tert-butyl 2-[[(2,3-dichlorophenyl)methyl-[4-[methyl-[6-(trifluoromethyl)-3-pyridinyl]carbamoyl]phenyl]sulfamoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate

C32H35Cl2F3N4O7S — CID 69185339

IUPACtert-butyl 2-[[(2,3-dichlorophenyl)methyl-[4-[methyl-[6-(trifluoromethyl)-3-pyridinyl]carbamoyl]phenyl]sulfamoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
SMILESCN(C(=O)c1ccc(N(Cc2cccc(Cl)c2Cl)S(=O)(=O)N(CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C32H35Cl2F3N4O7S/c1-30(2,3)47-26(42)19-41(29(44)48-31(4,5)6)49(45,46)40(18-21-9-8-10-24(33)27(21)34)22-13-11-20(12-14-22)28(43)39(7)23-15-16-25(38-17-23)32(35,36)37/h8-17H,18-19H2,1-7H3
InChIKeyHKZRUJDFOQJDIL-UHFFFAOYSA-N
MW747.62 g/mol
LogP7.51
Rot. Bonds9

About tert-butyl 2-[[(2,3-dichlorophenyl)methyl-[4-[methyl-[6-(trifluoromethyl)-3-pyridinyl]carbamoyl]phenyl]sulfamoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate

tert-butyl 2-[[(2,3-dichlorophenyl)methyl-[4-[methyl-[6-(trifluoromethyl)-3-pyridinyl]carbamoyl]phenyl]sulfamoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate (PubChem CID 69185339) has the molecular formula C32H35Cl2F3N4O7S and a molecular weight of 747.62 g/mol. Its IUPAC name is tert-butyl 2-[[(2,3-dichlorophenyl)methyl-[4-[methyl-[6-(trifluoromethyl)-3-pyridinyl]carbamoyl]phenyl]sulfamoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[(2,3-dichlorophenyl)methyl-[4-[methyl-[6-(trifluoromethyl)-3-pyridinyl]carbamoyl]phenyl]sulfamoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
PubChem CID69185339
Molecular FormulaC32H35Cl2F3N4O7S
Molecular Weight747.62 g/mol
Exact Mass746.16
IUPAC Nametert-butyl 2-[[(2,3-dichlorophenyl)methyl-[4-[methyl-[6-(trifluoromethyl)-3-pyridinyl]carbamoyl]phenyl]sulfamoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
SMILESCN(C(=O)c1ccc(N(Cc2cccc(Cl)c2Cl)S(=O)(=O)N(CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C32H35Cl2F3N4O7S/c1-30(2,3)47-26(42)19-41(29(44)48-31(4,5)6)49(45,46)40(18-21-9-8-10-24(33)27(21)34)22-13-11-20(12-14-22)28(43)39(7)23-15-16-25(38-17-23)32(35,36)37/h8-17H,18-19H2,1-7H3
InChIKeyHKZRUJDFOQJDIL-UHFFFAOYSA-N
XLogP7.51
TPSA126.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.62
LogP ≤ 57.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4-[(2,3-dichlorophenyl)methyl-[3-(dimethylamino)propylsulfonyl]amino]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide
CID 69182528
N-[4-[(2,3-dichlorophenyl)methyl-methylsulfonylamino]phenyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]formamide
CID 87726081
4-[benzoyl-[(2,3-dichlorophenyl)methyl]amino]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide
CID 69181074
N-[4-[(2-chlorophenyl)methyl-methylsulfonylamino]phenyl]-2-[6-(trifluoromethyl)-3-pyridinyl]acetamide
CID 16660626
N-[(2,3-dichlorophenyl)methyl]-4-[methoxy(methyl)sulfamoyl]-N-methylbenzamide
CID 27773732
2-[4-[(2-chlorophenyl)methyl-methylsulfonylamino]phenyl]-2-[6-(trifluoromethyl)-3-pyridinyl]acetamide
CID 69208048
N-[(2,3-dichlorophenyl)methyl]-N-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 55328818
tert-butyl N-[[4-[2-amino-1-[4-[(2,3-dichlorophenyl)methyl-methylsulfonylamino]phenyl]-2-oxoethyl]phenyl]methyl]carbamate
CID 69181387
4-[(3-chlorophenyl)methyl-methylsulfonylamino]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide
CID 140515248
tert-butyl N-[(2S,3R)-3-hydroxy-4-[methyl-[6-(trifluoromethyl)-3-pyridinyl]amino]butan-2-yl]-N-phenylcarbamate
CID 91293743
N-(3-acetamidopropyl)-4-[(2,3-dichlorophenyl)methyl-methylsulfonylamino]benzamide
CID 69183544
tert-butyl 2-[benzyl-(1,4-dichloroisoquinoline-7-carbonyl)amino]acetate
CID 18698356

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(2,3-dichlorophenyl)methyl-[4-[methyl-[6-(trifluoromethyl)-3-pyridinyl]carbamoyl]phenyl]sulfamoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate?
The IUPAC name of tert-butyl 2-[[(2,3-dichlorophenyl)methyl-[4-[methyl-[6-(trifluoromethyl)-3-pyridinyl]carbamoyl]phenyl]sulfamoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate (CID 69185339) is tert-butyl 2-[[(2,3-dichlorophenyl)methyl-[4-[methyl-[6-(trifluoromethyl)-3-pyridinyl]carbamoyl]phenyl]sulfamoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[[(2,3-dichlorophenyl)methyl-[4-[methyl-[6-(trifluoromethyl)-3-pyridinyl]carbamoyl]phenyl]sulfamoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate?
The canonical SMILES for tert-butyl 2-[[(2,3-dichlorophenyl)methyl-[4-[methyl-[6-(trifluoromethyl)-3-pyridinyl]carbamoyl]phenyl]sulfamoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate is CN(C(=O)c1ccc(N(Cc2cccc(Cl)c2Cl)S(=O)(=O)N(CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1)c1ccc(C(F)(F)F)nc1.
What is the InChIKey of tert-butyl 2-[[(2,3-dichlorophenyl)methyl-[4-[methyl-[6-(trifluoromethyl)-3-pyridinyl]carbamoyl]phenyl]sulfamoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate?
The InChIKey is HKZRUJDFOQJDIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35Cl2F3N4O7S/c1-30(2,3)47-26(42)19-41(29(44)48-31(4,5)6)49(45,46)40(18-21-9-8-10-24(33)27(21)34)22-13-11-20(12-14-22)28(43)39(7)23-15-16-25(38-17-23)32(35,36)37/h8-17H,18-19H2,1-7H3.
What are the key properties of tert-butyl 2-[[(2,3-dichlorophenyl)methyl-[4-[methyl-[6-(trifluoromethyl)-3-pyridinyl]carbamoyl]phenyl]sulfamoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate?
tert-butyl 2-[[(2,3-dichlorophenyl)methyl-[4-[methyl-[6-(trifluoromethyl)-3-pyridinyl]carbamoyl]phenyl]sulfamoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate has a molecular weight of 747.62 g/mol, XLogP of 7.51, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[(2,3-dichlorophenyl)methyl-[4-[methyl-[6-(trifluoromethyl)-3-pyridinyl]carbamoyl]phenyl]sulfamoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate is sourced from PubChem (CID 69185339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).