tert-butyl 4-[(2S)-2,5-bis[(4-chlorophenyl)methyl]-4-methylsulfonylpiperazin-1-yl]piperidine-1-carboxylate

C29H39Cl2N3O4S — CID 126668105

IUPACtert-butyl 4-[(2S)-2,5-bis[(4-chlorophenyl)methyl]-4-methylsulfonylpiperazin-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N2CC(Cc3ccc(Cl)cc3)N(S(C)(=O)=O)C[C@@H]2Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C29H39Cl2N3O4S/c1-29(2,3)38-28(35)32-15-13-25(14-16-32)33-19-27(18-22-7-11-24(31)12-8-22)34(39(4,36)37)20-26(33)17-21-5-9-23(30)10-6-21/h5-12,25-27H,13-20H2,1-4H3/t26-,27?/m0/s1
InChIKeyCWXZKKJTHQTFTK-QBHOUYDASA-N
MW596.62 g/mol
LogP5.49
Rot. Bonds6

About tert-butyl 4-[(2S)-2,5-bis[(4-chlorophenyl)methyl]-4-methylsulfonylpiperazin-1-yl]piperidine-1-carboxylate

tert-butyl 4-[(2S)-2,5-bis[(4-chlorophenyl)methyl]-4-methylsulfonylpiperazin-1-yl]piperidine-1-carboxylate (PubChem CID 126668105) has the molecular formula C29H39Cl2N3O4S and a molecular weight of 596.62 g/mol. Its IUPAC name is tert-butyl 4-[(2S)-2,5-bis[(4-chlorophenyl)methyl]-4-methylsulfonylpiperazin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2S)-2,5-bis[(4-chlorophenyl)methyl]-4-methylsulfonylpiperazin-1-yl]piperidine-1-carboxylate
PubChem CID126668105
Molecular FormulaC29H39Cl2N3O4S
Molecular Weight596.62 g/mol
Exact Mass595.20
IUPAC Nametert-butyl 4-[(2S)-2,5-bis[(4-chlorophenyl)methyl]-4-methylsulfonylpiperazin-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N2CC(Cc3ccc(Cl)cc3)N(S(C)(=O)=O)C[C@@H]2Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C29H39Cl2N3O4S/c1-29(2,3)38-28(35)32-15-13-25(14-16-32)33-19-27(18-22-7-11-24(31)12-8-22)34(39(4,36)37)20-26(33)17-21-5-9-23(30)10-6-21/h5-12,25-27H,13-20H2,1-4H3/t26-,27?/m0/s1
InChIKeyCWXZKKJTHQTFTK-QBHOUYDASA-N
XLogP5.49
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.62
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[(2S)-2,5-bis[(4-chlorophenyl)methyl]-4-methylsulfonylpiperazin-1-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

CID 161010257
CID 161010257
(2S)-2,5-bis[(4-chlorophenyl)methyl]-1-methylsulfonyl-4-piperidin-4-ylpiperazine
CID 126670146
tert-butyl 4-[7-[(4-chlorophenyl)methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]piperidine-1-carboxylate;ethane
CID 155577050
tert-butyl 4-[5-[(4-chlorophenyl)methyl]-2-(methylcarbamoyl)morpholin-4-yl]piperidine-1-carboxylate
CID 126667914
(8aS)-3-[(4-chlorophenyl)methyl]-2-piperidin-4-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;tert-butyl 4-[(8aS)-3-[(4-chlorophenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]piperidine-1-carboxylate;methane
CID 157266073
tert-butyl 4-[(3S)-3-[(4-chlorophenyl)methyl]-6-methylidene-1,4-oxazepan-4-yl]piperidine-1-carboxylate
CID 126642112
tert-butyl (2R,5R)-2-[(4-chlorophenyl)methyl]-5-methylsulfonylpiperidine-1-carboxylate
CID 169321059
tert-butyl 4-[(4-chlorophenyl)methylsulfonyl]-3-methylpiperazine-1-carboxylate
CID 71635039
(3S)-3-amino-4-(4-chlorophenyl)-2-methylbutan-2-ol;tert-butyl 4-[3-[(4-chlorophenyl)methyl]-2,2-dimethylmorpholin-4-yl]piperidine-1-carboxylate
CID 159796959
tert-butyl 4-(4-chlorobenzoyl)piperidine-1-carboxylate
CID 10519988
tert-butyl 4-[2-(4-chlorophenyl)ethylamino]piperidine-1-carboxylate
CID 75365665
tert-butyl (2R,5R)-2-[(4-chlorophenyl)methyl]-5-methylsulfanylpiperidine-1-carboxylate
CID 169321166

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2S)-2,5-bis[(4-chlorophenyl)methyl]-4-methylsulfonylpiperazin-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2S)-2,5-bis[(4-chlorophenyl)methyl]-4-methylsulfonylpiperazin-1-yl]piperidine-1-carboxylate (CID 126668105) is tert-butyl 4-[(2S)-2,5-bis[(4-chlorophenyl)methyl]-4-methylsulfonylpiperazin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2S)-2,5-bis[(4-chlorophenyl)methyl]-4-methylsulfonylpiperazin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2S)-2,5-bis[(4-chlorophenyl)methyl]-4-methylsulfonylpiperazin-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(N2CC(Cc3ccc(Cl)cc3)N(S(C)(=O)=O)C[C@@H]2Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of tert-butyl 4-[(2S)-2,5-bis[(4-chlorophenyl)methyl]-4-methylsulfonylpiperazin-1-yl]piperidine-1-carboxylate?
The InChIKey is CWXZKKJTHQTFTK-QBHOUYDASA-N. The full InChI is InChI=1S/C29H39Cl2N3O4S/c1-29(2,3)38-28(35)32-15-13-25(14-16-32)33-19-27(18-22-7-11-24(31)12-8-22)34(39(4,36)37)20-26(33)17-21-5-9-23(30)10-6-21/h5-12,25-27H,13-20H2,1-4H3/t26-,27?/m0/s1.
What are the key properties of tert-butyl 4-[(2S)-2,5-bis[(4-chlorophenyl)methyl]-4-methylsulfonylpiperazin-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[(2S)-2,5-bis[(4-chlorophenyl)methyl]-4-methylsulfonylpiperazin-1-yl]piperidine-1-carboxylate has a molecular weight of 596.62 g/mol, XLogP of 5.49, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2S)-2,5-bis[(4-chlorophenyl)methyl]-4-methylsulfonylpiperazin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 126668105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).