6-[(5-chloro-2-methoxyphenyl)methyl]-4-[4-(1H-pyrazol-5-yl)phenyl]sulfonyl-1,4-diazepane-2,5-dione;hydrochloride

C22H22Cl2N4O5S — CID 66935524

IUPAC6-[(5-chloro-2-methoxyphenyl)methyl]-4-[4-(1H-pyrazol-5-yl)phenyl]sulfonyl-1,4-diazepane-2,5-dione;hydrochloride
SMILESCOc1ccc(Cl)cc1CC1CNC(=O)CN(S(=O)(=O)c2ccc(-c3ccn[nH]3)cc2)C1=O.Cl
InChIInChI=1S/C22H21ClN4O5S.ClH/c1-32-20-7-4-17(23)11-15(20)10-16-12-24-21(28)13-27(22(16)29)33(30,31)18-5-2-14(3-6-18)19-8-9-25-26-19;/h2-9,11,16H,10,12-13H2,1H3,(H,24,28)(H,25,26);1H
InChIKeyMRMKZCLGSHACJI-UHFFFAOYSA-N
MW525.41 g/mol
LogP2.67
Rot. Bonds6

About 6-[(5-chloro-2-methoxyphenyl)methyl]-4-[4-(1H-pyrazol-5-yl)phenyl]sulfonyl-1,4-diazepane-2,5-dione;hydrochloride

6-[(5-chloro-2-methoxyphenyl)methyl]-4-[4-(1H-pyrazol-5-yl)phenyl]sulfonyl-1,4-diazepane-2,5-dione;hydrochloride (PubChem CID 66935524) has the molecular formula C22H22Cl2N4O5S and a molecular weight of 525.41 g/mol. Its IUPAC name is 6-[(5-chloro-2-methoxyphenyl)methyl]-4-[4-(1H-pyrazol-5-yl)phenyl]sulfonyl-1,4-diazepane-2,5-dione;hydrochloride.

Molecular Properties

Compound Name6-[(5-chloro-2-methoxyphenyl)methyl]-4-[4-(1H-pyrazol-5-yl)phenyl]sulfonyl-1,4-diazepane-2,5-dione;hydrochloride
PubChem CID66935524
Molecular FormulaC22H22Cl2N4O5S
Molecular Weight525.41 g/mol
Exact Mass524.07
IUPAC Name6-[(5-chloro-2-methoxyphenyl)methyl]-4-[4-(1H-pyrazol-5-yl)phenyl]sulfonyl-1,4-diazepane-2,5-dione;hydrochloride
SMILESCOc1ccc(Cl)cc1CC1CNC(=O)CN(S(=O)(=O)c2ccc(-c3ccn[nH]3)cc2)C1=O.Cl
InChIInChI=1S/C22H21ClN4O5S.ClH/c1-32-20-7-4-17(23)11-15(20)10-16-12-24-21(28)13-27(22(16)29)33(30,31)18-5-2-14(3-6-18)19-8-9-25-26-19;/h2-9,11,16H,10,12-13H2,1H3,(H,24,28)(H,25,26);1H
InChIKeyMRMKZCLGSHACJI-UHFFFAOYSA-N
XLogP2.67
TPSA121.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.41
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-amino-3-(piperazine-1-carbonyl)phenyl]sulfonyl-6-[(5-chloro-2-methoxyphenyl)methyl]-1,4-diazepane-2,5-dione
CID 67969005
1-(3-amino-4-chlorophenyl)sulfonyl-3-[(5-chloro-2-methoxyphenyl)methyl]azepane-2,6-dione
CID 58339278
2-chloro-5-[3-[(5-chloro-2-methoxyphenyl)methyl]-2,6-dioxoazepan-1-yl]sulfonylbenzoic acid
CID 58339387
6-benzyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane-2,5-dione
CID 143236604
3-[(5-fluoro-2-methoxyphenyl)methyl]-1-(4-methylphenyl)sulfonylazepane-2,6-dione
CID 58339425
6-[(5-chloro-2-methoxyphenyl)methyl]-4-[2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]acetyl]-1,4-diazepane-2,5-dione
CID 149224313
3-[[6-[(5-chloro-2-methoxyphenyl)methyl]-3,7-dioxo-1,4-diazepane-1-carbonyl]amino]-2-phenylpropanoic acid
CID 66935209
6-[(5-chloro-2-methoxyphenyl)methyl]-4-[2-[(2-methyl-1-phenylpropyl)amino]acetyl]-1,4-diazepane-2,5-dione
CID 163516771
2-[4-chloro-2-[[1-(4-chlorophenyl)sulfonyl-2,6-dioxoazepan-3-yl]methyl]phenoxy]acetic acid
CID 58339399
1-(4-chlorophenyl)sulfonyl-3-[[2-(methoxymethoxy)-5-methylphenyl]methyl]azepane-2,6-dione
CID 58339367
3-[(5-chloro-2-methoxyphenyl)methyl]piperidin-4-one
CID 82298629
5-[1-[[6-[(5-chloro-2-methoxyphenyl)methyl]-3,7-dioxo-1,4-diazepane-1-carbonyl]amino]propyl]-2-methoxybenzoic acid
CID 66935253

