tert-butyl 4-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonylamino]piperidine-1-carboxylate;ethane

C23H36ClN3O5S — CID 143568273

IUPACtert-butyl 4-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonylamino]piperidine-1-carboxylate;ethane
SMILESCC.CC(C)(C)OC(=O)N1CCC(NS(=O)(=O)c2c(Cl)ccc3nc(C(C)(C)C)oc23)CC1
InChIInChI=1S/C21H30ClN3O5S.C2H6/c1-20(2,3)18-23-15-8-7-14(22)17(16(15)29-18)31(27,28)24-13-9-11-25(12-10-13)19(26)30-21(4,5)6;1-2/h7-8,13,24H,9-12H2,1-6H3;1-2H3
InChIKeyQCGJLUYEPTVMCZ-UHFFFAOYSA-N
MW502.08 g/mol
LogP5.48
Rot. Bonds3

About tert-butyl 4-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonylamino]piperidine-1-carboxylate;ethane

tert-butyl 4-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonylamino]piperidine-1-carboxylate;ethane (PubChem CID 143568273) has the molecular formula C23H36ClN3O5S and a molecular weight of 502.08 g/mol. Its IUPAC name is tert-butyl 4-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonylamino]piperidine-1-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl 4-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonylamino]piperidine-1-carboxylate;ethane
PubChem CID143568273
Molecular FormulaC23H36ClN3O5S
Molecular Weight502.08 g/mol
Exact Mass501.21
IUPAC Nametert-butyl 4-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonylamino]piperidine-1-carboxylate;ethane
SMILESCC.CC(C)(C)OC(=O)N1CCC(NS(=O)(=O)c2c(Cl)ccc3nc(C(C)(C)C)oc23)CC1
InChIInChI=1S/C21H30ClN3O5S.C2H6/c1-20(2,3)18-23-15-8-7-14(22)17(16(15)29-18)31(27,28)24-13-9-11-25(12-10-13)19(26)30-21(4,5)6;1-2/h7-8,13,24H,9-12H2,1-6H3;1-2H3
InChIKeyQCGJLUYEPTVMCZ-UHFFFAOYSA-N
XLogP5.48
TPSA101.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.08
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonylamino]piperidine-1-carboxylate;ethane?
The IUPAC name of tert-butyl 4-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonylamino]piperidine-1-carboxylate;ethane (CID 143568273) is tert-butyl 4-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonylamino]piperidine-1-carboxylate;ethane.
What is the SMILES notation for tert-butyl 4-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonylamino]piperidine-1-carboxylate;ethane?
The canonical SMILES for tert-butyl 4-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonylamino]piperidine-1-carboxylate;ethane is CC.CC(C)(C)OC(=O)N1CCC(NS(=O)(=O)c2c(Cl)ccc3nc(C(C)(C)C)oc23)CC1.
What is the InChIKey of tert-butyl 4-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonylamino]piperidine-1-carboxylate;ethane?
The InChIKey is QCGJLUYEPTVMCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30ClN3O5S.C2H6/c1-20(2,3)18-23-15-8-7-14(22)17(16(15)29-18)31(27,28)24-13-9-11-25(12-10-13)19(26)30-21(4,5)6;1-2/h7-8,13,24H,9-12H2,1-6H3;1-2H3.
What are the key properties of tert-butyl 4-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonylamino]piperidine-1-carboxylate;ethane?
tert-butyl 4-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonylamino]piperidine-1-carboxylate;ethane has a molecular weight of 502.08 g/mol, XLogP of 5.48, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonylamino]piperidine-1-carboxylate;ethane is sourced from PubChem (CID 143568273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).