1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-2-(3-phenylpropylsulfonyl)ethanone

C23H30N2O4S — CID 55917665

IUPAC1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-2-(3-phenylpropylsulfonyl)ethanone
SMILESCOc1ccc(N2CCCN(C(=O)CS(=O)(=O)CCCc3ccccc3)CC2)cc1
InChIInChI=1S/C23H30N2O4S/c1-29-22-12-10-21(11-13-22)24-14-6-15-25(17-16-24)23(26)19-30(27,28)18-5-9-20-7-3-2-4-8-20/h2-4,7-8,10-13H,5-6,9,14-19H2,1H3
InChIKeyAPXKTKOWSZBXIE-UHFFFAOYSA-N
MW430.57 g/mol
LogP2.78
Rot. Bonds8

About 1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-2-(3-phenylpropylsulfonyl)ethanone

1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-2-(3-phenylpropylsulfonyl)ethanone (PubChem CID 55917665) has the molecular formula C23H30N2O4S and a molecular weight of 430.57 g/mol. Its IUPAC name is 1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-2-(3-phenylpropylsulfonyl)ethanone.

Molecular Properties

Compound Name1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-2-(3-phenylpropylsulfonyl)ethanone
PubChem CID55917665
Molecular FormulaC23H30N2O4S
Molecular Weight430.57 g/mol
Exact Mass430.19
IUPAC Name1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-2-(3-phenylpropylsulfonyl)ethanone
SMILESCOc1ccc(N2CCCN(C(=O)CS(=O)(=O)CCCc3ccccc3)CC2)cc1
InChIInChI=1S/C23H30N2O4S/c1-29-22-12-10-21(11-13-22)24-14-6-15-25(17-16-24)23(26)19-30(27,28)18-5-9-20-7-3-2-4-8-20/h2-4,7-8,10-13H,5-6,9,14-19H2,1H3
InChIKeyAPXKTKOWSZBXIE-UHFFFAOYSA-N
XLogP2.78
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.57
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-3,3-diphenylpropan-1-one
CID 55919041
1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]propan-1-one
CID 58748767
2-benzhydryloxy-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]ethanone
CID 55918533
1-[4-(2-phenylethyl)piperazin-1-yl]-2-(3-phenylpropylsulfonyl)ethanone
CID 55687164
5-(4-methoxyphenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]pentan-1-one
CID 110297855
2-(3-phenylpropylsulfonyl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 55687956
1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(2-phenylethylamino)propan-1-one
CID 109024278
3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxo-N-(2-phenylethyl)propanamide
CID 108947958
2-(4-benzyl-1,4-diazepan-1-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 46514228
3-[4-(azepan-1-ylsulfonyl)phenyl]-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]propan-1-one
CID 55918908
3-[benzyl(methyl)amino]-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 109020605
2-(4-methoxyphenyl)-1-[4-(4-piperidin-1-ylphenyl)piperazin-1-yl]ethanone
CID 113078995

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-2-(3-phenylpropylsulfonyl)ethanone?
The IUPAC name of 1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-2-(3-phenylpropylsulfonyl)ethanone (CID 55917665) is 1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-2-(3-phenylpropylsulfonyl)ethanone.
What is the SMILES notation for 1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-2-(3-phenylpropylsulfonyl)ethanone?
The canonical SMILES for 1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-2-(3-phenylpropylsulfonyl)ethanone is COc1ccc(N2CCCN(C(=O)CS(=O)(=O)CCCc3ccccc3)CC2)cc1.
What is the InChIKey of 1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-2-(3-phenylpropylsulfonyl)ethanone?
The InChIKey is APXKTKOWSZBXIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O4S/c1-29-22-12-10-21(11-13-22)24-14-6-15-25(17-16-24)23(26)19-30(27,28)18-5-9-20-7-3-2-4-8-20/h2-4,7-8,10-13H,5-6,9,14-19H2,1H3.
What are the key properties of 1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-2-(3-phenylpropylsulfonyl)ethanone?
1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-2-(3-phenylpropylsulfonyl)ethanone has a molecular weight of 430.57 g/mol, XLogP of 2.78, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-2-(3-phenylpropylsulfonyl)ethanone is sourced from PubChem (CID 55917665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).