tert-butyl N-[[4-[[2-butoxy-6-(trifluoromethyl)-3-pyridinyl]methylcarbamoylamino]phenyl]methylsulfamoyl]carbamate

C24H32F3N5O6S — CID 86679947

IUPACtert-butyl N-[[4-[[2-butoxy-6-(trifluoromethyl)-3-pyridinyl]methylcarbamoylamino]phenyl]methylsulfamoyl]carbamate
SMILESCCCCOc1nc(C(F)(F)F)ccc1CNC(=O)Nc1ccc(CNS(=O)(=O)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C24H32F3N5O6S/c1-5-6-13-37-20-17(9-12-19(31-20)24(25,26)27)15-28-21(33)30-18-10-7-16(8-11-18)14-29-39(35,36)32-22(34)38-23(2,3)4/h7-12,29H,5-6,13-15H2,1-4H3,(H,32,34)(H2,28,30,33)
InChIKeyLSGXFEUVMRGIRC-UHFFFAOYSA-N
MW575.61 g/mol
LogP4.46
Rot. Bonds11

About tert-butyl N-[[4-[[2-butoxy-6-(trifluoromethyl)-3-pyridinyl]methylcarbamoylamino]phenyl]methylsulfamoyl]carbamate

tert-butyl N-[[4-[[2-butoxy-6-(trifluoromethyl)-3-pyridinyl]methylcarbamoylamino]phenyl]methylsulfamoyl]carbamate (PubChem CID 86679947) has the molecular formula C24H32F3N5O6S and a molecular weight of 575.61 g/mol. Its IUPAC name is tert-butyl N-[[4-[[2-butoxy-6-(trifluoromethyl)-3-pyridinyl]methylcarbamoylamino]phenyl]methylsulfamoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[[2-butoxy-6-(trifluoromethyl)-3-pyridinyl]methylcarbamoylamino]phenyl]methylsulfamoyl]carbamate
PubChem CID86679947
Molecular FormulaC24H32F3N5O6S
Molecular Weight575.61 g/mol
Exact Mass575.20
IUPAC Nametert-butyl N-[[4-[[2-butoxy-6-(trifluoromethyl)-3-pyridinyl]methylcarbamoylamino]phenyl]methylsulfamoyl]carbamate
SMILESCCCCOc1nc(C(F)(F)F)ccc1CNC(=O)Nc1ccc(CNS(=O)(=O)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C24H32F3N5O6S/c1-5-6-13-37-20-17(9-12-19(31-20)24(25,26)27)15-28-21(33)30-18-10-7-16(8-11-18)14-29-39(35,36)32-22(34)38-23(2,3)4/h7-12,29H,5-6,13-15H2,1-4H3,(H,32,34)(H2,28,30,33)
InChIKeyLSGXFEUVMRGIRC-UHFFFAOYSA-N
XLogP4.46
TPSA147.75 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.61
LogP ≤ 54.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl N-[[4-[[2-butoxy-6-(trifluoromethyl)-3-pyridinyl]methylcarbamoylamino]phenyl]methylsulfamoyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[[2-fluoro-4-[[2-(3-methylphenyl)-6-(trifluoromethyl)-3-pyridinyl]methylcarbamoylamino]phenyl]methylsulfamoyl]carbamate
CID 89455636
1-[[2-cyclopentyloxy-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-[4-[(sulfamoylamino)methyl]phenyl]urea
CID 71506881
tert-butyl N-[4-[4-[(4-sulfamoylphenyl)carbamoylamino]phenoxy]butyl]carbamate
CID 122420497
1-[(4-methoxyphenyl)methyl]-3-(4-sulfamoylphenyl)urea
CID 27870188
1-benzyl-3-[4-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]phenyl]urea
CID 71050480
tert-butyl N-[[4-(hexanoylamino)phenyl]methyl]carbamate
CID 46915206
tert-butyl N-[2-[2-[4-[(4-methoxyphenyl)methylcarbamoylamino]phenyl]-2-oxoethyl]sulfonylethyl]carbamate
CID 156825123
1-(4-sulfamoylphenyl)-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea
CID 24650999
1-(4-fluorophenyl)-3-[(4-propoxyphenyl)methyl]urea
CID 51046163
1-[[2-(2,2-dimethylpropoxy)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(1H-indazol-4-yl)urea
CID 46890522
tert-butyl N-[4-[(trifluoromethylamino)methyl]phenyl]carbamate
CID 174812466
4-(butylcarbamoylamino)benzenesulfonyl chloride
CID 2757350

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[[2-butoxy-6-(trifluoromethyl)-3-pyridinyl]methylcarbamoylamino]phenyl]methylsulfamoyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[[2-butoxy-6-(trifluoromethyl)-3-pyridinyl]methylcarbamoylamino]phenyl]methylsulfamoyl]carbamate (CID 86679947) is tert-butyl N-[[4-[[2-butoxy-6-(trifluoromethyl)-3-pyridinyl]methylcarbamoylamino]phenyl]methylsulfamoyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[[2-butoxy-6-(trifluoromethyl)-3-pyridinyl]methylcarbamoylamino]phenyl]methylsulfamoyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[[2-butoxy-6-(trifluoromethyl)-3-pyridinyl]methylcarbamoylamino]phenyl]methylsulfamoyl]carbamate is CCCCOc1nc(C(F)(F)F)ccc1CNC(=O)Nc1ccc(CNS(=O)(=O)NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[[4-[[2-butoxy-6-(trifluoromethyl)-3-pyridinyl]methylcarbamoylamino]phenyl]methylsulfamoyl]carbamate?
The InChIKey is LSGXFEUVMRGIRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32F3N5O6S/c1-5-6-13-37-20-17(9-12-19(31-20)24(25,26)27)15-28-21(33)30-18-10-7-16(8-11-18)14-29-39(35,36)32-22(34)38-23(2,3)4/h7-12,29H,5-6,13-15H2,1-4H3,(H,32,34)(H2,28,30,33).
What are the key properties of tert-butyl N-[[4-[[2-butoxy-6-(trifluoromethyl)-3-pyridinyl]methylcarbamoylamino]phenyl]methylsulfamoyl]carbamate?
tert-butyl N-[[4-[[2-butoxy-6-(trifluoromethyl)-3-pyridinyl]methylcarbamoylamino]phenyl]methylsulfamoyl]carbamate has a molecular weight of 575.61 g/mol, XLogP of 4.46, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[[2-butoxy-6-(trifluoromethyl)-3-pyridinyl]methylcarbamoylamino]phenyl]methylsulfamoyl]carbamate is sourced from PubChem (CID 86679947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).