[(2R)-1-(4-chlorophenyl)sulfonyl-5-[(1R)-3,5-difluorocyclohexa-2,4-dien-1-yl]piperidin-2-yl]methyl 4-(cyclopropylmethyl)piperazine-1-carboxylate

C27H34ClF2N3O4S — CID 71201465

IUPAC[(2R)-1-(4-chlorophenyl)sulfonyl-5-[(1R)-3,5-difluorocyclohexa-2,4-dien-1-yl]piperidin-2-yl]methyl 4-(cyclopropylmethyl)piperazine-1-carboxylate
SMILESO=C(OC[C@H]1CCC([C@@H]2C=C(F)C=C(F)C2)CN1S(=O)(=O)c1ccc(Cl)cc1)N1CCN(CC2CC2)CC1
InChIInChI=1S/C27H34ClF2N3O4S/c28-22-4-7-26(8-5-22)38(35,36)33-17-20(21-13-23(29)15-24(30)14-21)3-6-25(33)18-37-27(34)32-11-9-31(10-12-32)16-19-1-2-19/h4-5,7-8,13,15,19-21,25H,1-3,6,9-12,14,16-18H2/t20?,21-,25-/m1/s1
InChIKeyOTROHRJUAQBYMT-NOCHFJEPSA-N
MW570.10 g/mol
LogP5.00
Rot. Bonds7

About [(2R)-1-(4-chlorophenyl)sulfonyl-5-[(1R)-3,5-difluorocyclohexa-2,4-dien-1-yl]piperidin-2-yl]methyl 4-(cyclopropylmethyl)piperazine-1-carboxylate

[(2R)-1-(4-chlorophenyl)sulfonyl-5-[(1R)-3,5-difluorocyclohexa-2,4-dien-1-yl]piperidin-2-yl]methyl 4-(cyclopropylmethyl)piperazine-1-carboxylate (PubChem CID 71201465) has the molecular formula C27H34ClF2N3O4S and a molecular weight of 570.10 g/mol. Its IUPAC name is [(2R)-1-(4-chlorophenyl)sulfonyl-5-[(1R)-3,5-difluorocyclohexa-2,4-dien-1-yl]piperidin-2-yl]methyl 4-(cyclopropylmethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(4-chlorophenyl)sulfonyl-5-[(1R)-3,5-difluorocyclohexa-2,4-dien-1-yl]piperidin-2-yl]methyl 4-(cyclopropylmethyl)piperazine-1-carboxylate
PubChem CID71201465
Molecular FormulaC27H34ClF2N3O4S
Molecular Weight570.10 g/mol
Exact Mass569.19
IUPAC Name[(2R)-1-(4-chlorophenyl)sulfonyl-5-[(1R)-3,5-difluorocyclohexa-2,4-dien-1-yl]piperidin-2-yl]methyl 4-(cyclopropylmethyl)piperazine-1-carboxylate
SMILESO=C(OC[C@H]1CCC([C@@H]2C=C(F)C=C(F)C2)CN1S(=O)(=O)c1ccc(Cl)cc1)N1CCN(CC2CC2)CC1
InChIInChI=1S/C27H34ClF2N3O4S/c28-22-4-7-26(8-5-22)38(35,36)33-17-20(21-13-23(29)15-24(30)14-21)3-6-25(33)18-37-27(34)32-11-9-31(10-12-32)16-19-1-2-19/h4-5,7-8,13,15,19-21,25H,1-3,6,9-12,14,16-18H2/t20?,21-,25-/m1/s1
InChIKeyOTROHRJUAQBYMT-NOCHFJEPSA-N
XLogP5.00
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.10
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(2R)-1-(4-chlorophenyl)sulfonyl-5-[(1R)-3,5-difluorocyclohexa-2,4-dien-1-yl]piperidin-2-yl]methyl 4-(cyclopropylmethyl)piperazine-1-carboxylate with MolForge

