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

C22H27ClN4O3S — CID 27249393

IUPAC2-[(3-chlorophenyl)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)Cc1cccc(Cl)c1
InChIInChI=1S/C22H27ClN4O3S/c1-27(15-17-7-5-8-18(23)13-17)16-22(28)25-19-9-6-10-20(14-19)31(29,30)26-21-11-3-2-4-12-24-21/h5-10,13-14H,2-4,11-12,15-16H2,1H3,(H,24,26)(H,25,28)
InChIKeyXYPINNFRRUATBJ-UHFFFAOYSA-N
MW463.00 g/mol
LogP3.66
Rot. Bonds7

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

2-[(3-chlorophenyl)methyl-methylamino]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide (PubChem CID 27249393) has the molecular formula C22H27ClN4O3S and a molecular weight of 463.00 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methyl-methylamino]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methyl-methylamino]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
PubChem CID27249393
Molecular FormulaC22H27ClN4O3S
Molecular Weight463.00 g/mol
Exact Mass462.15
IUPAC Name2-[(3-chlorophenyl)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)Cc1cccc(Cl)c1
InChIInChI=1S/C22H27ClN4O3S/c1-27(15-17-7-5-8-18(23)13-17)16-22(28)25-19-9-6-10-20(14-19)31(29,30)26-21-11-3-2-4-12-24-21/h5-10,13-14H,2-4,11-12,15-16H2,1H3,(H,24,26)(H,25,28)
InChIKeyXYPINNFRRUATBJ-UHFFFAOYSA-N
XLogP3.66
TPSA90.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.00
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3-chlorophenyl)methyl-ethylamino]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
CID 55741970
2-[(4-cyanophenyl)methyl-methylamino]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
CID 55628505
2-[methyl-[(2-methylphenyl)methyl]amino]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
CID 27215703
N-(3-chlorophenyl)-2-[(3-chlorophenyl)methyl-methylamino]acetamide
CID 9251258
2-(2,6-dichlorophenyl)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
CID 55338256
N-methyl-N-[2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl]benzamide
CID 55573199
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-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]acetamide
CID 55680392
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
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-[(3-chlorophenyl)methyl-methylamino]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide?
The IUPAC name of 2-[(3-chlorophenyl)methyl-methylamino]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide (CID 27249393) is 2-[(3-chlorophenyl)methyl-methylamino]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide.
What is the SMILES notation for 2-[(3-chlorophenyl)methyl-methylamino]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide?
The canonical SMILES for 2-[(3-chlorophenyl)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)Cc1cccc(Cl)c1.
What is the InChIKey of 2-[(3-chlorophenyl)methyl-methylamino]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide?
The InChIKey is XYPINNFRRUATBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN4O3S/c1-27(15-17-7-5-8-18(23)13-17)16-22(28)25-19-9-6-10-20(14-19)31(29,30)26-21-11-3-2-4-12-24-21/h5-10,13-14H,2-4,11-12,15-16H2,1H3,(H,24,26)(H,25,28).
What are the key properties of 2-[(3-chlorophenyl)methyl-methylamino]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide?
2-[(3-chlorophenyl)methyl-methylamino]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide has a molecular weight of 463.00 g/mol, XLogP of 3.66, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methyl-methylamino]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide is sourced from PubChem (CID 27249393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).