2-[4-methoxy-3-(methylcarbamothioylsulfamoyl)phenyl]-N-[(1-phenylcyclobutyl)methyl]acetamide

C22H27N3O4S2 — CID 15390628

IUPAC2-[4-methoxy-3-(methylcarbamothioylsulfamoyl)phenyl]-N-[(1-phenylcyclobutyl)methyl]acetamide
SMILESCNC(=S)NS(=O)(=O)c1cc(CC(=O)NCC2(c3ccccc3)CCC2)ccc1OC
InChIInChI=1S/C22H27N3O4S2/c1-23-21(30)25-31(27,28)19-13-16(9-10-18(19)29-2)14-20(26)24-15-22(11-6-12-22)17-7-4-3-5-8-17/h3-5,7-10,13H,6,11-12,14-15H2,1-2H3,(H,24,26)(H2,23,25,30)
InChIKeyHPNXOKBQYWQUDF-UHFFFAOYSA-N
MW461.61 g/mol
LogP2.26
Rot. Bonds8

About 2-[4-methoxy-3-(methylcarbamothioylsulfamoyl)phenyl]-N-[(1-phenylcyclobutyl)methyl]acetamide

2-[4-methoxy-3-(methylcarbamothioylsulfamoyl)phenyl]-N-[(1-phenylcyclobutyl)methyl]acetamide (PubChem CID 15390628) has the molecular formula C22H27N3O4S2 and a molecular weight of 461.61 g/mol. Its IUPAC name is 2-[4-methoxy-3-(methylcarbamothioylsulfamoyl)phenyl]-N-[(1-phenylcyclobutyl)methyl]acetamide.

Molecular Properties

Compound Name2-[4-methoxy-3-(methylcarbamothioylsulfamoyl)phenyl]-N-[(1-phenylcyclobutyl)methyl]acetamide
PubChem CID15390628
Molecular FormulaC22H27N3O4S2
Molecular Weight461.61 g/mol
Exact Mass461.14
IUPAC Name2-[4-methoxy-3-(methylcarbamothioylsulfamoyl)phenyl]-N-[(1-phenylcyclobutyl)methyl]acetamide
SMILESCNC(=S)NS(=O)(=O)c1cc(CC(=O)NCC2(c3ccccc3)CCC2)ccc1OC
InChIInChI=1S/C22H27N3O4S2/c1-23-21(30)25-31(27,28)19-13-16(9-10-18(19)29-2)14-20(26)24-15-22(11-6-12-22)17-7-4-3-5-8-17/h3-5,7-10,13H,6,11-12,14-15H2,1-2H3,(H,24,26)(H2,23,25,30)
InChIKeyHPNXOKBQYWQUDF-UHFFFAOYSA-N
XLogP2.26
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.61
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-methoxy-3-(methylcarbamothioylsulfamoyl)phenyl]-N-[2-(1H-pyrrol-2-yl)propan-2-yl]acetamide
CID 19971088
3-(cyclopropylsulfamoyl)-4-methoxy-N-[(1-phenylcyclobutyl)methyl]benzamide
CID 17468943
N-[2-(furan-2-yl)propan-2-yl]-2-[4-methoxy-3-(methylcarbamothioylsulfamoyl)phenyl]acetamide
CID 19971226
2-(5-acetyl-2-methoxyphenyl)-N-[(1-phenylcyclopentyl)methyl]acetamide
CID 18128277
[2-oxo-2-[(1-phenylcyclobutyl)methylamino]ethyl] 2-methoxy-5-methylbenzoate
CID 34305470
2-(2-methoxyphenoxy)-N-[(1-phenylcyclopentyl)methyl]acetamide
CID 18128274
sodium;5-chloro-2-methoxy-N-[2-[4-methoxy-3-(methylcarbamothioylsulfamoyl)phenyl]ethyl]benzamide;hydride
CID 173125954
N-[[1-(3,4-dimethoxyphenyl)cyclopentyl]methyl]-2-(4-methoxyphenyl)acetamide
CID 1149690
2-methoxy-N-[(1-phenylcyclopentyl)methyl]benzenesulfonamide
CID 55477227
3-methoxy-N-[(1-phenylcyclopentyl)methyl]propanamide
CID 110480493
2-(2-methoxyethylamino)-N-[(1-phenylcyclobutyl)methyl]acetamide
CID 119699125
N-[(2S)-heptan-2-yl]-1-[4-methoxy-3-(methylcarbamothioylsulfamoyl)phenyl]cyclopropane-1-carboxamide
CID 154525310

Frequently Asked Questions

What is the IUPAC name of 2-[4-methoxy-3-(methylcarbamothioylsulfamoyl)phenyl]-N-[(1-phenylcyclobutyl)methyl]acetamide?
The IUPAC name of 2-[4-methoxy-3-(methylcarbamothioylsulfamoyl)phenyl]-N-[(1-phenylcyclobutyl)methyl]acetamide (CID 15390628) is 2-[4-methoxy-3-(methylcarbamothioylsulfamoyl)phenyl]-N-[(1-phenylcyclobutyl)methyl]acetamide.
What is the SMILES notation for 2-[4-methoxy-3-(methylcarbamothioylsulfamoyl)phenyl]-N-[(1-phenylcyclobutyl)methyl]acetamide?
The canonical SMILES for 2-[4-methoxy-3-(methylcarbamothioylsulfamoyl)phenyl]-N-[(1-phenylcyclobutyl)methyl]acetamide is CNC(=S)NS(=O)(=O)c1cc(CC(=O)NCC2(c3ccccc3)CCC2)ccc1OC.
What is the InChIKey of 2-[4-methoxy-3-(methylcarbamothioylsulfamoyl)phenyl]-N-[(1-phenylcyclobutyl)methyl]acetamide?
The InChIKey is HPNXOKBQYWQUDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4S2/c1-23-21(30)25-31(27,28)19-13-16(9-10-18(19)29-2)14-20(26)24-15-22(11-6-12-22)17-7-4-3-5-8-17/h3-5,7-10,13H,6,11-12,14-15H2,1-2H3,(H,24,26)(H2,23,25,30).
What are the key properties of 2-[4-methoxy-3-(methylcarbamothioylsulfamoyl)phenyl]-N-[(1-phenylcyclobutyl)methyl]acetamide?
2-[4-methoxy-3-(methylcarbamothioylsulfamoyl)phenyl]-N-[(1-phenylcyclobutyl)methyl]acetamide has a molecular weight of 461.61 g/mol, XLogP of 2.26, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methoxy-3-(methylcarbamothioylsulfamoyl)phenyl]-N-[(1-phenylcyclobutyl)methyl]acetamide is sourced from PubChem (CID 15390628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).