tert-butyl (2S)-2-[[(2,5-dichlorophenyl)methylsulfonylamino]methyl]piperidine-1-carboxylate

C18H26Cl2N2O4S — CID 97173536

IUPACtert-butyl (2S)-2-[[(2,5-dichlorophenyl)methylsulfonylamino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC[C@H]1CNS(=O)(=O)Cc1cc(Cl)ccc1Cl
InChIInChI=1S/C18H26Cl2N2O4S/c1-18(2,3)26-17(23)22-9-5-4-6-15(22)11-21-27(24,25)12-13-10-14(19)7-8-16(13)20/h7-8,10,15,21H,4-6,9,11-12H2,1-3H3/t15-/m0/s1
InChIKeyVAIQUYXKUKPODG-HNNXBMFYSA-N
MW437.39 g/mol
LogP4.20
Rot. Bonds5

About tert-butyl (2S)-2-[[(2,5-dichlorophenyl)methylsulfonylamino]methyl]piperidine-1-carboxylate

tert-butyl (2S)-2-[[(2,5-dichlorophenyl)methylsulfonylamino]methyl]piperidine-1-carboxylate (PubChem CID 97173536) has the molecular formula C18H26Cl2N2O4S and a molecular weight of 437.39 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(2,5-dichlorophenyl)methylsulfonylamino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[(2,5-dichlorophenyl)methylsulfonylamino]methyl]piperidine-1-carboxylate
PubChem CID97173536
Molecular FormulaC18H26Cl2N2O4S
Molecular Weight437.39 g/mol
Exact Mass436.10
IUPAC Nametert-butyl (2S)-2-[[(2,5-dichlorophenyl)methylsulfonylamino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC[C@H]1CNS(=O)(=O)Cc1cc(Cl)ccc1Cl
InChIInChI=1S/C18H26Cl2N2O4S/c1-18(2,3)26-17(23)22-9-5-4-6-15(22)11-21-27(24,25)12-13-10-14(19)7-8-16(13)20/h7-8,10,15,21H,4-6,9,11-12H2,1-3H3/t15-/m0/s1
InChIKeyVAIQUYXKUKPODG-HNNXBMFYSA-N
XLogP4.20
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.39
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2R)-2-[[(4-chlorophenyl)methylsulfonylamino]methyl]piperidine-1-carboxylate
CID 97173543
tert-butyl (2S)-2-[[(2,6-dichlorophenyl)methylsulfonylamino]methyl]piperidine-1-carboxylate
CID 97173532
tert-butyl 2-[[(2-fluorophenyl)methylsulfonylamino]methyl]piperidine-1-carboxylate
CID 71631754
tert-butyl (2R)-2-[[(2-fluorophenyl)methylsulfonylamino]methyl]pyrrolidine-1-carboxylate
CID 97172828
tert-butyl 2-[(3,4-dichloroanilino)methyl]piperidine-1-carboxylate
CID 106632864
tert-butyl 2-[[(3-fluorophenyl)methylsulfonylamino]methyl]pyrrolidine-1-carboxylate
CID 71631388
tert-butyl 2-[(4-chloroanilino)methyl]pyrrolidine-1-carboxylate
CID 106636403
tert-butyl (2S)-2-[(2,5-dichlorophenyl)methyl-methylcarbamoyl]piperidine-1-carboxylate
CID 97167054
tert-butyl 2-[(4-chloro-3-fluoroanilino)methyl]pyrrolidine-1-carboxylate
CID 106637428
tert-butyl (2R)-2-(methanesulfonamidomethyl)pyrrolidine-1-carboxylate
CID 134993115
tert-butyl 2-[[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]methyl]piperidine-1-carboxylate
CID 175986579
tert-butyl 4-[(2,5-dichlorophenyl)methylsulfonyl-methylamino]piperidine-1-carboxylate
CID 71647206

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(2,5-dichlorophenyl)methylsulfonylamino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[(2,5-dichlorophenyl)methylsulfonylamino]methyl]piperidine-1-carboxylate (CID 97173536) is tert-butyl (2S)-2-[[(2,5-dichlorophenyl)methylsulfonylamino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[(2,5-dichlorophenyl)methylsulfonylamino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[(2,5-dichlorophenyl)methylsulfonylamino]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC[C@H]1CNS(=O)(=O)Cc1cc(Cl)ccc1Cl.
What is the InChIKey of tert-butyl (2S)-2-[[(2,5-dichlorophenyl)methylsulfonylamino]methyl]piperidine-1-carboxylate?
The InChIKey is VAIQUYXKUKPODG-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H26Cl2N2O4S/c1-18(2,3)26-17(23)22-9-5-4-6-15(22)11-21-27(24,25)12-13-10-14(19)7-8-16(13)20/h7-8,10,15,21H,4-6,9,11-12H2,1-3H3/t15-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[(2,5-dichlorophenyl)methylsulfonylamino]methyl]piperidine-1-carboxylate?
tert-butyl (2S)-2-[[(2,5-dichlorophenyl)methylsulfonylamino]methyl]piperidine-1-carboxylate has a molecular weight of 437.39 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[(2,5-dichlorophenyl)methylsulfonylamino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 97173536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).