tert-butyl 4-[(2,5-dichlorophenyl)methylsulfonyl-methylamino]piperidine-1-carboxylate

C18H26Cl2N2O4S — CID 71647206

IUPACtert-butyl 4-[(2,5-dichlorophenyl)methylsulfonyl-methylamino]piperidine-1-carboxylate
SMILESCN(C1CCN(C(=O)OC(C)(C)C)CC1)S(=O)(=O)Cc1cc(Cl)ccc1Cl
InChIInChI=1S/C18H26Cl2N2O4S/c1-18(2,3)26-17(23)22-9-7-15(8-10-22)21(4)27(24,25)12-13-11-14(19)5-6-16(13)20/h5-6,11,15H,7-10,12H2,1-4H3
InChIKeyHABVSMDLEWHTML-UHFFFAOYSA-N
MW437.39 g/mol
LogP4.15
Rot. Bonds4

About tert-butyl 4-[(2,5-dichlorophenyl)methylsulfonyl-methylamino]piperidine-1-carboxylate

tert-butyl 4-[(2,5-dichlorophenyl)methylsulfonyl-methylamino]piperidine-1-carboxylate (PubChem CID 71647206) has the molecular formula C18H26Cl2N2O4S and a molecular weight of 437.39 g/mol. Its IUPAC name is tert-butyl 4-[(2,5-dichlorophenyl)methylsulfonyl-methylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2,5-dichlorophenyl)methylsulfonyl-methylamino]piperidine-1-carboxylate
PubChem CID71647206
Molecular FormulaC18H26Cl2N2O4S
Molecular Weight437.39 g/mol
Exact Mass436.10
IUPAC Nametert-butyl 4-[(2,5-dichlorophenyl)methylsulfonyl-methylamino]piperidine-1-carboxylate
SMILESCN(C1CCN(C(=O)OC(C)(C)C)CC1)S(=O)(=O)Cc1cc(Cl)ccc1Cl
InChIInChI=1S/C18H26Cl2N2O4S/c1-18(2,3)26-17(23)22-9-7-15(8-10-22)21(4)27(24,25)12-13-11-14(19)5-6-16(13)20/h5-6,11,15H,7-10,12H2,1-4H3
InChIKeyHABVSMDLEWHTML-UHFFFAOYSA-N
XLogP4.15
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.39
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[(2,6-dichlorophenyl)methylsulfonyl-methylamino]piperidine-1-carboxylate
CID 71647204
tert-butyl 4-(4-chloro-N-methylanilino)piperidine-1-carboxylate
CID 169123222
tert-butyl 3-[(3-chlorophenyl)methylsulfonyl-methylamino]piperidine-1-carboxylate
CID 71646987
tert-butyl 4-[methyl(sulfamoyl)amino]piperidine-1-carboxylate
CID 167049164
tert-butyl 4-(2,4-dichlorophenyl)piperidine-1-carboxylate
CID 69189630
tert-butyl (2S)-2-[[(2,5-dichlorophenyl)methylsulfonylamino]methyl]piperidine-1-carboxylate
CID 97173536
tert-butyl 4-[[(2,5-dichlorobenzoyl)amino]carbamoyl]piperidine-1-carboxylate
CID 9375528
tert-butyl (2S)-2-[(2,5-dichlorophenyl)methyl-methylcarbamoyl]piperidine-1-carboxylate
CID 97167054
tert-butyl 4-[(S)-(2,4-dichlorophenyl)sulfinyl]piperidine-1-carboxylate
CID 96845532
tert-butyl 4-[4-chloro-2-[2-(hydroxymethyl)butyl]phenyl]piperidine-1-carboxylate
CID 58222125
tert-butyl 4-(4-chloro-2-hydroxyphenyl)piperidine-1-carboxylate
CID 58222053
tert-butyl 4-[(3-fluoro-4-methylphenyl)sulfonyl-methylamino]piperidine-1-carboxylate
CID 60539981

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2,5-dichlorophenyl)methylsulfonyl-methylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2,5-dichlorophenyl)methylsulfonyl-methylamino]piperidine-1-carboxylate (CID 71647206) is tert-butyl 4-[(2,5-dichlorophenyl)methylsulfonyl-methylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2,5-dichlorophenyl)methylsulfonyl-methylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2,5-dichlorophenyl)methylsulfonyl-methylamino]piperidine-1-carboxylate is CN(C1CCN(C(=O)OC(C)(C)C)CC1)S(=O)(=O)Cc1cc(Cl)ccc1Cl.
What is the InChIKey of tert-butyl 4-[(2,5-dichlorophenyl)methylsulfonyl-methylamino]piperidine-1-carboxylate?
The InChIKey is HABVSMDLEWHTML-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26Cl2N2O4S/c1-18(2,3)26-17(23)22-9-7-15(8-10-22)21(4)27(24,25)12-13-11-14(19)5-6-16(13)20/h5-6,11,15H,7-10,12H2,1-4H3.
What are the key properties of tert-butyl 4-[(2,5-dichlorophenyl)methylsulfonyl-methylamino]piperidine-1-carboxylate?
tert-butyl 4-[(2,5-dichlorophenyl)methylsulfonyl-methylamino]piperidine-1-carboxylate has a molecular weight of 437.39 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2,5-dichlorophenyl)methylsulfonyl-methylamino]piperidine-1-carboxylate is sourced from PubChem (CID 71647206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).