2-[(4-cyanophenyl)methyl-methylamino]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide

C23H27N5O3S — CID 55628505

IUPAC2-[(4-cyanophenyl)methyl-methylamino]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
SMILESCN(CC(=O)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1)Cc1ccc(C#N)cc1
InChIInChI=1S/C23H27N5O3S/c1-28(16-19-11-9-18(15-24)10-12-19)17-23(29)26-20-6-5-7-21(14-20)32(30,31)27-22-8-3-2-4-13-25-22/h5-7,9-12,14H,2-4,8,13,16-17H2,1H3,(H,25,27)(H,26,29)
InChIKeyFOFMWPKYJGCQGL-UHFFFAOYSA-N
MW453.57 g/mol
LogP2.88
Rot. Bonds7

About 2-[(4-cyanophenyl)methyl-methylamino]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide

2-[(4-cyanophenyl)methyl-methylamino]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide (PubChem CID 55628505) has the molecular formula C23H27N5O3S and a molecular weight of 453.57 g/mol. Its IUPAC name is 2-[(4-cyanophenyl)methyl-methylamino]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[(4-cyanophenyl)methyl-methylamino]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
PubChem CID55628505
Molecular FormulaC23H27N5O3S
Molecular Weight453.57 g/mol
Exact Mass453.18
IUPAC Name2-[(4-cyanophenyl)methyl-methylamino]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
SMILESCN(CC(=O)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1)Cc1ccc(C#N)cc1
InChIInChI=1S/C23H27N5O3S/c1-28(16-19-11-9-18(15-24)10-12-19)17-23(29)26-20-6-5-7-21(14-20)32(30,31)27-22-8-3-2-4-13-25-22/h5-7,9-12,14H,2-4,8,13,16-17H2,1H3,(H,25,27)(H,26,29)
InChIKeyFOFMWPKYJGCQGL-UHFFFAOYSA-N
XLogP2.88
TPSA114.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.57
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(3-chlorophenyl)methyl-methylamino]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
CID 27249393
2-[methyl-[(2-methylphenyl)methyl]amino]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
CID 27215703
2-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
CID 55412859
2-[benzyl(prop-2-enyl)amino]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
CID 55598443
N-methyl-N-[2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl]benzamide
CID 55573199
2-[(4-cyanophenyl)methyl-methylamino]-N-(3-methylphenyl)acetamide
CID 86931145
N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]acetamide
CID 55680392
2-[(3-chlorophenyl)methyl-ethylamino]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
CID 55741970
2-[(4-methylphenyl)methylamino]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
CID 4597074
N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-2-[methyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]acetamide
CID 32540620
2-(2,6-dichlorophenyl)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
CID 55338256
4-ethyl-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]benzamide
CID 26856308

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyanophenyl)methyl-methylamino]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide?
The IUPAC name of 2-[(4-cyanophenyl)methyl-methylamino]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide (CID 55628505) is 2-[(4-cyanophenyl)methyl-methylamino]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide.
What is the SMILES notation for 2-[(4-cyanophenyl)methyl-methylamino]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide?
The canonical SMILES for 2-[(4-cyanophenyl)methyl-methylamino]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide is CN(CC(=O)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1)Cc1ccc(C#N)cc1.
What is the InChIKey of 2-[(4-cyanophenyl)methyl-methylamino]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide?
The InChIKey is FOFMWPKYJGCQGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O3S/c1-28(16-19-11-9-18(15-24)10-12-19)17-23(29)26-20-6-5-7-21(14-20)32(30,31)27-22-8-3-2-4-13-25-22/h5-7,9-12,14H,2-4,8,13,16-17H2,1H3,(H,25,27)(H,26,29).
What are the key properties of 2-[(4-cyanophenyl)methyl-methylamino]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide?
2-[(4-cyanophenyl)methyl-methylamino]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide has a molecular weight of 453.57 g/mol, XLogP of 2.88, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyanophenyl)methyl-methylamino]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide is sourced from PubChem (CID 55628505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).