6-[(5-chloro-2-methoxyphenyl)methyl]-4-(4-chlorophenyl)sulfonyl-1,4-diazepane-2,5-dione

C19H18Cl2N2O5S — CID 11626693

IUPAC6-[(5-chloro-2-methoxyphenyl)methyl]-4-(4-chlorophenyl)sulfonyl-1,4-diazepane-2,5-dione
SMILESCOc1ccc(Cl)cc1CC1CNC(=O)CN(S(=O)(=O)c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C19H18Cl2N2O5S/c1-28-17-7-4-15(21)9-12(17)8-13-10-22-18(24)11-23(19(13)25)29(26,27)16-5-2-14(20)3-6-16/h2-7,9,13H,8,10-11H2,1H3,(H,22,24)
InChIKeySOSJFTNPSZEBHV-UHFFFAOYSA-N
MW457.34 g/mol
LogP2.51
Rot. Bonds5

About 6-[(5-chloro-2-methoxyphenyl)methyl]-4-(4-chlorophenyl)sulfonyl-1,4-diazepane-2,5-dione

6-[(5-chloro-2-methoxyphenyl)methyl]-4-(4-chlorophenyl)sulfonyl-1,4-diazepane-2,5-dione (PubChem CID 11626693) has the molecular formula C19H18Cl2N2O5S and a molecular weight of 457.34 g/mol. Its IUPAC name is 6-[(5-chloro-2-methoxyphenyl)methyl]-4-(4-chlorophenyl)sulfonyl-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name6-[(5-chloro-2-methoxyphenyl)methyl]-4-(4-chlorophenyl)sulfonyl-1,4-diazepane-2,5-dione
PubChem CID11626693
Molecular FormulaC19H18Cl2N2O5S
Molecular Weight457.34 g/mol
Exact Mass456.03
IUPAC Name6-[(5-chloro-2-methoxyphenyl)methyl]-4-(4-chlorophenyl)sulfonyl-1,4-diazepane-2,5-dione
SMILESCOc1ccc(Cl)cc1CC1CNC(=O)CN(S(=O)(=O)c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C19H18Cl2N2O5S/c1-28-17-7-4-15(21)9-12(17)8-13-10-22-18(24)11-23(19(13)25)29(26,27)16-5-2-14(20)3-6-16/h2-7,9,13H,8,10-11H2,1H3,(H,22,24)
InChIKeySOSJFTNPSZEBHV-UHFFFAOYSA-N
XLogP2.51
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.34
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[(5-chloro-2-methoxyphenyl)methyl]-4-(4-chlorophenyl)sulfonyl-1,4-diazepane-2,5-dione?
The IUPAC name of 6-[(5-chloro-2-methoxyphenyl)methyl]-4-(4-chlorophenyl)sulfonyl-1,4-diazepane-2,5-dione (CID 11626693) is 6-[(5-chloro-2-methoxyphenyl)methyl]-4-(4-chlorophenyl)sulfonyl-1,4-diazepane-2,5-dione.
What is the SMILES notation for 6-[(5-chloro-2-methoxyphenyl)methyl]-4-(4-chlorophenyl)sulfonyl-1,4-diazepane-2,5-dione?
The canonical SMILES for 6-[(5-chloro-2-methoxyphenyl)methyl]-4-(4-chlorophenyl)sulfonyl-1,4-diazepane-2,5-dione is COc1ccc(Cl)cc1CC1CNC(=O)CN(S(=O)(=O)c2ccc(Cl)cc2)C1=O.
What is the InChIKey of 6-[(5-chloro-2-methoxyphenyl)methyl]-4-(4-chlorophenyl)sulfonyl-1,4-diazepane-2,5-dione?
The InChIKey is SOSJFTNPSZEBHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2N2O5S/c1-28-17-7-4-15(21)9-12(17)8-13-10-22-18(24)11-23(19(13)25)29(26,27)16-5-2-14(20)3-6-16/h2-7,9,13H,8,10-11H2,1H3,(H,22,24).
What are the key properties of 6-[(5-chloro-2-methoxyphenyl)methyl]-4-(4-chlorophenyl)sulfonyl-1,4-diazepane-2,5-dione?
6-[(5-chloro-2-methoxyphenyl)methyl]-4-(4-chlorophenyl)sulfonyl-1,4-diazepane-2,5-dione has a molecular weight of 457.34 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-chloro-2-methoxyphenyl)methyl]-4-(4-chlorophenyl)sulfonyl-1,4-diazepane-2,5-dione is sourced from PubChem (CID 11626693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).