2-(4-chlorophenoxy)-2-methyl-1-[4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepan-1-yl]propan-1-one

C23H29ClN2O4S — CID 23968913

IUPAC2-(4-chlorophenoxy)-2-methyl-1-[4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepan-1-yl]propan-1-one
SMILESCC(C)(Oc1ccc(Cl)cc1)C(=O)N1CCCN(Cc2ccc(S(C)(=O)=O)cc2)CC1
InChIInChI=1S/C23H29ClN2O4S/c1-23(2,30-20-9-7-19(24)8-10-20)22(27)26-14-4-13-25(15-16-26)17-18-5-11-21(12-6-18)31(3,28)29/h5-12H,4,13-17H2,1-3H3
InChIKeyCMCARNAPZONIOC-UHFFFAOYSA-N
MW465.02 g/mol
LogP3.64
Rot. Bonds6

About 2-(4-chlorophenoxy)-2-methyl-1-[4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepan-1-yl]propan-1-one

2-(4-chlorophenoxy)-2-methyl-1-[4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepan-1-yl]propan-1-one (PubChem CID 23968913) has the molecular formula C23H29ClN2O4S and a molecular weight of 465.02 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-2-methyl-1-[4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-2-methyl-1-[4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepan-1-yl]propan-1-one
PubChem CID23968913
Molecular FormulaC23H29ClN2O4S
Molecular Weight465.02 g/mol
Exact Mass464.15
IUPAC Name2-(4-chlorophenoxy)-2-methyl-1-[4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepan-1-yl]propan-1-one
SMILESCC(C)(Oc1ccc(Cl)cc1)C(=O)N1CCCN(Cc2ccc(S(C)(=O)=O)cc2)CC1
InChIInChI=1S/C23H29ClN2O4S/c1-23(2,30-20-9-7-19(24)8-10-20)22(27)26-14-4-13-25(15-16-26)17-18-5-11-21(12-6-18)31(3,28)29/h5-12H,4,13-17H2,1-3H3
InChIKeyCMCARNAPZONIOC-UHFFFAOYSA-N
XLogP3.64
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.02
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-chlorophenoxy)-2-methyl-1-[4-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepan-1-yl]propan-1-one
CID 23741163
2-(4-chlorophenoxy)-2-methyl-1-[4-[(3,5,6-trimethylpyrazin-2-yl)methyl]piperazin-1-yl]propan-1-one
CID 44582736
[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone
CID 51292547
1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-3-(4-methylphenyl)sulfonylpropan-1-one
CID 55929412
2-(4-chlorophenoxy)-1-(1,5-dioxa-9-azaspiro[5.5]undecan-9-yl)-2-methylpropan-1-one
CID 71785134
methyl 2-[[4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepan-1-yl]methyl]benzoate
CID 23906547
4-[4-[2-(4-chlorophenoxy)-2-methylpropanoyl]-1,4-diazepan-1-yl]benzonitrile
CID 55720426
N-tert-butyl-3-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]-4-methylbenzenesulfonamide
CID 55474602
4-[(4-chlorophenyl)methyl]-N-(4-sulfamoylphenyl)-1,4-diazepane-1-carboxamide
CID 24650997
3-(4-chlorophenoxy)-1-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]propan-1-one
CID 55712977
dimethyl 2-[[4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepane-1-carbothioyl]amino]butanedioate
CID 74227744
2-amino-1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]ethanone;dihydrochloride
CID 119838988

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-2-methyl-1-[4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of 2-(4-chlorophenoxy)-2-methyl-1-[4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepan-1-yl]propan-1-one (CID 23968913) is 2-(4-chlorophenoxy)-2-methyl-1-[4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for 2-(4-chlorophenoxy)-2-methyl-1-[4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for 2-(4-chlorophenoxy)-2-methyl-1-[4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepan-1-yl]propan-1-one is CC(C)(Oc1ccc(Cl)cc1)C(=O)N1CCCN(Cc2ccc(S(C)(=O)=O)cc2)CC1.
What is the InChIKey of 2-(4-chlorophenoxy)-2-methyl-1-[4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is CMCARNAPZONIOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN2O4S/c1-23(2,30-20-9-7-19(24)8-10-20)22(27)26-14-4-13-25(15-16-26)17-18-5-11-21(12-6-18)31(3,28)29/h5-12H,4,13-17H2,1-3H3.
What are the key properties of 2-(4-chlorophenoxy)-2-methyl-1-[4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepan-1-yl]propan-1-one?
2-(4-chlorophenoxy)-2-methyl-1-[4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 465.02 g/mol, XLogP of 3.64, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-2-methyl-1-[4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 23968913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).