3-[4-[3-(4-methoxyphenyl)propanoyl]-1,4-diazepan-1-yl]-N,N-dimethylpropane-1-sulfonamide

C20H33N3O4S — CID 56521181

IUPAC3-[4-[3-(4-methoxyphenyl)propanoyl]-1,4-diazepan-1-yl]-N,N-dimethylpropane-1-sulfonamide
SMILESCOc1ccc(CCC(=O)N2CCCN(CCCS(=O)(=O)N(C)C)CC2)cc1
InChIInChI=1S/C20H33N3O4S/c1-21(2)28(25,26)17-5-13-22-12-4-14-23(16-15-22)20(24)11-8-18-6-9-19(27-3)10-7-18/h6-7,9-10H,4-5,8,11-17H2,1-3H3
InChIKeyDNOOQCHBZCFMMG-UHFFFAOYSA-N
MW411.57 g/mol
LogP1.44
Rot. Bonds9

About 3-[4-[3-(4-methoxyphenyl)propanoyl]-1,4-diazepan-1-yl]-N,N-dimethylpropane-1-sulfonamide

3-[4-[3-(4-methoxyphenyl)propanoyl]-1,4-diazepan-1-yl]-N,N-dimethylpropane-1-sulfonamide (PubChem CID 56521181) has the molecular formula C20H33N3O4S and a molecular weight of 411.57 g/mol. Its IUPAC name is 3-[4-[3-(4-methoxyphenyl)propanoyl]-1,4-diazepan-1-yl]-N,N-dimethylpropane-1-sulfonamide.

Molecular Properties

Compound Name3-[4-[3-(4-methoxyphenyl)propanoyl]-1,4-diazepan-1-yl]-N,N-dimethylpropane-1-sulfonamide
PubChem CID56521181
Molecular FormulaC20H33N3O4S
Molecular Weight411.57 g/mol
Exact Mass411.22
IUPAC Name3-[4-[3-(4-methoxyphenyl)propanoyl]-1,4-diazepan-1-yl]-N,N-dimethylpropane-1-sulfonamide
SMILESCOc1ccc(CCC(=O)N2CCCN(CCCS(=O)(=O)N(C)C)CC2)cc1
InChIInChI=1S/C20H33N3O4S/c1-21(2)28(25,26)17-5-13-22-12-4-14-23(16-15-22)20(24)11-8-18-6-9-19(27-3)10-7-18/h6-7,9-10H,4-5,8,11-17H2,1-3H3
InChIKeyDNOOQCHBZCFMMG-UHFFFAOYSA-N
XLogP1.44
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.57
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[4-[3-(4-methoxyphenyl)propanoyl]-1,4-diazepan-1-yl]-N,N-dimethylpropane-1-sulfonamide with MolForge

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Related Compounds

ethyl 4-[3-(4-methoxyphenyl)propanoyl]-1,4-diazepane-1-carboxylate
CID 110799154
2-[4-[3-(4-methoxyphenyl)propanoyl]piperazin-1-yl]acetic acid
CID 119134967
1-[4-[3-(4-methoxyphenyl)propanoyl]piperazin-1-yl]butan-1-one
CID 110365914
3-(4-methoxyphenyl)-N-[3-[4-[3-[3-(4-methoxyphenyl)propanoylamino]propyl]piperazin-1-yl]propyl]propanamide
CID 4085805
4-[3-(4-methoxyphenyl)propyl]-N,N-dimethylpiperazine-1-carboxamide
CID 110358322
3-(4-fluorophenyl)-1-[4-[2-(4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]propan-1-one
CID 110611368
1-[4-(3-aminopropanoyl)piperazin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 119306765
3-[3-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]-N,N-dimethylpropane-1-sulfonamide
CID 166615472
3-(4-methoxyphenyl)-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]propan-1-one
CID 25236883
3-(4-methoxyphenyl)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 4822535
1-[4-[2-(4-aminophenyl)acetyl]-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one;hydrochloride
CID 119762590
13-(4-methoxyphenyl)-1-pyrrolidin-1-yltridecan-1-one
CID 11793763

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(4-methoxyphenyl)propanoyl]-1,4-diazepan-1-yl]-N,N-dimethylpropane-1-sulfonamide?
The IUPAC name of 3-[4-[3-(4-methoxyphenyl)propanoyl]-1,4-diazepan-1-yl]-N,N-dimethylpropane-1-sulfonamide (CID 56521181) is 3-[4-[3-(4-methoxyphenyl)propanoyl]-1,4-diazepan-1-yl]-N,N-dimethylpropane-1-sulfonamide.
What is the SMILES notation for 3-[4-[3-(4-methoxyphenyl)propanoyl]-1,4-diazepan-1-yl]-N,N-dimethylpropane-1-sulfonamide?
The canonical SMILES for 3-[4-[3-(4-methoxyphenyl)propanoyl]-1,4-diazepan-1-yl]-N,N-dimethylpropane-1-sulfonamide is COc1ccc(CCC(=O)N2CCCN(CCCS(=O)(=O)N(C)C)CC2)cc1.
What is the InChIKey of 3-[4-[3-(4-methoxyphenyl)propanoyl]-1,4-diazepan-1-yl]-N,N-dimethylpropane-1-sulfonamide?
The InChIKey is DNOOQCHBZCFMMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O4S/c1-21(2)28(25,26)17-5-13-22-12-4-14-23(16-15-22)20(24)11-8-18-6-9-19(27-3)10-7-18/h6-7,9-10H,4-5,8,11-17H2,1-3H3.
What are the key properties of 3-[4-[3-(4-methoxyphenyl)propanoyl]-1,4-diazepan-1-yl]-N,N-dimethylpropane-1-sulfonamide?
3-[4-[3-(4-methoxyphenyl)propanoyl]-1,4-diazepan-1-yl]-N,N-dimethylpropane-1-sulfonamide has a molecular weight of 411.57 g/mol, XLogP of 1.44, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(4-methoxyphenyl)propanoyl]-1,4-diazepan-1-yl]-N,N-dimethylpropane-1-sulfonamide is sourced from PubChem (CID 56521181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).