N-[4-[[4-[2-(2-phenylethenylsulfonyl)acetyl]-1,4-diazepan-1-yl]methyl]phenyl]acetamide

C24H29N3O4S — CID 23855891

IUPACN-[4-[[4-[2-(2-phenylethenylsulfonyl)acetyl]-1,4-diazepan-1-yl]methyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(CN2CCCN(C(=O)CS(=O)(=O)C=Cc3ccccc3)CC2)cc1
InChIInChI=1S/C24H29N3O4S/c1-20(28)25-23-10-8-22(9-11-23)18-26-13-5-14-27(16-15-26)24(29)19-32(30,31)17-12-21-6-3-2-4-7-21/h2-4,6-12,17H,5,13-16,18-19H2,1H3,(H,25,28)
InChIKeyGPCRZGOGCDVXPL-UHFFFAOYSA-N
MW455.58 g/mol
LogP2.77
Rot. Bonds7

About N-[4-[[4-[2-(2-phenylethenylsulfonyl)acetyl]-1,4-diazepan-1-yl]methyl]phenyl]acetamide

N-[4-[[4-[2-(2-phenylethenylsulfonyl)acetyl]-1,4-diazepan-1-yl]methyl]phenyl]acetamide (PubChem CID 23855891) has the molecular formula C24H29N3O4S and a molecular weight of 455.58 g/mol. Its IUPAC name is N-[4-[[4-[2-(2-phenylethenylsulfonyl)acetyl]-1,4-diazepan-1-yl]methyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[4-[2-(2-phenylethenylsulfonyl)acetyl]-1,4-diazepan-1-yl]methyl]phenyl]acetamide
PubChem CID23855891
Molecular FormulaC24H29N3O4S
Molecular Weight455.58 g/mol
Exact Mass455.19
IUPAC NameN-[4-[[4-[2-(2-phenylethenylsulfonyl)acetyl]-1,4-diazepan-1-yl]methyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(CN2CCCN(C(=O)CS(=O)(=O)C=Cc3ccccc3)CC2)cc1
InChIInChI=1S/C24H29N3O4S/c1-20(28)25-23-10-8-22(9-11-23)18-26-13-5-14-27(16-15-26)24(29)19-32(30,31)17-12-21-6-3-2-4-7-21/h2-4,6-12,17H,5,13-16,18-19H2,1H3,(H,25,28)
InChIKeyGPCRZGOGCDVXPL-UHFFFAOYSA-N
XLogP2.77
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.58
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]phenyl]acetamide
CID 24620152
N-[4-[[4-(2,2-difluoroacetyl)-1,4-diazepan-1-yl]methyl]phenyl]acetamide
CID 74224714
N-[4-[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl]phenyl]acetamide
CID 18104715
N-[4-[[4-(1-benzoylpiperidine-4-carbonyl)-1,4-diazepan-1-yl]methyl]phenyl]acetamide
CID 3817054
1-[4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1,2,4-oxadiazol-3-yl]methyl]-1,4-diazepan-1-yl]-2-[(E)-2-phenylethenyl]sulfonylethanone
CID 74224146
N-[3-(4-benzyl-1,4-diazepane-1-carbonyl)-4-hydroxyphenyl]acetamide
CID 47070781
(2-chlorophenyl)methyl 4-[(4-acetamidophenyl)methyl]-1,4-diazepane-1-carboxylate
CID 74226982
N-[4-[[4-[2-[3-(trifluoromethylsulfanyl)phenyl]acetyl]-1,4-diazepan-1-yl]methyl]phenyl]acetamide
CID 3671639
N-(4-acetamidophenyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboxamide
CID 108990296
N-[4-[(E)-3-oxo-3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]prop-1-enyl]phenyl]acetamide
CID 78863171
N-[4-[[4-(3-phenylcinnoline-4-carbonyl)-1,4-diazepan-1-yl]methyl]phenyl]acetamide
CID 6413339
1,3-bis(4-benzylpiperazin-1-yl)propane-1,3-dione
CID 13023421

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-[2-(2-phenylethenylsulfonyl)acetyl]-1,4-diazepan-1-yl]methyl]phenyl]acetamide?
The IUPAC name of N-[4-[[4-[2-(2-phenylethenylsulfonyl)acetyl]-1,4-diazepan-1-yl]methyl]phenyl]acetamide (CID 23855891) is N-[4-[[4-[2-(2-phenylethenylsulfonyl)acetyl]-1,4-diazepan-1-yl]methyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[[4-[2-(2-phenylethenylsulfonyl)acetyl]-1,4-diazepan-1-yl]methyl]phenyl]acetamide?
The canonical SMILES for N-[4-[[4-[2-(2-phenylethenylsulfonyl)acetyl]-1,4-diazepan-1-yl]methyl]phenyl]acetamide is CC(=O)Nc1ccc(CN2CCCN(C(=O)CS(=O)(=O)C=Cc3ccccc3)CC2)cc1.
What is the InChIKey of N-[4-[[4-[2-(2-phenylethenylsulfonyl)acetyl]-1,4-diazepan-1-yl]methyl]phenyl]acetamide?
The InChIKey is GPCRZGOGCDVXPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O4S/c1-20(28)25-23-10-8-22(9-11-23)18-26-13-5-14-27(16-15-26)24(29)19-32(30,31)17-12-21-6-3-2-4-7-21/h2-4,6-12,17H,5,13-16,18-19H2,1H3,(H,25,28).
What are the key properties of N-[4-[[4-[2-(2-phenylethenylsulfonyl)acetyl]-1,4-diazepan-1-yl]methyl]phenyl]acetamide?
N-[4-[[4-[2-(2-phenylethenylsulfonyl)acetyl]-1,4-diazepan-1-yl]methyl]phenyl]acetamide has a molecular weight of 455.58 g/mol, XLogP of 2.77, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-[2-(2-phenylethenylsulfonyl)acetyl]-1,4-diazepan-1-yl]methyl]phenyl]acetamide is sourced from PubChem (CID 23855891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).