N-[4-[[2-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-2-oxoethyl]-methylsulfamoyl]phenyl]acetamide

C23H30N4O5S — CID 55918517

IUPACN-[4-[[2-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-2-oxoethyl]-methylsulfamoyl]phenyl]acetamide
SMILESCOc1ccc(N2CCCN(C(=O)CN(C)S(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)cc1
InChIInChI=1S/C23H30N4O5S/c1-18(28)24-19-5-11-22(12-6-19)33(30,31)25(2)17-23(29)27-14-4-13-26(15-16-27)20-7-9-21(32-3)10-8-20/h5-12H,4,13-17H2,1-3H3,(H,24,28)
InChIKeyHDMBGGJMSFWDDE-UHFFFAOYSA-N
MW474.58 g/mol
LogP2.01
Rot. Bonds7

About N-[4-[[2-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-2-oxoethyl]-methylsulfamoyl]phenyl]acetamide

N-[4-[[2-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-2-oxoethyl]-methylsulfamoyl]phenyl]acetamide (PubChem CID 55918517) has the molecular formula C23H30N4O5S and a molecular weight of 474.58 g/mol. Its IUPAC name is N-[4-[[2-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-2-oxoethyl]-methylsulfamoyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[2-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-2-oxoethyl]-methylsulfamoyl]phenyl]acetamide
PubChem CID55918517
Molecular FormulaC23H30N4O5S
Molecular Weight474.58 g/mol
Exact Mass474.19
IUPAC NameN-[4-[[2-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-2-oxoethyl]-methylsulfamoyl]phenyl]acetamide
SMILESCOc1ccc(N2CCCN(C(=O)CN(C)S(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)cc1
InChIInChI=1S/C23H30N4O5S/c1-18(28)24-19-5-11-22(12-6-19)33(30,31)25(2)17-23(29)27-14-4-13-26(15-16-27)20-7-9-21(32-3)10-8-20/h5-12H,4,13-17H2,1-3H3,(H,24,28)
InChIKeyHDMBGGJMSFWDDE-UHFFFAOYSA-N
XLogP2.01
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.58
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

4-ethoxy-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-N-methylbenzenesulfonamide
CID 19798421
N-(4-acetamidophenyl)-2-[(4-methoxyphenyl)sulfonyl-methylamino]acetamide
CID 1316906
N-[4-[[2-[4-(dimethylsulfamoyl)piperazin-1-yl]-2-oxoethyl]-methylsulfamoyl]phenyl]acetamide
CID 32501120
4-fluoro-N-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]-N-methylbenzenesulfonamide
CID 55358521
N-[4-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-methylsulfamoyl]phenyl]acetamide
CID 4847240
4-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-methylsulfonylamino]-N,N-dimethylbenzenesulfonamide
CID 30266279
N-[4-[(4-methoxyphenyl)methyl-methylsulfamoyl]phenyl]acetamide
CID 6462480
N-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-2-oxoethyl]-N,4-dimethylbenzenesulfonamide
CID 5026377
1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]propan-1-one
CID 58748767
2-[(4-methoxyphenyl)sulfonyl-methylamino]-N-[1-(4-piperidin-1-ylphenyl)ethyl]acetamide
CID 133265243
N-(4-fluorophenyl)-2-[2-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-2-oxoethyl]sulfanylacetamide
CID 55956049
4-chloro-N-[(4-chlorophenyl)methyl]-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 126067728

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-2-oxoethyl]-methylsulfamoyl]phenyl]acetamide?
The IUPAC name of N-[4-[[2-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-2-oxoethyl]-methylsulfamoyl]phenyl]acetamide (CID 55918517) is N-[4-[[2-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-2-oxoethyl]-methylsulfamoyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[[2-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-2-oxoethyl]-methylsulfamoyl]phenyl]acetamide?
The canonical SMILES for N-[4-[[2-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-2-oxoethyl]-methylsulfamoyl]phenyl]acetamide is COc1ccc(N2CCCN(C(=O)CN(C)S(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)cc1.
What is the InChIKey of N-[4-[[2-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-2-oxoethyl]-methylsulfamoyl]phenyl]acetamide?
The InChIKey is HDMBGGJMSFWDDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O5S/c1-18(28)24-19-5-11-22(12-6-19)33(30,31)25(2)17-23(29)27-14-4-13-26(15-16-27)20-7-9-21(32-3)10-8-20/h5-12H,4,13-17H2,1-3H3,(H,24,28).
What are the key properties of N-[4-[[2-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-2-oxoethyl]-methylsulfamoyl]phenyl]acetamide?
N-[4-[[2-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-2-oxoethyl]-methylsulfamoyl]phenyl]acetamide has a molecular weight of 474.58 g/mol, XLogP of 2.01, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-2-oxoethyl]-methylsulfamoyl]phenyl]acetamide is sourced from PubChem (CID 55918517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).