1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-3-(4-methylphenyl)sulfonylpropan-1-one

C22H27ClN2O3S — CID 55929412

IUPAC1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-3-(4-methylphenyl)sulfonylpropan-1-one
SMILESCc1ccc(S(=O)(=O)CCC(=O)N2CCCN(Cc3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C22H27ClN2O3S/c1-18-3-9-21(10-4-18)29(27,28)16-11-22(26)25-13-2-12-24(14-15-25)17-19-5-7-20(23)8-6-19/h3-10H,2,11-17H2,1H3
InChIKeyIIIPGOJMABTRCK-UHFFFAOYSA-N
MW434.99 g/mol
LogP3.55
Rot. Bonds6

About 1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-3-(4-methylphenyl)sulfonylpropan-1-one

1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-3-(4-methylphenyl)sulfonylpropan-1-one (PubChem CID 55929412) has the molecular formula C22H27ClN2O3S and a molecular weight of 434.99 g/mol. Its IUPAC name is 1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-3-(4-methylphenyl)sulfonylpropan-1-one.

Molecular Properties

Compound Name1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-3-(4-methylphenyl)sulfonylpropan-1-one
PubChem CID55929412
Molecular FormulaC22H27ClN2O3S
Molecular Weight434.99 g/mol
Exact Mass434.14
IUPAC Name1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-3-(4-methylphenyl)sulfonylpropan-1-one
SMILESCc1ccc(S(=O)(=O)CCC(=O)N2CCCN(Cc3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C22H27ClN2O3S/c1-18-3-9-21(10-4-18)29(27,28)16-11-22(26)25-13-2-12-24(14-15-25)17-19-5-7-20(23)8-6-19/h3-10H,2,11-17H2,1H3
InChIKeyIIIPGOJMABTRCK-UHFFFAOYSA-N
XLogP3.55
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.99
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-chlorophenyl)sulfonyl-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propan-1-one
CID 9106081
1-[4-(4-chlorophenyl)piperazin-1-yl]-3-(4-methylphenyl)sulfonylpropan-1-one
CID 4280734
2-amino-1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]ethanone;dihydrochloride
CID 119838988
3-(4-methylphenyl)sulfonyl-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 2265194
3-(4-chlorophenoxy)-1-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]propan-1-one
CID 55712977
1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-3-(2,3-dihydro-1H-inden-5-ylsulfonyl)propan-1-one
CID 112836004
2-chloro-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 19297280
4-[(4-chlorophenyl)methyl]-N-(4-sulfamoylphenyl)-1,4-diazepane-1-carboxamide
CID 24650997
2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]ethanone
CID 110921397
1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylethanone
CID 55685393
1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(4-methylphenyl)sulfonylpropan-1-one
CID 4101950
1-[3-(4-methylphenyl)sulfonylpropanoyl]piperidine-3-carboxamide
CID 78784819

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-3-(4-methylphenyl)sulfonylpropan-1-one?
The IUPAC name of 1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-3-(4-methylphenyl)sulfonylpropan-1-one (CID 55929412) is 1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-3-(4-methylphenyl)sulfonylpropan-1-one.
What is the SMILES notation for 1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-3-(4-methylphenyl)sulfonylpropan-1-one?
The canonical SMILES for 1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-3-(4-methylphenyl)sulfonylpropan-1-one is Cc1ccc(S(=O)(=O)CCC(=O)N2CCCN(Cc3ccc(Cl)cc3)CC2)cc1.
What is the InChIKey of 1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-3-(4-methylphenyl)sulfonylpropan-1-one?
The InChIKey is IIIPGOJMABTRCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN2O3S/c1-18-3-9-21(10-4-18)29(27,28)16-11-22(26)25-13-2-12-24(14-15-25)17-19-5-7-20(23)8-6-19/h3-10H,2,11-17H2,1H3.
What are the key properties of 1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-3-(4-methylphenyl)sulfonylpropan-1-one?
1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-3-(4-methylphenyl)sulfonylpropan-1-one has a molecular weight of 434.99 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-3-(4-methylphenyl)sulfonylpropan-1-one is sourced from PubChem (CID 55929412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).