[(2S)-1-(4-chlorophenyl)sulfonylpiperidin-2-yl]methyl (2S)-4-(2-hydroxyethyl)-2-methylpiperazine-1-carboxylate

C20H30ClN3O5S — CID 67586041

IUPAC[(2S)-1-(4-chlorophenyl)sulfonylpiperidin-2-yl]methyl (2S)-4-(2-hydroxyethyl)-2-methylpiperazine-1-carboxylate
SMILESC[C@H]1CN(CCO)CCN1C(=O)OC[C@@H]1CCCCN1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H30ClN3O5S/c1-16-14-22(12-13-25)10-11-23(16)20(26)29-15-18-4-2-3-9-24(18)30(27,28)19-7-5-17(21)6-8-19/h5-8,16,18,25H,2-4,9-15H2,1H3/t16-,18-/m0/s1
InChIKeyNONTUOPNDCDCED-WMZOPIPTSA-N
MW460.00 g/mol
LogP2.02
Rot. Bonds6

About [(2S)-1-(4-chlorophenyl)sulfonylpiperidin-2-yl]methyl (2S)-4-(2-hydroxyethyl)-2-methylpiperazine-1-carboxylate

[(2S)-1-(4-chlorophenyl)sulfonylpiperidin-2-yl]methyl (2S)-4-(2-hydroxyethyl)-2-methylpiperazine-1-carboxylate (PubChem CID 67586041) has the molecular formula C20H30ClN3O5S and a molecular weight of 460.00 g/mol. Its IUPAC name is [(2S)-1-(4-chlorophenyl)sulfonylpiperidin-2-yl]methyl (2S)-4-(2-hydroxyethyl)-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(4-chlorophenyl)sulfonylpiperidin-2-yl]methyl (2S)-4-(2-hydroxyethyl)-2-methylpiperazine-1-carboxylate
PubChem CID67586041
Molecular FormulaC20H30ClN3O5S
Molecular Weight460.00 g/mol
Exact Mass459.16
IUPAC Name[(2S)-1-(4-chlorophenyl)sulfonylpiperidin-2-yl]methyl (2S)-4-(2-hydroxyethyl)-2-methylpiperazine-1-carboxylate
SMILESC[C@H]1CN(CCO)CCN1C(=O)OC[C@@H]1CCCCN1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H30ClN3O5S/c1-16-14-22(12-13-25)10-11-23(16)20(26)29-15-18-4-2-3-9-24(18)30(27,28)19-7-5-17(21)6-8-19/h5-8,16,18,25H,2-4,9-15H2,1H3/t16-,18-/m0/s1
InChIKeyNONTUOPNDCDCED-WMZOPIPTSA-N
XLogP2.02
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.00
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-(4-chlorophenyl)sulfonylpiperidin-2-yl]ethanol
CID 54878321
[(2S,6R)-1-(4-chlorophenyl)sulfonyl-6-cyclopropylpiperidin-2-yl]methyl (2S)-4-cyclohexyl-2-methylpiperazine-1-carboxylate
CID 58850118
(2S)-1-(4-chlorophenyl)sulfonyl-2-methylpiperidine
CID 668791
[(2S,6R)-1-(4-chlorophenyl)sulfonyl-6-propan-2-ylpiperidin-2-yl]methyl 4-(2-hydroxyethyl)piperazine-1-carboxylate
CID 58850263
[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-phenylpiperidin-2-yl]methyl (2R)-4-cyclohexyl-2-methylpiperazine-1-carboxylate
CID 58850231
3-amino-N-[[1-(4-chlorophenyl)sulfonylpiperidin-2-yl]methyl]propanamide
CID 120584695
[(2R,6R)-1-(4-chlorophenyl)sulfonyl-6-methylpiperidin-2-yl]methyl 3-(azepan-1-yl)pyrrolidine-1-carboxylate
CID 58850114
[1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]methyl 2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 20613787
2-(4-chlorophenyl)-N-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]acetamide
CID 19114634
[1-(4-nitrophenyl)sulfonylpiperidin-2-yl]methyl acetate
CID 102353451
N-[2-[(2S)-1-(4-chlorophenyl)sulfonylpiperidin-2-yl]ethyl]-N'-cyclopentyloxamide
CID 41195965
2-(chloromethyl)-1-(4-chlorophenyl)sulfonylpyrrolidine
CID 63397694

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-chlorophenyl)sulfonylpiperidin-2-yl]methyl (2S)-4-(2-hydroxyethyl)-2-methylpiperazine-1-carboxylate?
The IUPAC name of [(2S)-1-(4-chlorophenyl)sulfonylpiperidin-2-yl]methyl (2S)-4-(2-hydroxyethyl)-2-methylpiperazine-1-carboxylate (CID 67586041) is [(2S)-1-(4-chlorophenyl)sulfonylpiperidin-2-yl]methyl (2S)-4-(2-hydroxyethyl)-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for [(2S)-1-(4-chlorophenyl)sulfonylpiperidin-2-yl]methyl (2S)-4-(2-hydroxyethyl)-2-methylpiperazine-1-carboxylate?
The canonical SMILES for [(2S)-1-(4-chlorophenyl)sulfonylpiperidin-2-yl]methyl (2S)-4-(2-hydroxyethyl)-2-methylpiperazine-1-carboxylate is C[C@H]1CN(CCO)CCN1C(=O)OC[C@@H]1CCCCN1S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of [(2S)-1-(4-chlorophenyl)sulfonylpiperidin-2-yl]methyl (2S)-4-(2-hydroxyethyl)-2-methylpiperazine-1-carboxylate?
The InChIKey is NONTUOPNDCDCED-WMZOPIPTSA-N. The full InChI is InChI=1S/C20H30ClN3O5S/c1-16-14-22(12-13-25)10-11-23(16)20(26)29-15-18-4-2-3-9-24(18)30(27,28)19-7-5-17(21)6-8-19/h5-8,16,18,25H,2-4,9-15H2,1H3/t16-,18-/m0/s1.
What are the key properties of [(2S)-1-(4-chlorophenyl)sulfonylpiperidin-2-yl]methyl (2S)-4-(2-hydroxyethyl)-2-methylpiperazine-1-carboxylate?
[(2S)-1-(4-chlorophenyl)sulfonylpiperidin-2-yl]methyl (2S)-4-(2-hydroxyethyl)-2-methylpiperazine-1-carboxylate has a molecular weight of 460.00 g/mol, XLogP of 2.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-chlorophenyl)sulfonylpiperidin-2-yl]methyl (2S)-4-(2-hydroxyethyl)-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 67586041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).