tert-butyl 4-[(3-chlorophenyl)methylsulfonyl-ethylamino]piperidine-1-carboxylate

C19H29ClN2O4S — CID 118183041

IUPACtert-butyl 4-[(3-chlorophenyl)methylsulfonyl-ethylamino]piperidine-1-carboxylate
SMILESCCN(C1CCN(C(=O)OC(C)(C)C)CC1)S(=O)(=O)Cc1cccc(Cl)c1
InChIInChI=1S/C19H29ClN2O4S/c1-5-22(27(24,25)14-15-7-6-8-16(20)13-15)17-9-11-21(12-10-17)18(23)26-19(2,3)4/h6-8,13,17H,5,9-12,14H2,1-4H3
InChIKeyLMFUJYJWXFTRNC-UHFFFAOYSA-N
MW416.97 g/mol
LogP3.89
Rot. Bonds5

About tert-butyl 4-[(3-chlorophenyl)methylsulfonyl-ethylamino]piperidine-1-carboxylate

tert-butyl 4-[(3-chlorophenyl)methylsulfonyl-ethylamino]piperidine-1-carboxylate (PubChem CID 118183041) has the molecular formula C19H29ClN2O4S and a molecular weight of 416.97 g/mol. Its IUPAC name is tert-butyl 4-[(3-chlorophenyl)methylsulfonyl-ethylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(3-chlorophenyl)methylsulfonyl-ethylamino]piperidine-1-carboxylate
PubChem CID118183041
Molecular FormulaC19H29ClN2O4S
Molecular Weight416.97 g/mol
Exact Mass416.15
IUPAC Nametert-butyl 4-[(3-chlorophenyl)methylsulfonyl-ethylamino]piperidine-1-carboxylate
SMILESCCN(C1CCN(C(=O)OC(C)(C)C)CC1)S(=O)(=O)Cc1cccc(Cl)c1
InChIInChI=1S/C19H29ClN2O4S/c1-5-22(27(24,25)14-15-7-6-8-16(20)13-15)17-9-11-21(12-10-17)18(23)26-19(2,3)4/h6-8,13,17H,5,9-12,14H2,1-4H3
InChIKeyLMFUJYJWXFTRNC-UHFFFAOYSA-N
XLogP3.89
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.97
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3-chlorophenyl)methylsulfonyl-ethylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(3-chlorophenyl)methylsulfonyl-ethylamino]piperidine-1-carboxylate (CID 118183041) is tert-butyl 4-[(3-chlorophenyl)methylsulfonyl-ethylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(3-chlorophenyl)methylsulfonyl-ethylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(3-chlorophenyl)methylsulfonyl-ethylamino]piperidine-1-carboxylate is CCN(C1CCN(C(=O)OC(C)(C)C)CC1)S(=O)(=O)Cc1cccc(Cl)c1.
What is the InChIKey of tert-butyl 4-[(3-chlorophenyl)methylsulfonyl-ethylamino]piperidine-1-carboxylate?
The InChIKey is LMFUJYJWXFTRNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29ClN2O4S/c1-5-22(27(24,25)14-15-7-6-8-16(20)13-15)17-9-11-21(12-10-17)18(23)26-19(2,3)4/h6-8,13,17H,5,9-12,14H2,1-4H3.
What are the key properties of tert-butyl 4-[(3-chlorophenyl)methylsulfonyl-ethylamino]piperidine-1-carboxylate?
tert-butyl 4-[(3-chlorophenyl)methylsulfonyl-ethylamino]piperidine-1-carboxylate has a molecular weight of 416.97 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(3-chlorophenyl)methylsulfonyl-ethylamino]piperidine-1-carboxylate is sourced from PubChem (CID 118183041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).