tert-butyl 4-[[[1-[4-[(2,4-dichlorophenoxy)-phenylsulfamoyl]benzoyl]piperidine-4-carbonyl]amino]methyl]piperidine-1-carboxylate

C36H42Cl2N4O7S — CID 87486888

IUPACtert-butyl 4-[[[1-[4-[(2,4-dichlorophenoxy)-phenylsulfamoyl]benzoyl]piperidine-4-carbonyl]amino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CNC(=O)C2CCN(C(=O)c3ccc(S(=O)(=O)N(Oc4ccc(Cl)cc4Cl)c4ccccc4)cc3)CC2)CC1
InChIInChI=1S/C36H42Cl2N4O7S/c1-36(2,3)48-35(45)41-19-15-25(16-20-41)24-39-33(43)26-17-21-40(22-18-26)34(44)27-9-12-30(13-10-27)50(46,47)42(29-7-5-4-6-8-29)49-32-14-11-28(37)23-31(32)38/h4-14,23,25-26H,15-22,24H2,1-3H3,(H,39,43)
InChIKeyRDMBXFOVKPBZDG-UHFFFAOYSA-N
MW745.73 g/mol
LogP6.80
Rot. Bonds9

About tert-butyl 4-[[[1-[4-[(2,4-dichlorophenoxy)-phenylsulfamoyl]benzoyl]piperidine-4-carbonyl]amino]methyl]piperidine-1-carboxylate

tert-butyl 4-[[[1-[4-[(2,4-dichlorophenoxy)-phenylsulfamoyl]benzoyl]piperidine-4-carbonyl]amino]methyl]piperidine-1-carboxylate (PubChem CID 87486888) has the molecular formula C36H42Cl2N4O7S and a molecular weight of 745.73 g/mol. Its IUPAC name is tert-butyl 4-[[[1-[4-[(2,4-dichlorophenoxy)-phenylsulfamoyl]benzoyl]piperidine-4-carbonyl]amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[[1-[4-[(2,4-dichlorophenoxy)-phenylsulfamoyl]benzoyl]piperidine-4-carbonyl]amino]methyl]piperidine-1-carboxylate
PubChem CID87486888
Molecular FormulaC36H42Cl2N4O7S
Molecular Weight745.73 g/mol
Exact Mass744.22
IUPAC Nametert-butyl 4-[[[1-[4-[(2,4-dichlorophenoxy)-phenylsulfamoyl]benzoyl]piperidine-4-carbonyl]amino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CNC(=O)C2CCN(C(=O)c3ccc(S(=O)(=O)N(Oc4ccc(Cl)cc4Cl)c4ccccc4)cc3)CC2)CC1
InChIInChI=1S/C36H42Cl2N4O7S/c1-36(2,3)48-35(45)41-19-15-25(16-20-41)24-39-33(43)26-17-21-40(22-18-26)34(44)27-9-12-30(13-10-27)50(46,47)42(29-7-5-4-6-8-29)49-32-14-11-28(37)23-31(32)38/h4-14,23,25-26H,15-22,24H2,1-3H3,(H,39,43)
InChIKeyRDMBXFOVKPBZDG-UHFFFAOYSA-N
XLogP6.80
TPSA125.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.73
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl 4-[[[1-[4-[(2,4-dichlorophenoxy)-phenylsulfamoyl]benzoyl]piperidine-4-carbonyl]amino]methyl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl N-[[4-[[[2-[[4-[(2,4-dichlorophenoxy)-phenylsulfamoyl]benzoyl]amino]acetyl]amino]methyl]piperidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
CID 173087617
tert-butyl 4-[[[2-[methyl-[4-[phenoxy(phenyl)sulfamoyl]benzoyl]amino]acetyl]amino]methyl]piperidine-1-carboxylate
CID 87472046
tert-butyl 4-[[[1-[[4-[phenoxy(phenyl)sulfamoyl]benzoyl]amino]cyclopropanecarbonyl]amino]methyl]piperidine-1-carboxylate
CID 87471303
4-[(2,4-dichlorophenoxy)-phenylsulfamoyl]-N-[2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-2-oxoethyl]benzamide
CID 87503231
tert-butyl 4-[[[5-amino-5-oxo-2-[[4-[phenoxy(phenyl)sulfamoyl]benzoyl]amino]pentanoyl]amino]methyl]piperidine-1-carboxylate
CID 87471954
4-[(2,4-dichlorophenoxy)-phenylsulfamoyl]-N-[2-oxo-2-(4-piperidin-4-ylbutylamino)ethyl]benzamide;hydrochloride
CID 87471136
N-[2-[butyl(piperidin-1-yl)amino]-2-oxoethyl]-4-[(2,4-dichlorophenoxy)-phenylsulfamoyl]benzamide
CID 91369414
tert-butyl 4-[[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]methyl]piperidine-1-carboxylate
CID 164601895
tert-butyl 4-[[[4-chloro-3-(4-phenylphenyl)benzoyl]amino]methyl]piperidine-1-carboxylate
CID 58791136
tert-butyl 4-[[(2,5-dichlorobenzoyl)amino]carbamoyl]piperidine-1-carboxylate
CID 9375528
1-[4-(diethylsulfamoyl)benzoyl]-N-[3-(dimethylamino)-2,2-dimethylpropyl]piperidine-4-carboxamide
CID 55987670
tert-butyl 4-[[(6-chloroquinoline-2-carbonyl)amino]methyl]piperidine-1-carboxylate
CID 155391643

