carboxylate
CID 134943572
[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)-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] (2S,5R)-2-ethyl-5-methyl-4-methylsulfonylpiperazine-1-carboxylate
CID 59389179
[1-[(3R,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl] 4-acetylpiperazine-1-carboxylate
CID 11526349
[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
[4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]methyl 3-hydroxypyrrolidine-1-carboxylate
CID 67347023
2-[1-[1-(4-chlorophenyl)sulfonyl-6-cyclopropyl-4-methylpiperidin-2-yl]cyclopropyl]-1-morpholin-4-ylethanone
CID 70331736
[1-[(3R,5R)-4-(5-chlorothiophen-2-yl)sulfonyl-5-(cyclopropylmethyl)morpholin-3-yl]cyclopropyl] (3R,5S)-3,5-dimethylpiperazine-1-carboxylate;[1-[(3R,5R)-4-(5-chlorothiophen-2-yl)sulfonyl-5-(cyclopropylmethyl)morpholin-3-yl]cyclopropyl] 4-methyl-3-oxopiperazine-1-carboxylate;[1-[(3R,5R)-4-(5-chlorothiophen-2-yl)sulfonyl-5-(cyclopropylmethyl)morpholin-3-yl]cyclopropyl] piperidine-1-carboxylate
CID 158231191

Frequently Asked Questions

What is the IUPAC name of [1-[[(3S,5R)-4-(4-chlorophenyl)sulfonyl-5-(cyclopropylmethyl)morpholin-3-yl]methyl]cyclopropyl] morpholine-4-carboxylate?
The IUPAC name of [1-[[(3S,5R)-4-(4-chlorophenyl)sulfonyl-5-(cyclopropylmethyl)morpholin-3-yl]methyl]cyclopropyl] morpholine-4-carboxylate (CID 143164491) is [1-[[(3S,5R)-4-(4-chlorophenyl)sulfonyl-5-(cyclopropylmethyl)morpholin-3-yl]methyl]cyclopropyl] morpholine-4-carboxylate.
What is the SMILES notation for [1-[[(3S,5R)-4-(4-chlorophenyl)sulfonyl-5-(cyclopropylmethyl)morpholin-3-yl]methyl]cyclopropyl] morpholine-4-carboxylate?
The canonical SMILES for [1-[[(3S,5R)-4-(4-chlorophenyl)sulfonyl-5-(cyclopropylmethyl)morpholin-3-yl]methyl]cyclopropyl] morpholine-4-carboxylate is O=C(OC1(C[C@H]2COC[C@@H](CC3CC3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1)N1CCOCC1.
What is the InChIKey of [1-[[(3S,5R)-4-(4-chlorophenyl)sulfonyl-5-(cyclopropylmethyl)morpholin-3-yl]methyl]cyclopropyl] morpholine-4-carboxylate?
The InChIKey is LLGKYYYPITXDCF-UXHICEINSA-N. The full InChI is InChI=1S/C23H31ClN2O6S/c24-18-3-5-21(6-4-18)33(28,29)26-19(13-17-1-2-17)15-31-16-20(26)14-23(7-8-23)32-22(27)25-9-11-30-12-10-25/h3-6,17,19-20H,1-2,7-16H2/t19-,20+/m1/s1.
What are the key properties of [1-[[(3S,5R)-4-(4-chlorophenyl)sulfonyl-5-(cyclopropylmethyl)morpholin-3-yl]methyl]cyclopropyl] morpholine-4-carboxylate?
[1-[[(3S,5R)-4-(4-chlorophenyl)sulfonyl-5-(cyclopropylmethyl)morpholin-3-yl]methyl]cyclopropyl] morpholine-4-carboxylate has a molecular weight of 499.03 g/mol, XLogP of 3.29, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[(3S,5R)-4-(4-chlorophenyl)sulfonyl-5-(cyclopropylmethyl)morpholin-3-yl]methyl]cyclopropyl] morpholine-4-carboxylate is sourced from PubChem (CID 143164491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).