[2-[(3,4-dimethylphenyl)methyl]-3-[[[3-fluoro-4-(methanesulfonamido)phenyl]methyl-hydroxycarbamothioyl]amino]propyl] 2,2-dimethylpropanoate

C26H36FN3O5S2 — CID 10482768

IUPAC[2-[(3,4-dimethylphenyl)methyl]-3-[[[3-fluoro-4-(methanesulfonamido)phenyl]methyl-hydroxycarbamothioyl]amino]propyl] 2,2-dimethylpropanoate
SMILESCc1ccc(CC(CNC(=S)N(O)Cc2ccc(NS(C)(=O)=O)c(F)c2)COC(=O)C(C)(C)C)cc1C
InChIInChI=1S/C26H36FN3O5S2/c1-17-7-8-19(11-18(17)2)12-21(16-35-24(31)26(3,4)5)14-28-25(36)30(32)15-20-9-10-23(22(27)13-20)29-37(6,33)34/h7-11,13,21,29,32H,12,14-16H2,1-6H3,(H,28,36)
InChIKeyAYPZRWOPPIDVMT-UHFFFAOYSA-N
MW553.72 g/mol
LogP4.33
Rot. Bonds10

About [2-[(3,4-dimethylphenyl)methyl]-3-[[[3-fluoro-4-(methanesulfonamido)phenyl]methyl-hydroxycarbamothioyl]amino]propyl] 2,2-dimethylpropanoate

[2-[(3,4-dimethylphenyl)methyl]-3-[[[3-fluoro-4-(methanesulfonamido)phenyl]methyl-hydroxycarbamothioyl]amino]propyl] 2,2-dimethylpropanoate (PubChem CID 10482768) has the molecular formula C26H36FN3O5S2 and a molecular weight of 553.72 g/mol. Its IUPAC name is [2-[(3,4-dimethylphenyl)methyl]-3-[[[3-fluoro-4-(methanesulfonamido)phenyl]methyl-hydroxycarbamothioyl]amino]propyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[2-[(3,4-dimethylphenyl)methyl]-3-[[[3-fluoro-4-(methanesulfonamido)phenyl]methyl-hydroxycarbamothioyl]amino]propyl] 2,2-dimethylpropanoate
PubChem CID10482768
Molecular FormulaC26H36FN3O5S2
Molecular Weight553.72 g/mol
Exact Mass553.21
IUPAC Name[2-[(3,4-dimethylphenyl)methyl]-3-[[[3-fluoro-4-(methanesulfonamido)phenyl]methyl-hydroxycarbamothioyl]amino]propyl] 2,2-dimethylpropanoate
SMILESCc1ccc(CC(CNC(=S)N(O)Cc2ccc(NS(C)(=O)=O)c(F)c2)COC(=O)C(C)(C)C)cc1C
InChIInChI=1S/C26H36FN3O5S2/c1-17-7-8-19(11-18(17)2)12-21(16-35-24(31)26(3,4)5)14-28-25(36)30(32)15-20-9-10-23(22(27)13-20)29-37(6,33)34/h7-11,13,21,29,32H,12,14-16H2,1-6H3,(H,28,36)
InChIKeyAYPZRWOPPIDVMT-UHFFFAOYSA-N
XLogP4.33
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.72
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 10052935
CID 10052935
CID 11443800
CID 11443800
CID 24768191
CID 24768191
CID 24768193
CID 24768193
CID 9850616
CID 9850616
CID 10116533
CID 10116533
CID 10186304
CID 10186304
CID 10324873
CID 10324873
CID 10939818
CID 10939818
CID 10940438
CID 10940438
CID 10940573
CID 10940573
CID 11081900
CID 11081900

Frequently Asked Questions

What is the IUPAC name of [2-[(3,4-dimethylphenyl)methyl]-3-[[[3-fluoro-4-(methanesulfonamido)phenyl]methyl-hydroxycarbamothioyl]amino]propyl] 2,2-dimethylpropanoate?
The IUPAC name of [2-[(3,4-dimethylphenyl)methyl]-3-[[[3-fluoro-4-(methanesulfonamido)phenyl]methyl-hydroxycarbamothioyl]amino]propyl] 2,2-dimethylpropanoate (CID 10482768) is [2-[(3,4-dimethylphenyl)methyl]-3-[[[3-fluoro-4-(methanesulfonamido)phenyl]methyl-hydroxycarbamothioyl]amino]propyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [2-[(3,4-dimethylphenyl)methyl]-3-[[[3-fluoro-4-(methanesulfonamido)phenyl]methyl-hydroxycarbamothioyl]amino]propyl] 2,2-dimethylpropanoate?
The canonical SMILES for [2-[(3,4-dimethylphenyl)methyl]-3-[[[3-fluoro-4-(methanesulfonamido)phenyl]methyl-hydroxycarbamothioyl]amino]propyl] 2,2-dimethylpropanoate is Cc1ccc(CC(CNC(=S)N(O)Cc2ccc(NS(C)(=O)=O)c(F)c2)COC(=O)C(C)(C)C)cc1C.
What is the InChIKey of [2-[(3,4-dimethylphenyl)methyl]-3-[[[3-fluoro-4-(methanesulfonamido)phenyl]methyl-hydroxycarbamothioyl]amino]propyl] 2,2-dimethylpropanoate?
The InChIKey is AYPZRWOPPIDVMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36FN3O5S2/c1-17-7-8-19(11-18(17)2)12-21(16-35-24(31)26(3,4)5)14-28-25(36)30(32)15-20-9-10-23(22(27)13-20)29-37(6,33)34/h7-11,13,21,29,32H,12,14-16H2,1-6H3,(H,28,36).
What are the key properties of [2-[(3,4-dimethylphenyl)methyl]-3-[[[3-fluoro-4-(methanesulfonamido)phenyl]methyl-hydroxycarbamothioyl]amino]propyl] 2,2-dimethylpropanoate?
[2-[(3,4-dimethylphenyl)methyl]-3-[[[3-fluoro-4-(methanesulfonamido)phenyl]methyl-hydroxycarbamothioyl]amino]propyl] 2,2-dimethylpropanoate has a molecular weight of 553.72 g/mol, XLogP of 4.33, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,4-dimethylphenyl)methyl]-3-[[[3-fluoro-4-(methanesulfonamido)phenyl]methyl-hydroxycarbamothioyl]amino]propyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 10482768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).