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

C38H46Cl2N6O9S — CID 173087617

IUPACtert-butyl N-[[4-[[[2-[[4-[(2,4-dichlorophenoxy)-phenylsulfamoyl]benzoyl]amino]acetyl]amino]methyl]piperidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
SMILESCC(C)(C)OC(=O)N=C(NC(=O)OC(C)(C)C)N1CCC(CNC(=O)CNC(=O)c2ccc(S(=O)(=O)N(Oc3ccc(Cl)cc3Cl)c3ccccc3)cc2)CC1
InChIInChI=1S/C38H46Cl2N6O9S/c1-37(2,3)53-35(49)43-34(44-36(50)54-38(4,5)6)45-20-18-25(19-21-45)23-41-32(47)24-42-33(48)26-12-15-29(16-13-26)56(51,52)46(28-10-8-7-9-11-28)55-31-17-14-27(39)22-30(31)40/h7-17,22,25H,18-21,23-24H2,1-6H3,(H,41,47)(H,42,48)(H,43,44,49,50)
InChIKeyZBSKHTZVBUXLKP-UHFFFAOYSA-N
MW833.79 g/mol
LogP6.56
Rot. Bonds10

About 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

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 (PubChem CID 173087617) has the molecular formula C38H46Cl2N6O9S and a molecular weight of 833.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-butyl N-[[4-[[[2-[[4-[(2,4-dichlorophenoxy)-phenylsulfamoyl]benzoyl]amino]acetyl]amino]methyl]piperidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
PubChem CID173087617
Molecular FormulaC38H46Cl2N6O9S
Molecular Weight833.79 g/mol
Exact Mass832.24
IUPAC Nametert-butyl N-[[4-[[[2-[[4-[(2,4-dichlorophenoxy)-phenylsulfamoyl]benzoyl]amino]acetyl]amino]methyl]piperidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
SMILESCC(C)(C)OC(=O)N=C(NC(=O)OC(C)(C)C)N1CCC(CNC(=O)CNC(=O)c2ccc(S(=O)(=O)N(Oc3ccc(Cl)cc3Cl)c3ccccc3)cc2)CC1
InChIInChI=1S/C38H46Cl2N6O9S/c1-37(2,3)53-35(49)43-34(44-36(50)54-38(4,5)6)45-20-18-25(19-21-45)23-41-32(47)24-42-33(48)26-12-15-29(16-13-26)56(51,52)46(28-10-8-7-9-11-28)55-31-17-14-27(39)22-30(31)40/h7-17,22,25H,18-21,23-24H2,1-6H3,(H,41,47)(H,42,48)(H,43,44,49,50)
InChIKeyZBSKHTZVBUXLKP-UHFFFAOYSA-N
XLogP6.56
TPSA185.04 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.79
LogP ≤ 56.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

tert-butyl 4-[[[1-[4-[(2,4-dichlorophenoxy)-phenylsulfamoyl]benzoyl]piperidine-4-carbonyl]amino]methyl]piperidine-1-carboxylate
CID 87486888
4-[(2,4-dichlorophenoxy)-phenylsulfamoyl]-N-[2-oxo-2-(4-piperidin-1-ylbutylamino)ethyl]benzamide
CID 87472007
4-[(2,4-dichlorophenoxy)-phenylsulfamoyl]-N-[2-oxo-2-(4-piperidin-4-ylbutylamino)ethyl]benzamide;hydrochloride
CID 87471136
4-[(2,4-dichlorophenoxy)-phenylsulfamoyl]-N-[2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-2-oxoethyl]benzamide
CID 87503231
N-[2-[butyl(piperidin-1-yl)amino]-2-oxoethyl]-4-[(2,4-dichlorophenoxy)-phenylsulfamoyl]benzamide
CID 91369414
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-[(4-bromo-2-chlorophenoxy)-phenylsulfamoyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;hydrochloride
CID 87504158
tert-butyl N-[3-[4-[[(2-benzamidoacetyl)amino]methyl]piperidin-1-yl]-3-oxopropyl]carbamate
CID 108919240
tert-butyl 4-[[[5-amino-5-oxo-2-[[4-[phenoxy(phenyl)sulfamoyl]benzoyl]amino]pentanoyl]amino]methyl]piperidine-1-carboxylate
CID 87471954
tert-butyl N-[3-[4-[[[2-(2,4-dichlorophenoxy)acetyl]amino]methyl]piperidin-1-yl]-3-oxopropyl]carbamate
CID 108919320
tert-butyl (3R)-3-[[(4-chlorobenzoyl)amino]methyl]pyrrolidine-1-carboxylate
CID 58748194

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N=C(NC(=O)OC(C)(C)C)N1CCC(CNC(=O)CNC(=O)c2ccc(S(=O)(=O)N(Oc3ccc(Cl)cc3Cl)c3ccccc3)cc2)CC1.
What is the InChIKey of 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?
The InChIKey is ZBSKHTZVBUXLKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46Cl2N6O9S/c1-37(2,3)53-35(49)43-34(44-36(50)54-38(4,5)6)45-20-18-25(19-21-45)23-41-32(47)24-42-33(48)26-12-15-29(16-13-26)56(51,52)46(28-10-8-7-9-11-28)55-31-17-14-27(39)22-30(31)40/h7-17,22,25H,18-21,23-24H2,1-6H3,(H,41,47)(H,42,48)(H,43,44,49,50).
What are the key properties of 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?
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 has a molecular weight of 833.79 g/mol, XLogP of 6.56, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 173087617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).