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Related Compounds

[1-[1-(4-chlorophenyl)sulfonyl-6-cyclopropylpiperidin-2-yl]cyclopropyl] 4-(cyclopropylmethyl)piperazine-1-carboxylate
CID 58850291
ethyl 4-[(2R)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]piperazine-1-carboxylate
CID 41024904
[1-(4-chlorophenyl)sulfonyl-6-(3,5-difluorophenyl)piperidin-2-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate
CID 58850131
[(2S)-1-(4-chlorophenyl)sulfonylpiperidin-2-yl]methyl (2S)-4-(2-hydroxyethyl)-2-methylpiperazine-1-carboxylate
CID 67586041
[(2S,6R)-1-(4-chlorophenyl)sulfonyl-6-propan-2-ylpiperidin-2-yl]methyl 4-(2-hydroxyethyl)piperazine-1-carboxylate
CID 58850263
ethyl 4-[(3R)-1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]piperazine-1-carboxylate
CID 98670288
[4-(4-chlorophenyl)sulfonyl-5-(3,5-difluorophenyl)morpholin-3-yl]methyl 4-(2-hydroxyethyl)piperazine-1-carboxylate
CID 67347004
[(2S,6R)-1-(4-chlorophenyl)sulfonyl-6-(2,5-difluorophenyl)piperidin-2-yl]methyl 4-cyclohexylpiperazine-1-carboxylate
CID 58850166
[4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]methyl 3-hydroxypyrrolidine-1-carboxylate
CID 67347023
[(2S,6R)-1-(4-chlorophenyl)sulfonyl-6-cyclopropylpiperidin-2-yl]methyl 4-pyridin-2-ylpiperazine-1-carboxylate
CID 58850174
ethyl 4-(3-chloro-4-fluorophenyl)sulfonylpiperazine-1-carboxylate
CID 3871866
[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-[3-(trifluoromethyl)phenyl]piperidin-2-yl]methyl 4-propylpiperazine-1-carboxylate
CID 10289931

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-chlorophenyl)sulfonyl-5-[(1R)-3,5-difluorocyclohexa-2,4-dien-1-yl]piperidin-2-yl]methyl 4-(cyclopropylmethyl)piperazine-1-carboxylate?
The IUPAC name of [(2R)-1-(4-chlorophenyl)sulfonyl-5-[(1R)-3,5-difluorocyclohexa-2,4-dien-1-yl]piperidin-2-yl]methyl 4-(cyclopropylmethyl)piperazine-1-carboxylate (CID 71201465) is [(2R)-1-(4-chlorophenyl)sulfonyl-5-[(1R)-3,5-difluorocyclohexa-2,4-dien-1-yl]piperidin-2-yl]methyl 4-(cyclopropylmethyl)piperazine-1-carboxylate.
What is the SMILES notation for [(2R)-1-(4-chlorophenyl)sulfonyl-5-[(1R)-3,5-difluorocyclohexa-2,4-dien-1-yl]piperidin-2-yl]methyl 4-(cyclopropylmethyl)piperazine-1-carboxylate?
The canonical SMILES for [(2R)-1-(4-chlorophenyl)sulfonyl-5-[(1R)-3,5-difluorocyclohexa-2,4-dien-1-yl]piperidin-2-yl]methyl 4-(cyclopropylmethyl)piperazine-1-carboxylate is O=C(OC[C@H]1CCC([C@@H]2C=C(F)C=C(F)C2)CN1S(=O)(=O)c1ccc(Cl)cc1)N1CCN(CC2CC2)CC1.
What is the InChIKey of [(2R)-1-(4-chlorophenyl)sulfonyl-5-[(1R)-3,5-difluorocyclohexa-2,4-dien-1-yl]piperidin-2-yl]methyl 4-(cyclopropylmethyl)piperazine-1-carboxylate?
The InChIKey is OTROHRJUAQBYMT-NOCHFJEPSA-N. The full InChI is InChI=1S/C27H34ClF2N3O4S/c28-22-4-7-26(8-5-22)38(35,36)33-17-20(21-13-23(29)15-24(30)14-21)3-6-25(33)18-37-27(34)32-11-9-31(10-12-32)16-19-1-2-19/h4-5,7-8,13,15,19-21,25H,1-3,6,9-12,14,16-18H2/t20?,21-,25-/m1/s1.
What are the key properties of [(2R)-1-(4-chlorophenyl)sulfonyl-5-[(1R)-3,5-difluorocyclohexa-2,4-dien-1-yl]piperidin-2-yl]methyl 4-(cyclopropylmethyl)piperazine-1-carboxylate?
[(2R)-1-(4-chlorophenyl)sulfonyl-5-[(1R)-3,5-difluorocyclohexa-2,4-dien-1-yl]piperidin-2-yl]methyl 4-(cyclopropylmethyl)piperazine-1-carboxylate has a molecular weight of 570.10 g/mol, XLogP of 5.00, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-chlorophenyl)sulfonyl-5-[(1R)-3,5-difluorocyclohexa-2,4-dien-1-yl]piperidin-2-yl]methyl 4-(cyclopropylmethyl)piperazine-1-carboxylate is sourced from PubChem (CID 71201465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).