2-[(5-methylfuran-2-yl)methyl-propan-2-ylamino]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide

C23H32N4O4S — CID 55828283

IUPAC2-[(5-methylfuran-2-yl)methyl-propan-2-ylamino]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
SMILESCc1ccc(CN(CC(=O)Nc2cccc(S(=O)(=O)NC3=NCCCCC3)c2)C(C)C)o1
InChIInChI=1S/C23H32N4O4S/c1-17(2)27(15-20-12-11-18(3)31-20)16-23(28)25-19-8-7-9-21(14-19)32(29,30)26-22-10-5-4-6-13-24-22/h7-9,11-12,14,17H,4-6,10,13,15-16H2,1-3H3,(H,24,26)(H,25,28)
InChIKeyXUQFMBXGFUKTDF-UHFFFAOYSA-N
MW460.60 g/mol
LogP3.69
Rot. Bonds8

About 2-[(5-methylfuran-2-yl)methyl-propan-2-ylamino]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide

2-[(5-methylfuran-2-yl)methyl-propan-2-ylamino]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide (PubChem CID 55828283) has the molecular formula C23H32N4O4S and a molecular weight of 460.60 g/mol. Its IUPAC name is 2-[(5-methylfuran-2-yl)methyl-propan-2-ylamino]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[(5-methylfuran-2-yl)methyl-propan-2-ylamino]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
PubChem CID55828283
Molecular FormulaC23H32N4O4S
Molecular Weight460.60 g/mol
Exact Mass460.21
IUPAC Name2-[(5-methylfuran-2-yl)methyl-propan-2-ylamino]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
SMILESCc1ccc(CN(CC(=O)Nc2cccc(S(=O)(=O)NC3=NCCCCC3)c2)C(C)C)o1
InChIInChI=1S/C23H32N4O4S/c1-17(2)27(15-20-12-11-18(3)31-20)16-23(28)25-19-8-7-9-21(14-19)32(29,30)26-22-10-5-4-6-13-24-22/h7-9,11-12,14,17H,4-6,10,13,15-16H2,1-3H3,(H,24,26)(H,25,28)
InChIKeyXUQFMBXGFUKTDF-UHFFFAOYSA-N
XLogP3.69
TPSA104.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.60
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[methyl-[(2-methylphenyl)methyl]amino]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
CID 27215703
2-(phenylcarbamoylamino)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
CID 24583595
N-methyl-N-[2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl]benzamide
CID 55573199
2-[(3-chlorophenyl)methyl-methylamino]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
CID 27249393
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-[(4-cyanophenyl)methyl-methylamino]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
CID 55628505
2-(2,6-dichlorophenyl)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
CID 55338256
(2R)-2-acetamido-3-methyl-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]butanamide
CID 9477293
2-[(3-chlorophenyl)methyl-ethylamino]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
CID 55741970
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-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
CID 55412859

Frequently Asked Questions

What is the IUPAC name of 2-[(5-methylfuran-2-yl)methyl-propan-2-ylamino]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide?
The IUPAC name of 2-[(5-methylfuran-2-yl)methyl-propan-2-ylamino]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide (CID 55828283) is 2-[(5-methylfuran-2-yl)methyl-propan-2-ylamino]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide.
What is the SMILES notation for 2-[(5-methylfuran-2-yl)methyl-propan-2-ylamino]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide?
The canonical SMILES for 2-[(5-methylfuran-2-yl)methyl-propan-2-ylamino]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide is Cc1ccc(CN(CC(=O)Nc2cccc(S(=O)(=O)NC3=NCCCCC3)c2)C(C)C)o1.
What is the InChIKey of 2-[(5-methylfuran-2-yl)methyl-propan-2-ylamino]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide?
The InChIKey is XUQFMBXGFUKTDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O4S/c1-17(2)27(15-20-12-11-18(3)31-20)16-23(28)25-19-8-7-9-21(14-19)32(29,30)26-22-10-5-4-6-13-24-22/h7-9,11-12,14,17H,4-6,10,13,15-16H2,1-3H3,(H,24,26)(H,25,28).
What are the key properties of 2-[(5-methylfuran-2-yl)methyl-propan-2-ylamino]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide?
2-[(5-methylfuran-2-yl)methyl-propan-2-ylamino]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide has a molecular weight of 460.60 g/mol, XLogP of 3.69, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methylfuran-2-yl)methyl-propan-2-ylamino]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide is sourced from PubChem (CID 55828283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).