N-[4-[[3-(azepan-1-yl)quinoxalin-2-yl]sulfamoyl]phenyl]acetamide

C22H25N5O3S — CID 2306133

IUPACN-[4-[[3-(azepan-1-yl)quinoxalin-2-yl]sulfamoyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2N2CCCCCC2)cc1
InChIInChI=1S/C22H25N5O3S/c1-16(28)23-17-10-12-18(13-11-17)31(29,30)26-21-22(27-14-6-2-3-7-15-27)25-20-9-5-4-8-19(20)24-21/h4-5,8-13H,2-3,6-7,14-15H2,1H3,(H,23,28)(H,24,26)
InChIKeyCOEYRHKHWZGNNE-UHFFFAOYSA-N
MW439.54 g/mol
LogP3.77
Rot. Bonds5

About N-[4-[[3-(azepan-1-yl)quinoxalin-2-yl]sulfamoyl]phenyl]acetamide

N-[4-[[3-(azepan-1-yl)quinoxalin-2-yl]sulfamoyl]phenyl]acetamide (PubChem CID 2306133) has the molecular formula C22H25N5O3S and a molecular weight of 439.54 g/mol. Its IUPAC name is N-[4-[[3-(azepan-1-yl)quinoxalin-2-yl]sulfamoyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[3-(azepan-1-yl)quinoxalin-2-yl]sulfamoyl]phenyl]acetamide
PubChem CID2306133
Molecular FormulaC22H25N5O3S
Molecular Weight439.54 g/mol
Exact Mass439.17
IUPAC NameN-[4-[[3-(azepan-1-yl)quinoxalin-2-yl]sulfamoyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2N2CCCCCC2)cc1
InChIInChI=1S/C22H25N5O3S/c1-16(28)23-17-10-12-18(13-11-17)31(29,30)26-21-22(27-14-6-2-3-7-15-27)25-20-9-5-4-8-19(20)24-21/h4-5,8-13H,2-3,6-7,14-15H2,1H3,(H,23,28)(H,24,26)
InChIKeyCOEYRHKHWZGNNE-UHFFFAOYSA-N
XLogP3.77
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

CID 5338
CID 5338
CID 2165246
CID 2165246
CID 2314355
CID 2314355
CID 1069012
CID 1069012
CID 1400928
CID 1400928
CID 4092119
CID 4092119
CID 56953863
CID 56953863
CID 1910549
CID 1910549
CID 389572
CID 389572
CID 645663
CID 645663
CID 660711
CID 660711
CID 664837
CID 664837

Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-(azepan-1-yl)quinoxalin-2-yl]sulfamoyl]phenyl]acetamide?
The IUPAC name of N-[4-[[3-(azepan-1-yl)quinoxalin-2-yl]sulfamoyl]phenyl]acetamide (CID 2306133) is N-[4-[[3-(azepan-1-yl)quinoxalin-2-yl]sulfamoyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[[3-(azepan-1-yl)quinoxalin-2-yl]sulfamoyl]phenyl]acetamide?
The canonical SMILES for N-[4-[[3-(azepan-1-yl)quinoxalin-2-yl]sulfamoyl]phenyl]acetamide is CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2N2CCCCCC2)cc1.
What is the InChIKey of N-[4-[[3-(azepan-1-yl)quinoxalin-2-yl]sulfamoyl]phenyl]acetamide?
The InChIKey is COEYRHKHWZGNNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3S/c1-16(28)23-17-10-12-18(13-11-17)31(29,30)26-21-22(27-14-6-2-3-7-15-27)25-20-9-5-4-8-19(20)24-21/h4-5,8-13H,2-3,6-7,14-15H2,1H3,(H,23,28)(H,24,26).
What are the key properties of N-[4-[[3-(azepan-1-yl)quinoxalin-2-yl]sulfamoyl]phenyl]acetamide?
N-[4-[[3-(azepan-1-yl)quinoxalin-2-yl]sulfamoyl]phenyl]acetamide has a molecular weight of 439.54 g/mol, XLogP of 3.77, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-(azepan-1-yl)quinoxalin-2-yl]sulfamoyl]phenyl]acetamide is sourced from PubChem (CID 2306133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).