methyl 3-[[[4-(pyridin-4-ylmethylcarbamoylamino)phenyl]sulfanylamino]methyl]benzoate

C22H22N4O3S — CID 135231270

IUPACmethyl 3-[[[4-(pyridin-4-ylmethylcarbamoylamino)phenyl]sulfanylamino]methyl]benzoate
SMILESCOC(=O)c1cccc(CNSc2ccc(NC(=O)NCc3ccncc3)cc2)c1
InChIInChI=1S/C22H22N4O3S/c1-29-21(27)18-4-2-3-17(13-18)15-25-30-20-7-5-19(6-8-20)26-22(28)24-14-16-9-11-23-12-10-16/h2-13,25H,14-15H2,1H3,(H2,24,26,28)
InChIKeyWDAVLTZTNRHHDL-UHFFFAOYSA-N
MW422.51 g/mol
LogP3.99
Rot. Bonds8

About methyl 3-[[[4-(pyridin-4-ylmethylcarbamoylamino)phenyl]sulfanylamino]methyl]benzoate

methyl 3-[[[4-(pyridin-4-ylmethylcarbamoylamino)phenyl]sulfanylamino]methyl]benzoate (PubChem CID 135231270) has the molecular formula C22H22N4O3S and a molecular weight of 422.51 g/mol. Its IUPAC name is methyl 3-[[[4-(pyridin-4-ylmethylcarbamoylamino)phenyl]sulfanylamino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[[4-(pyridin-4-ylmethylcarbamoylamino)phenyl]sulfanylamino]methyl]benzoate
PubChem CID135231270
Molecular FormulaC22H22N4O3S
Molecular Weight422.51 g/mol
Exact Mass422.14
IUPAC Namemethyl 3-[[[4-(pyridin-4-ylmethylcarbamoylamino)phenyl]sulfanylamino]methyl]benzoate
SMILESCOC(=O)c1cccc(CNSc2ccc(NC(=O)NCc3ccncc3)cc2)c1
InChIInChI=1S/C22H22N4O3S/c1-29-21(27)18-4-2-3-17(13-18)15-25-30-20-7-5-19(6-8-20)26-22(28)24-14-16-9-11-23-12-10-16/h2-13,25H,14-15H2,1H3,(H2,24,26,28)
InChIKeyWDAVLTZTNRHHDL-UHFFFAOYSA-N
XLogP3.99
TPSA92.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 3-[[[4-(pyridin-4-ylmethylcarbamoylamino)phenyl]sulfanylamino]methyl]benzoate with MolForge

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Related Compounds

methyl 3-(pyridin-4-ylmethylcarbamoylamino)benzoate
CID 110706370
1-[4-[(2-cyanophenyl)methylamino]sulfanylphenyl]-3-(pyridin-4-ylmethyl)urea
CID 135231518
1-(4-acetylphenyl)-3-(pyridin-4-ylmethyl)urea
CID 971154
N-[(3-bromophenyl)methyl]-4-(pyridin-4-ylmethylcarbamoylamino)benzamide
CID 171778314
N-[(3-fluorophenyl)methyl]-4-(pyridin-4-ylmethylcarbamoylamino)benzamide
CID 135222520
methyl 3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methylcarbamoylamino]benzoate
CID 47040078
methyl 3-(acetamidomethyl)benzoate
CID 20717921
methyl 4-[[3-(methanesulfonamido)phenyl]methylcarbamoylamino]benzoate
CID 47039865
1-(pyridin-4-ylmethyl)-3-(4-sulfanylphenyl)urea
CID 135231096
N-phenyl-4-(pyridin-4-ylmethylcarbamoylamino)benzamide
CID 135223119
1-[4-[(3-methylphenyl)methylsulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)urea
CID 135222648
methyl 4-[(4-methylphenyl)methylcarbamoylamino]benzoate
CID 108899109

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[[4-(pyridin-4-ylmethylcarbamoylamino)phenyl]sulfanylamino]methyl]benzoate?
The IUPAC name of methyl 3-[[[4-(pyridin-4-ylmethylcarbamoylamino)phenyl]sulfanylamino]methyl]benzoate (CID 135231270) is methyl 3-[[[4-(pyridin-4-ylmethylcarbamoylamino)phenyl]sulfanylamino]methyl]benzoate.
What is the SMILES notation for methyl 3-[[[4-(pyridin-4-ylmethylcarbamoylamino)phenyl]sulfanylamino]methyl]benzoate?
The canonical SMILES for methyl 3-[[[4-(pyridin-4-ylmethylcarbamoylamino)phenyl]sulfanylamino]methyl]benzoate is COC(=O)c1cccc(CNSc2ccc(NC(=O)NCc3ccncc3)cc2)c1.
What is the InChIKey of methyl 3-[[[4-(pyridin-4-ylmethylcarbamoylamino)phenyl]sulfanylamino]methyl]benzoate?
The InChIKey is WDAVLTZTNRHHDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3S/c1-29-21(27)18-4-2-3-17(13-18)15-25-30-20-7-5-19(6-8-20)26-22(28)24-14-16-9-11-23-12-10-16/h2-13,25H,14-15H2,1H3,(H2,24,26,28).
What are the key properties of methyl 3-[[[4-(pyridin-4-ylmethylcarbamoylamino)phenyl]sulfanylamino]methyl]benzoate?
methyl 3-[[[4-(pyridin-4-ylmethylcarbamoylamino)phenyl]sulfanylamino]methyl]benzoate has a molecular weight of 422.51 g/mol, XLogP of 3.99, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[[4-(pyridin-4-ylmethylcarbamoylamino)phenyl]sulfanylamino]methyl]benzoate is sourced from PubChem (CID 135231270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).