[1-[(3R,5R)-4-(4-chlorophenyl)sulfonyl-5-(cyclopropylmethyl)morpholin-3-yl]cyclopropyl] (2S,5R)-2-ethyl-5-methyl-4-methylsulfonylpiperazine-1-carboxylate

C26H38ClN3O7S2 — CID 59389179

IUPAC[1-[(3R,5R)-4-(4-chlorophenyl)sulfonyl-5-(cyclopropylmethyl)morpholin-3-yl]cyclopropyl] (2S,5R)-2-ethyl-5-methyl-4-methylsulfonylpiperazine-1-carboxylate
SMILESCC[C@H]1CN(S(C)(=O)=O)[C@H](C)CN1C(=O)OC1([C@H]2COC[C@@H](CC3CC3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C26H38ClN3O7S2/c1-4-21-15-29(38(3,32)33)18(2)14-28(21)25(31)37-26(11-12-26)24-17-36-16-22(13-19-5-6-19)30(24)39(34,35)23-9-7-20(27)8-10-23/h7-10,18-19,21-22,24H,4-6,11-17H2,1-3H3/t18-,21+,22-,24-/m1/s1
InChIKeyGAYDOEGRZRNMQN-JITXHHKSSA-N
MW604.19 g/mol
LogP3.31
Rot. Bonds8

About [1-[(3R,5R)-4-(4-chlorophenyl)sulfonyl-5-(cyclopropylmethyl)morpholin-3-yl]cyclopropyl] (2S,5R)-2-ethyl-5-methyl-4-methylsulfonylpiperazine-1-carboxylate

[1-[(3R,5R)-4-(4-chlorophenyl)sulfonyl-5-(cyclopropylmethyl)morpholin-3-yl]cyclopropyl] (2S,5R)-2-ethyl-5-methyl-4-methylsulfonylpiperazine-1-carboxylate (PubChem CID 59389179) has the molecular formula C26H38ClN3O7S2 and a molecular weight of 604.19 g/mol. Its IUPAC name is [1-[(3R,5R)-4-(4-chlorophenyl)sulfonyl-5-(cyclopropylmethyl)morpholin-3-yl]cyclopropyl] (2S,5R)-2-ethyl-5-methyl-4-methylsulfonylpiperazine-1-carboxylate.

Molecular Properties

Compound Name[1-[(3R,5R)-4-(4-chlorophenyl)sulfonyl-5-(cyclopropylmethyl)morpholin-3-yl]cyclopropyl] (2S,5R)-2-ethyl-5-methyl-4-methylsulfonylpiperazine-1-carboxylate
PubChem CID59389179
Molecular FormulaC26H38ClN3O7S2
Molecular Weight604.19 g/mol
Exact Mass603.18
IUPAC Name[1-[(3R,5R)-4-(4-chlorophenyl)sulfonyl-5-(cyclopropylmethyl)morpholin-3-yl]cyclopropyl] (2S,5R)-2-ethyl-5-methyl-4-methylsulfonylpiperazine-1-carboxylate
SMILESCC[C@H]1CN(S(C)(=O)=O)[C@H](C)CN1C(=O)OC1([C@H]2COC[C@@H](CC3CC3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C26H38ClN3O7S2/c1-4-21-15-29(38(3,32)33)18(2)14-28(21)25(31)37-26(11-12-26)24-17-36-16-22(13-19-5-6-19)30(24)39(34,35)23-9-7-20(27)8-10-23/h7-10,18-19,21-22,24H,4-6,11-17H2,1-3H3/t18-,21+,22-,24-/m1/s1
InChIKeyGAYDOEGRZRNMQN-JITXHHKSSA-N
XLogP3.31
TPSA113.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.19
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [1-[(3R,5R)-4-(4-chlorophenyl)sulfonyl-5-(cyclopropylmethyl)morpholin-3-yl]cyclopropyl] (2S,5R)-2-ethyl-5-methyl-4-methylsulfonylpiperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[(3R,5R)-4-(4-chlorophenyl)sulfonyl-5-(cyclopropylmethyl)morpholin-3-yl]cyclopropyl] (2S,5R)-2-ethyl-5-methyl-4-methylsulfonylpiperazine-1-carboxylate?
The IUPAC name of [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) is [1-[(3R,5R)-4-(4-chlorophenyl)sulfonyl-5-(cyclopropylmethyl)morpholin-3-yl]cyclopropyl] (2S,5R)-2-ethyl-5-methyl-4-methylsulfonylpiperazine-1-carboxylate.
What is the SMILES notation for [1-[(3R,5R)-4-(4-chlorophenyl)sulfonyl-5-(cyclopropylmethyl)morpholin-3-yl]cyclopropyl] (2S,5R)-2-ethyl-5-methyl-4-methylsulfonylpiperazine-1-carboxylate?
The canonical SMILES for [1-[(3R,5R)-4-(4-chlorophenyl)sulfonyl-5-(cyclopropylmethyl)morpholin-3-yl]cyclopropyl] (2S,5R)-2-ethyl-5-methyl-4-methylsulfonylpiperazine-1-carboxylate is CC[C@H]1CN(S(C)(=O)=O)[C@H](C)CN1C(=O)OC1([C@H]2COC[C@@H](CC3CC3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of [1-[(3R,5R)-4-(4-chlorophenyl)sulfonyl-5-(cyclopropylmethyl)morpholin-3-yl]cyclopropyl] (2S,5R)-2-ethyl-5-methyl-4-methylsulfonylpiperazine-1-carboxylate?
The InChIKey is GAYDOEGRZRNMQN-JITXHHKSSA-N. The full InChI is InChI=1S/C26H38ClN3O7S2/c1-4-21-15-29(38(3,32)33)18(2)14-28(21)25(31)37-26(11-12-26)24-17-36-16-22(13-19-5-6-19)30(24)39(34,35)23-9-7-20(27)8-10-23/h7-10,18-19,21-22,24H,4-6,11-17H2,1-3H3/t18-,21+,22-,24-/m1/s1.
What are the key properties of [1-[(3R,5R)-4-(4-chlorophenyl)sulfonyl-5-(cyclopropylmethyl)morpholin-3-yl]cyclopropyl] (2S,5R)-2-ethyl-5-methyl-4-methylsulfonylpiperazine-1-carboxylate?
[1-[(3R,5R)-4-(4-chlorophenyl)sulfonyl-5-(cyclopropylmethyl)morpholin-3-yl]cyclopropyl] (2S,5R)-2-ethyl-5-methyl-4-methylsulfonylpiperazine-1-carboxylate has a molecular weight of 604.19 g/mol, XLogP of 3.31, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3R,5R)-4-(4-chlorophenyl)sulfonyl-5-(cyclopropylmethyl)morpholin-3-yl]cyclopropyl] (2S,5R)-2-ethyl-5-methyl-4-methylsulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 59389179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).