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[[1-[4-[(2,4-dichlorophenoxy)-phenylsulfamoyl]benzoyl]piperidine-4-carbonyl]amino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[[1-[4-[(2,4-dichlorophenoxy)-phenylsulfamoyl]benzoyl]piperidine-4-carbonyl]amino]methyl]piperidine-1-carboxylate (CID 87486888) is tert-butyl 4-[[[1-[4-[(2,4-dichlorophenoxy)-phenylsulfamoyl]benzoyl]piperidine-4-carbonyl]amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[[1-[4-[(2,4-dichlorophenoxy)-phenylsulfamoyl]benzoyl]piperidine-4-carbonyl]amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[[1-[4-[(2,4-dichlorophenoxy)-phenylsulfamoyl]benzoyl]piperidine-4-carbonyl]amino]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CNC(=O)C2CCN(C(=O)c3ccc(S(=O)(=O)N(Oc4ccc(Cl)cc4Cl)c4ccccc4)cc3)CC2)CC1.
What is the InChIKey of tert-butyl 4-[[[1-[4-[(2,4-dichlorophenoxy)-phenylsulfamoyl]benzoyl]piperidine-4-carbonyl]amino]methyl]piperidine-1-carboxylate?
The InChIKey is RDMBXFOVKPBZDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42Cl2N4O7S/c1-36(2,3)48-35(45)41-19-15-25(16-20-41)24-39-33(43)26-17-21-40(22-18-26)34(44)27-9-12-30(13-10-27)50(46,47)42(29-7-5-4-6-8-29)49-32-14-11-28(37)23-31(32)38/h4-14,23,25-26H,15-22,24H2,1-3H3,(H,39,43).
What are the key properties of tert-butyl 4-[[[1-[4-[(2,4-dichlorophenoxy)-phenylsulfamoyl]benzoyl]piperidine-4-carbonyl]amino]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[[1-[4-[(2,4-dichlorophenoxy)-phenylsulfamoyl]benzoyl]piperidine-4-carbonyl]amino]methyl]piperidine-1-carboxylate has a molecular weight of 745.73 g/mol, XLogP of 6.80, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[[1-[4-[(2,4-dichlorophenoxy)-phenylsulfamoyl]benzoyl]piperidine-4-carbonyl]amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 87486888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).