tert-butyl (3S)-3-[[(2,6-dichlorophenyl)methylsulfonylamino]methyl]piperidine-1-carboxylate

C18H26Cl2N2O4S — CID 97172360

IUPACtert-butyl (3S)-3-[[(2,6-dichlorophenyl)methylsulfonylamino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](CNS(=O)(=O)Cc2c(Cl)cccc2Cl)C1
InChIInChI=1S/C18H26Cl2N2O4S/c1-18(2,3)26-17(23)22-9-5-6-13(11-22)10-21-27(24,25)12-14-15(19)7-4-8-16(14)20/h4,7-8,13,21H,5-6,9-12H2,1-3H3/t13-/m1/s1
InChIKeySHAAVBLIXUDGQG-CYBMUJFWSA-N
MW437.39 g/mol
LogP4.06
Rot. Bonds5

About tert-butyl (3S)-3-[[(2,6-dichlorophenyl)methylsulfonylamino]methyl]piperidine-1-carboxylate

tert-butyl (3S)-3-[[(2,6-dichlorophenyl)methylsulfonylamino]methyl]piperidine-1-carboxylate (PubChem CID 97172360) has the molecular formula C18H26Cl2N2O4S and a molecular weight of 437.39 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[(2,6-dichlorophenyl)methylsulfonylamino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[(2,6-dichlorophenyl)methylsulfonylamino]methyl]piperidine-1-carboxylate
PubChem CID97172360
Molecular FormulaC18H26Cl2N2O4S
Molecular Weight437.39 g/mol
Exact Mass436.10
IUPAC Nametert-butyl (3S)-3-[[(2,6-dichlorophenyl)methylsulfonylamino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](CNS(=O)(=O)Cc2c(Cl)cccc2Cl)C1
InChIInChI=1S/C18H26Cl2N2O4S/c1-18(2,3)26-17(23)22-9-5-6-13(11-22)10-21-27(24,25)12-14-15(19)7-4-8-16(14)20/h4,7-8,13,21H,5-6,9-12H2,1-3H3/t13-/m1/s1
InChIKeySHAAVBLIXUDGQG-CYBMUJFWSA-N
XLogP4.06
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 ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl (3S)-3-[[(2,6-dichlorophenyl)methylsulfonylamino]methyl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (2S)-2-[[(2,6-dichlorophenyl)methylsulfonylamino]methyl]piperidine-1-carboxylate
CID 97173532
tert-butyl 3-[(2-chloro-6-methylanilino)methyl]piperidine-1-carboxylate
CID 103759250
tert-butyl (3R)-3-[[[4-(bromomethyl)phenyl]sulfonylamino]methyl]piperidine-1-carboxylate
CID 97172357
tert-butyl 3-[(2,4,5-trichloroanilino)methyl]piperidine-1-carboxylate
CID 113256271
tert-butyl 3-[(2,6-dibromoanilino)methyl]piperidine-1-carboxylate
CID 107597491
tert-butyl 3-[(3-chloro-4-methylanilino)methyl]piperidine-1-carboxylate
CID 103759145
tert-butyl 4-[[(3-chlorophenyl)methylsulfonylamino]methyl]piperidine-1-carboxylate
CID 71630261
tert-butyl 4-[(2,6-dichlorophenyl)methylsulfonyl-methylamino]piperidine-1-carboxylate
CID 71647204
tert-butyl (3R)-4-[(2,6-dichlorophenyl)methylsulfonyl]-3-methylpiperazine-1-carboxylate
CID 97177214
tert-butyl 3-[(4-chloro-3-fluoroanilino)methyl]piperidine-1-carboxylate
CID 103759201
tert-butyl (3R)-3-[(2-fluoroanilino)methyl]piperidine-1-carboxylate
CID 97056732
tert-butyl 3-[(3-bromoanilino)methyl]piperidine-1-carboxylate
CID 57355377

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[(2,6-dichlorophenyl)methylsulfonylamino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[(2,6-dichlorophenyl)methylsulfonylamino]methyl]piperidine-1-carboxylate (CID 97172360) is tert-butyl (3S)-3-[[(2,6-dichlorophenyl)methylsulfonylamino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[[(2,6-dichlorophenyl)methylsulfonylamino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[(2,6-dichlorophenyl)methylsulfonylamino]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H](CNS(=O)(=O)Cc2c(Cl)cccc2Cl)C1.
What is the InChIKey of tert-butyl (3S)-3-[[(2,6-dichlorophenyl)methylsulfonylamino]methyl]piperidine-1-carboxylate?
The InChIKey is SHAAVBLIXUDGQG-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H26Cl2N2O4S/c1-18(2,3)26-17(23)22-9-5-6-13(11-22)10-21-27(24,25)12-14-15(19)7-4-8-16(14)20/h4,7-8,13,21H,5-6,9-12H2,1-3H3/t13-/m1/s1.
What are the key properties of tert-butyl (3S)-3-[[(2,6-dichlorophenyl)methylsulfonylamino]methyl]piperidine-1-carboxylate?
tert-butyl (3S)-3-[[(2,6-dichlorophenyl)methylsulfonylamino]methyl]piperidine-1-carboxylate has a molecular weight of 437.39 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[(2,6-dichlorophenyl)methylsulfonylamino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 97172360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).