[1-[1-(4-chlorophenyl)sulfonyl-6-cyclopropylpiperidin-2-yl]cyclopropyl] 4-(cyclopropylmethyl)piperazine-1-carboxylate

C26H36ClN3O4S — CID 58850291

IUPAC[1-[1-(4-chlorophenyl)sulfonyl-6-cyclopropylpiperidin-2-yl]cyclopropyl] 4-(cyclopropylmethyl)piperazine-1-carboxylate
SMILESO=C(OC1(C2CCCC(C3CC3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1)N1CCN(CC2CC2)CC1
InChIInChI=1S/C26H36ClN3O4S/c27-21-8-10-22(11-9-21)35(32,33)30-23(20-6-7-20)2-1-3-24(30)26(12-13-26)34-25(31)29-16-14-28(15-17-29)18-19-4-5-19/h8-11,19-20,23-24H,1-7,12-18H2
InChIKeyIZWLNANGEZKWDE-UHFFFAOYSA-N
MW522.11 g/mol
LogP4.36
Rot. Bonds7

About [1-[1-(4-chlorophenyl)sulfonyl-6-cyclopropylpiperidin-2-yl]cyclopropyl] 4-(cyclopropylmethyl)piperazine-1-carboxylate

[1-[1-(4-chlorophenyl)sulfonyl-6-cyclopropylpiperidin-2-yl]cyclopropyl] 4-(cyclopropylmethyl)piperazine-1-carboxylate (PubChem CID 58850291) has the molecular formula C26H36ClN3O4S and a molecular weight of 522.11 g/mol. Its IUPAC name is [1-[1-(4-chlorophenyl)sulfonyl-6-cyclopropylpiperidin-2-yl]cyclopropyl] 4-(cyclopropylmethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Name[1-[1-(4-chlorophenyl)sulfonyl-6-cyclopropylpiperidin-2-yl]cyclopropyl] 4-(cyclopropylmethyl)piperazine-1-carboxylate
PubChem CID58850291
Molecular FormulaC26H36ClN3O4S
Molecular Weight522.11 g/mol
Exact Mass521.21
IUPAC Name[1-[1-(4-chlorophenyl)sulfonyl-6-cyclopropylpiperidin-2-yl]cyclopropyl] 4-(cyclopropylmethyl)piperazine-1-carboxylate
SMILESO=C(OC1(C2CCCC(C3CC3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1)N1CCN(CC2CC2)CC1
InChIInChI=1S/C26H36ClN3O4S/c27-21-8-10-22(11-9-21)35(32,33)30-23(20-6-7-20)2-1-3-24(30)26(12-13-26)34-25(31)29-16-14-28(15-17-29)18-19-4-5-19/h8-11,19-20,23-24H,1-7,12-18H2
InChIKeyIZWLNANGEZKWDE-UHFFFAOYSA-N
XLogP4.36
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.11
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[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-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-[1-[1-(4-chlorophenyl)sulfonyl-6-cyclopropylpiperidin-2-yl]cyclopropyl]ethanone
CID 11540894
[1-[(3R,5R)-4-(4-chlorophenyl)sulfonyl-5-(cyclopropylmethyl)morpholin-3-yl]cyclopropyl] 4-carbamoylpiperidine-1-carboxylate
CID 11497376
[1-[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-(3,5-difluorophenyl)piperidin-2-yl]cyclopropyl] 4-carbamoyl-4-piperidin-1-ylpiperidine-1-carboxylate
CID 58850147
2-[1-[1-(4-chlorophenyl)sulfonyl-6-cyclopropylpiperidin-2-yl]cyclopropyl]-1-[4-(2-hydroxyethyl)-3-methylpiperazin-1-yl]ethanone
CID 11663646
[1-[(2R,6R)-1-(4-chlorophenyl)sulfonyl-6-ethylpiperidin-2-yl]cyclopropyl] 3-ethyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 58932380
[(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
[1-[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-(5-fluoro-3-pyridinyl)piperidin-2-yl]cyclopropyl] 4-methyl-4-piperidin-1-ylpiperidine-1-carboxylate
CID 58932381
[1-[(2R,6S)-1-(4-chloro-2-fluorophenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] 4-(2-ethoxy-2-oxoethyl)piperazine-1-carboxylate
CID 24770709
[1-[(3R,5R)-4-(4-chlorophenyl)sulfonyl-5-propylmorpholin-3-yl]cyclopropyl] 4-hydroxypiperidine-1-carboxylate
CID 11562172
[(2S,6R)-1-(4-chlorophenyl)sulfonyl-6-cyclopropylpiperidin-2-yl]methyl 4-pyridin-2-ylpiperazine-1-carboxylate
CID 58850174

Frequently Asked Questions

What is the IUPAC name of [1-[1-(4-chlorophenyl)sulfonyl-6-cyclopropylpiperidin-2-yl]cyclopropyl] 4-(cyclopropylmethyl)piperazine-1-carboxylate?
The IUPAC name of [1-[1-(4-chlorophenyl)sulfonyl-6-cyclopropylpiperidin-2-yl]cyclopropyl] 4-(cyclopropylmethyl)piperazine-1-carboxylate (CID 58850291) is [1-[1-(4-chlorophenyl)sulfonyl-6-cyclopropylpiperidin-2-yl]cyclopropyl] 4-(cyclopropylmethyl)piperazine-1-carboxylate.
What is the SMILES notation for [1-[1-(4-chlorophenyl)sulfonyl-6-cyclopropylpiperidin-2-yl]cyclopropyl] 4-(cyclopropylmethyl)piperazine-1-carboxylate?
The canonical SMILES for [1-[1-(4-chlorophenyl)sulfonyl-6-cyclopropylpiperidin-2-yl]cyclopropyl] 4-(cyclopropylmethyl)piperazine-1-carboxylate is O=C(OC1(C2CCCC(C3CC3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1)N1CCN(CC2CC2)CC1.
What is the InChIKey of [1-[1-(4-chlorophenyl)sulfonyl-6-cyclopropylpiperidin-2-yl]cyclopropyl] 4-(cyclopropylmethyl)piperazine-1-carboxylate?
The InChIKey is IZWLNANGEZKWDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36ClN3O4S/c27-21-8-10-22(11-9-21)35(32,33)30-23(20-6-7-20)2-1-3-24(30)26(12-13-26)34-25(31)29-16-14-28(15-17-29)18-19-4-5-19/h8-11,19-20,23-24H,1-7,12-18H2.
What are the key properties of [1-[1-(4-chlorophenyl)sulfonyl-6-cyclopropylpiperidin-2-yl]cyclopropyl] 4-(cyclopropylmethyl)piperazine-1-carboxylate?
[1-[1-(4-chlorophenyl)sulfonyl-6-cyclopropylpiperidin-2-yl]cyclopropyl] 4-(cyclopropylmethyl)piperazine-1-carboxylate has a molecular weight of 522.11 g/mol, XLogP of 4.36, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-(4-chlorophenyl)sulfonyl-6-cyclopropylpiperidin-2-yl]cyclopropyl] 4-(cyclopropylmethyl)piperazine-1-carboxylate is sourced from PubChem (CID 58850291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).