N-[4-(4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)sulfonylphenyl]acetamide

C25H24N4O4S — CID 46335398

IUPACN-[4-(4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)sulfonylphenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)N2CCN(C3=Nc4ccccc4Oc4ccccc43)CC2)cc1
InChIInChI=1S/C25H24N4O4S/c1-18(30)26-19-10-12-20(13-11-19)34(31,32)29-16-14-28(15-17-29)25-21-6-2-4-8-23(21)33-24-9-5-3-7-22(24)27-25/h2-13H,14-17H2,1H3,(H,26,30)
InChIKeyWXWQYEPMWHSRFE-UHFFFAOYSA-N
MW476.56 g/mol
LogP3.84
Rot. Bonds3

About N-[4-(4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)sulfonylphenyl]acetamide

N-[4-(4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)sulfonylphenyl]acetamide (PubChem CID 46335398) has the molecular formula C25H24N4O4S and a molecular weight of 476.56 g/mol. Its IUPAC name is N-[4-(4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)sulfonylphenyl]acetamide.

Molecular Properties

Compound NameN-[4-(4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)sulfonylphenyl]acetamide
PubChem CID46335398
Molecular FormulaC25H24N4O4S
Molecular Weight476.56 g/mol
Exact Mass476.15
IUPAC NameN-[4-(4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)sulfonylphenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)N2CCN(C3=Nc4ccccc4Oc4ccccc43)CC2)cc1
InChIInChI=1S/C25H24N4O4S/c1-18(30)26-19-10-12-20(13-11-19)34(31,32)29-16-14-28(15-17-29)25-21-6-2-4-8-23(21)33-24-9-5-3-7-22(24)27-25/h2-13H,14-17H2,1H3,(H,26,30)
InChIKeyWXWQYEPMWHSRFE-UHFFFAOYSA-N
XLogP3.84
TPSA91.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.56
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide
CID 764494
N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide;hydrate
CID 139066606
N-[4-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]sulfonylphenyl]acetamide
CID 2814440
N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]sulfonylphenyl]acetamide
CID 16645607
6-(4-propan-2-ylpiperazin-1-yl)benzo[b][1,4]benzoxazepine
CID 70036913
N-[4-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]sulfonylphenyl]acetamide
CID 108781295
N-[4-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]sulfonylphenyl]acetamide
CID 1455381
10-methoxy-6-[4-(4-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]benzo[b][1,4]benzoxazepine
CID 42689884
ethyl 3-[4-(4-acetamidophenyl)sulfonylpiperazin-1-yl]quinoxaline-2-carboxylate
CID 46093646
N-[4-[4-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]sulfonylphenyl]acetamide
CID 46268042
methyl 3-oxo-3-[(6-pyrrolidin-1-ylbenzo[b][1,4]benzoxazepin-8-yl)amino]propanoate
CID 42685305
N-[4-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]phenyl]acetamide
CID 3573154

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)sulfonylphenyl]acetamide?
The IUPAC name of N-[4-(4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)sulfonylphenyl]acetamide (CID 46335398) is N-[4-(4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)sulfonylphenyl]acetamide.
What is the SMILES notation for N-[4-(4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)sulfonylphenyl]acetamide?
The canonical SMILES for N-[4-(4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)sulfonylphenyl]acetamide is CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C3=Nc4ccccc4Oc4ccccc43)CC2)cc1.
What is the InChIKey of N-[4-(4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)sulfonylphenyl]acetamide?
The InChIKey is WXWQYEPMWHSRFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O4S/c1-18(30)26-19-10-12-20(13-11-19)34(31,32)29-16-14-28(15-17-29)25-21-6-2-4-8-23(21)33-24-9-5-3-7-22(24)27-25/h2-13H,14-17H2,1H3,(H,26,30).
What are the key properties of N-[4-(4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)sulfonylphenyl]acetamide?
N-[4-(4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)sulfonylphenyl]acetamide has a molecular weight of 476.56 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)sulfonylphenyl]acetamide is sourced from PubChem (CID 46335398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).