tert-butyl 4-[[[4-[(2,3-dichlorophenyl)methyl-methylsulfonylamino]benzoyl]amino]methyl]piperidine-1-carboxylate

C26H33Cl2N3O5S — CID 16661873

IUPACtert-butyl 4-[[[4-[(2,3-dichlorophenyl)methyl-methylsulfonylamino]benzoyl]amino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CNC(=O)c2ccc(N(Cc3cccc(Cl)c3Cl)S(C)(=O)=O)cc2)CC1
InChIInChI=1S/C26H33Cl2N3O5S/c1-26(2,3)36-25(33)30-14-12-18(13-15-30)16-29-24(32)19-8-10-21(11-9-19)31(37(4,34)35)17-20-6-5-7-22(27)23(20)28/h5-11,18H,12-17H2,1-4H3,(H,29,32)
InChIKeyNLMKNIVCNJWRSJ-UHFFFAOYSA-N
MW570.54 g/mol
LogP5.34
Rot. Bonds7

About tert-butyl 4-[[[4-[(2,3-dichlorophenyl)methyl-methylsulfonylamino]benzoyl]amino]methyl]piperidine-1-carboxylate

tert-butyl 4-[[[4-[(2,3-dichlorophenyl)methyl-methylsulfonylamino]benzoyl]amino]methyl]piperidine-1-carboxylate (PubChem CID 16661873) has the molecular formula C26H33Cl2N3O5S and a molecular weight of 570.54 g/mol. Its IUPAC name is tert-butyl 4-[[[4-[(2,3-dichlorophenyl)methyl-methylsulfonylamino]benzoyl]amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[[4-[(2,3-dichlorophenyl)methyl-methylsulfonylamino]benzoyl]amino]methyl]piperidine-1-carboxylate
PubChem CID16661873
Molecular FormulaC26H33Cl2N3O5S
Molecular Weight570.54 g/mol
Exact Mass569.15
IUPAC Nametert-butyl 4-[[[4-[(2,3-dichlorophenyl)methyl-methylsulfonylamino]benzoyl]amino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CNC(=O)c2ccc(N(Cc3cccc(Cl)c3Cl)S(C)(=O)=O)cc2)CC1
InChIInChI=1S/C26H33Cl2N3O5S/c1-26(2,3)36-25(33)30-14-12-18(13-15-30)16-29-24(32)19-8-10-21(11-9-19)31(37(4,34)35)17-20-6-5-7-22(27)23(20)28/h5-11,18H,12-17H2,1-4H3,(H,29,32)
InChIKeyNLMKNIVCNJWRSJ-UHFFFAOYSA-N
XLogP5.34
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.54
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[[4-[(2,3-dichlorophenyl)methyl-methylsulfonylamino]benzoyl]amino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[[4-[(2,3-dichlorophenyl)methyl-methylsulfonylamino]benzoyl]amino]methyl]piperidine-1-carboxylate (CID 16661873) is tert-butyl 4-[[[4-[(2,3-dichlorophenyl)methyl-methylsulfonylamino]benzoyl]amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[[4-[(2,3-dichlorophenyl)methyl-methylsulfonylamino]benzoyl]amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[[4-[(2,3-dichlorophenyl)methyl-methylsulfonylamino]benzoyl]amino]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CNC(=O)c2ccc(N(Cc3cccc(Cl)c3Cl)S(C)(=O)=O)cc2)CC1.
What is the InChIKey of tert-butyl 4-[[[4-[(2,3-dichlorophenyl)methyl-methylsulfonylamino]benzoyl]amino]methyl]piperidine-1-carboxylate?
The InChIKey is NLMKNIVCNJWRSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33Cl2N3O5S/c1-26(2,3)36-25(33)30-14-12-18(13-15-30)16-29-24(32)19-8-10-21(11-9-19)31(37(4,34)35)17-20-6-5-7-22(27)23(20)28/h5-11,18H,12-17H2,1-4H3,(H,29,32).
What are the key properties of tert-butyl 4-[[[4-[(2,3-dichlorophenyl)methyl-methylsulfonylamino]benzoyl]amino]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[[4-[(2,3-dichlorophenyl)methyl-methylsulfonylamino]benzoyl]amino]methyl]piperidine-1-carboxylate has a molecular weight of 570.54 g/mol, XLogP of 5.34, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[[4-[(2,3-dichlorophenyl)methyl-methylsulfonylamino]benzoyl]amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 16661873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).