N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]-4-propoxybenzamide

C22H27N3O5S2 — CID 17161319

IUPACN-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)NCC3CCCO3)cc2)cc1
InChIInChI=1S/C22H27N3O5S2/c1-2-13-29-18-9-5-16(6-10-18)21(26)25-22(31)24-17-7-11-20(12-8-17)32(27,28)23-15-19-4-3-14-30-19/h5-12,19,23H,2-4,13-15H2,1H3,(H2,24,25,26,31)
InChIKeyORHORNWOPIQNHO-UHFFFAOYSA-N
MW477.61 g/mol
LogP3.06
Rot. Bonds9

About N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]-4-propoxybenzamide

N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]-4-propoxybenzamide (PubChem CID 17161319) has the molecular formula C22H27N3O5S2 and a molecular weight of 477.61 g/mol. Its IUPAC name is N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]-4-propoxybenzamide.

Molecular Properties

Compound NameN-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]-4-propoxybenzamide
PubChem CID17161319
Molecular FormulaC22H27N3O5S2
Molecular Weight477.61 g/mol
Exact Mass477.14
IUPAC NameN-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)NCC3CCCO3)cc2)cc1
InChIInChI=1S/C22H27N3O5S2/c1-2-13-29-18-9-5-16(6-10-18)21(26)25-22(31)24-17-7-11-20(12-8-17)32(27,28)23-15-19-4-3-14-30-19/h5-12,19,23H,2-4,13-15H2,1H3,(H2,24,25,26,31)
InChIKeyORHORNWOPIQNHO-UHFFFAOYSA-N
XLogP3.06
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.61
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-butoxy-N-[4-(oxolan-2-ylmethylsulfamoyl)phenyl]benzamide
CID 17147023
N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 17161277
3,4,5-trimethoxy-N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 17161275
N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]acetamide
CID 17161298
2-(2-methoxyethoxy)-N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 17161353
3-chloro-N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 17161309
N-[4-(oxolan-2-ylmethylsulfamoyl)phenyl]-2-propoxybenzamide
CID 17161199
N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]cyclohexanecarboxamide
CID 17161282
4-propoxy-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide
CID 4938795
methyl 4-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioylcarbamoyl]benzoate
CID 17178607
N-[[(2R)-oxolan-2-yl]methylcarbamothioyl]-4-pentoxybenzamide
CID 8714560
2-(4-methylphenoxy)-N-[4-(oxolan-2-ylmethylsulfamoyl)phenyl]acetamide
CID 17105820

Frequently Asked Questions

What is the IUPAC name of N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]-4-propoxybenzamide?
The IUPAC name of N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]-4-propoxybenzamide (CID 17161319) is N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]-4-propoxybenzamide.
What is the SMILES notation for N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]-4-propoxybenzamide?
The canonical SMILES for N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]-4-propoxybenzamide is CCCOc1ccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)NCC3CCCO3)cc2)cc1.
What is the InChIKey of N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]-4-propoxybenzamide?
The InChIKey is ORHORNWOPIQNHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O5S2/c1-2-13-29-18-9-5-16(6-10-18)21(26)25-22(31)24-17-7-11-20(12-8-17)32(27,28)23-15-19-4-3-14-30-19/h5-12,19,23H,2-4,13-15H2,1H3,(H2,24,25,26,31).
What are the key properties of N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]-4-propoxybenzamide?
N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]-4-propoxybenzamide has a molecular weight of 477.61 g/mol, XLogP of 3.06, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]-4-propoxybenzamide is sourced from PubChem (CID 17161319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).