Frequently Asked Questions

What is the IUPAC name of 6-[(5-chloro-2-methoxyphenyl)methyl]-4-[4-(1H-pyrazol-5-yl)phenyl]sulfonyl-1,4-diazepane-2,5-dione;hydrochloride?
The IUPAC name of 6-[(5-chloro-2-methoxyphenyl)methyl]-4-[4-(1H-pyrazol-5-yl)phenyl]sulfonyl-1,4-diazepane-2,5-dione;hydrochloride (CID 66935524) is 6-[(5-chloro-2-methoxyphenyl)methyl]-4-[4-(1H-pyrazol-5-yl)phenyl]sulfonyl-1,4-diazepane-2,5-dione;hydrochloride.
What is the SMILES notation for 6-[(5-chloro-2-methoxyphenyl)methyl]-4-[4-(1H-pyrazol-5-yl)phenyl]sulfonyl-1,4-diazepane-2,5-dione;hydrochloride?
The canonical SMILES for 6-[(5-chloro-2-methoxyphenyl)methyl]-4-[4-(1H-pyrazol-5-yl)phenyl]sulfonyl-1,4-diazepane-2,5-dione;hydrochloride is COc1ccc(Cl)cc1CC1CNC(=O)CN(S(=O)(=O)c2ccc(-c3ccn[nH]3)cc2)C1=O.Cl.
What is the InChIKey of 6-[(5-chloro-2-methoxyphenyl)methyl]-4-[4-(1H-pyrazol-5-yl)phenyl]sulfonyl-1,4-diazepane-2,5-dione;hydrochloride?
The InChIKey is MRMKZCLGSHACJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O5S.ClH/c1-32-20-7-4-17(23)11-15(20)10-16-12-24-21(28)13-27(22(16)29)33(30,31)18-5-2-14(3-6-18)19-8-9-25-26-19;/h2-9,11,16H,10,12-13H2,1H3,(H,24,28)(H,25,26);1H.
What are the key properties of 6-[(5-chloro-2-methoxyphenyl)methyl]-4-[4-(1H-pyrazol-5-yl)phenyl]sulfonyl-1,4-diazepane-2,5-dione;hydrochloride?
6-[(5-chloro-2-methoxyphenyl)methyl]-4-[4-(1H-pyrazol-5-yl)phenyl]sulfonyl-1,4-diazepane-2,5-dione;hydrochloride has a molecular weight of 525.41 g/mol, XLogP of 2.67, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-chloro-2-methoxyphenyl)methyl]-4-[4-(1H-pyrazol-5-yl)phenyl]sulfonyl-1,4-diazepane-2,5-dione;hydrochloride is sourced from PubChem (CID 66935524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).