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

C23H29ClN4O3S — CID 55741970

IUPAC2-[(3-chlorophenyl)methyl-ethylamino]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
SMILESCCN(CC(=O)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1)Cc1cccc(Cl)c1
InChIInChI=1S/C23H29ClN4O3S/c1-2-28(16-18-8-6-9-19(24)14-18)17-23(29)26-20-10-7-11-21(15-20)32(30,31)27-22-12-4-3-5-13-25-22/h6-11,14-15H,2-5,12-13,16-17H2,1H3,(H,25,27)(H,26,29)
InChIKeyOQTFGZAJNCTWSQ-UHFFFAOYSA-N
MW477.03 g/mol
LogP4.05
Rot. Bonds8

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

2-[(3-chlorophenyl)methyl-ethylamino]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide (PubChem CID 55741970) has the molecular formula C23H29ClN4O3S and a molecular weight of 477.03 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methyl-ethylamino]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methyl-ethylamino]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
PubChem CID55741970
Molecular FormulaC23H29ClN4O3S
Molecular Weight477.03 g/mol
Exact Mass476.16
IUPAC Name2-[(3-chlorophenyl)methyl-ethylamino]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
SMILESCCN(CC(=O)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1)Cc1cccc(Cl)c1
InChIInChI=1S/C23H29ClN4O3S/c1-2-28(16-18-8-6-9-19(24)14-18)17-23(29)26-20-10-7-11-21(15-20)32(30,31)27-22-12-4-3-5-13-25-22/h6-11,14-15H,2-5,12-13,16-17H2,1H3,(H,25,27)(H,26,29)
InChIKeyOQTFGZAJNCTWSQ-UHFFFAOYSA-N
XLogP4.05
TPSA90.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.03
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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-[benzyl(prop-2-enyl)amino]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
CID 55598443
2-[(3-chlorophenyl)methyl-ethylamino]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 52682337
2-(2,6-dichlorophenyl)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
CID 55338256
2-[(4-cyanophenyl)methyl-methylamino]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
CID 55628505
N-methyl-N-[2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl]benzamide
CID 55573199
2-[methyl-[(2-methylphenyl)methyl]amino]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
CID 27215703
4-ethyl-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]benzamide
CID 26856308
ethyl 4-oxo-4-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]butanoate
CID 9086897
2-[(4-methylphenyl)methylamino]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
CID 4597074
2-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
CID 55412859
2-[(3-chlorophenyl)methyl-ethylamino]-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 52682345

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methyl-ethylamino]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide?
The IUPAC name of 2-[(3-chlorophenyl)methyl-ethylamino]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide (CID 55741970) is 2-[(3-chlorophenyl)methyl-ethylamino]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide.
What is the SMILES notation for 2-[(3-chlorophenyl)methyl-ethylamino]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide?
The canonical SMILES for 2-[(3-chlorophenyl)methyl-ethylamino]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide is CCN(CC(=O)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1)Cc1cccc(Cl)c1.
What is the InChIKey of 2-[(3-chlorophenyl)methyl-ethylamino]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide?
The InChIKey is OQTFGZAJNCTWSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN4O3S/c1-2-28(16-18-8-6-9-19(24)14-18)17-23(29)26-20-10-7-11-21(15-20)32(30,31)27-22-12-4-3-5-13-25-22/h6-11,14-15H,2-5,12-13,16-17H2,1H3,(H,25,27)(H,26,29).
What are the key properties of 2-[(3-chlorophenyl)methyl-ethylamino]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide?
2-[(3-chlorophenyl)methyl-ethylamino]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide has a molecular weight of 477.03 g/mol, XLogP of 4.05, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methyl-ethylamino]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide is sourced from PubChem (CID 55741970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).