2-[4-(4-methylphenyl)sulfonyl-7-oxo-1,4-diazepan-1-yl]ethyl N-(3-chlorophenyl)carbamate

C21H24ClN3O5S — CID 6096722

IUPAC2-[4-(4-methylphenyl)sulfonyl-7-oxo-1,4-diazepan-1-yl]ethyl N-(3-chlorophenyl)carbamate
SMILESCc1ccc(S(=O)(=O)N2CCC(=O)N(CCOC(=O)Nc3cccc(Cl)c3)CC2)cc1
InChIInChI=1S/C21H24ClN3O5S/c1-16-5-7-19(8-6-16)31(28,29)25-10-9-20(26)24(11-12-25)13-14-30-21(27)23-18-4-2-3-17(22)15-18/h2-8,15H,9-14H2,1H3,(H,23,27)
InChIKeyIPCOAKCZQBNKAB-UHFFFAOYSA-N
MW465.96 g/mol
LogP3.12
Rot. Bonds6

About 2-[4-(4-methylphenyl)sulfonyl-7-oxo-1,4-diazepan-1-yl]ethyl N-(3-chlorophenyl)carbamate

2-[4-(4-methylphenyl)sulfonyl-7-oxo-1,4-diazepan-1-yl]ethyl N-(3-chlorophenyl)carbamate (PubChem CID 6096722) has the molecular formula C21H24ClN3O5S and a molecular weight of 465.96 g/mol. Its IUPAC name is 2-[4-(4-methylphenyl)sulfonyl-7-oxo-1,4-diazepan-1-yl]ethyl N-(3-chlorophenyl)carbamate.

Molecular Properties

Compound Name2-[4-(4-methylphenyl)sulfonyl-7-oxo-1,4-diazepan-1-yl]ethyl N-(3-chlorophenyl)carbamate
PubChem CID6096722
Molecular FormulaC21H24ClN3O5S
Molecular Weight465.96 g/mol
Exact Mass465.11
IUPAC Name2-[4-(4-methylphenyl)sulfonyl-7-oxo-1,4-diazepan-1-yl]ethyl N-(3-chlorophenyl)carbamate
SMILESCc1ccc(S(=O)(=O)N2CCC(=O)N(CCOC(=O)Nc3cccc(Cl)c3)CC2)cc1
InChIInChI=1S/C21H24ClN3O5S/c1-16-5-7-19(8-6-16)31(28,29)25-10-9-20(26)24(11-12-25)13-14-30-21(27)23-18-4-2-3-17(22)15-18/h2-8,15H,9-14H2,1H3,(H,23,27)
InChIKeyIPCOAKCZQBNKAB-UHFFFAOYSA-N
XLogP3.12
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.96
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methylphenyl)sulfonyl-7-oxo-1,4-diazepan-1-yl]ethyl N-(3-chlorophenyl)carbamate?
The IUPAC name of 2-[4-(4-methylphenyl)sulfonyl-7-oxo-1,4-diazepan-1-yl]ethyl N-(3-chlorophenyl)carbamate (CID 6096722) is 2-[4-(4-methylphenyl)sulfonyl-7-oxo-1,4-diazepan-1-yl]ethyl N-(3-chlorophenyl)carbamate.
What is the SMILES notation for 2-[4-(4-methylphenyl)sulfonyl-7-oxo-1,4-diazepan-1-yl]ethyl N-(3-chlorophenyl)carbamate?
The canonical SMILES for 2-[4-(4-methylphenyl)sulfonyl-7-oxo-1,4-diazepan-1-yl]ethyl N-(3-chlorophenyl)carbamate is Cc1ccc(S(=O)(=O)N2CCC(=O)N(CCOC(=O)Nc3cccc(Cl)c3)CC2)cc1.
What is the InChIKey of 2-[4-(4-methylphenyl)sulfonyl-7-oxo-1,4-diazepan-1-yl]ethyl N-(3-chlorophenyl)carbamate?
The InChIKey is IPCOAKCZQBNKAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O5S/c1-16-5-7-19(8-6-16)31(28,29)25-10-9-20(26)24(11-12-25)13-14-30-21(27)23-18-4-2-3-17(22)15-18/h2-8,15H,9-14H2,1H3,(H,23,27).
What are the key properties of 2-[4-(4-methylphenyl)sulfonyl-7-oxo-1,4-diazepan-1-yl]ethyl N-(3-chlorophenyl)carbamate?
2-[4-(4-methylphenyl)sulfonyl-7-oxo-1,4-diazepan-1-yl]ethyl N-(3-chlorophenyl)carbamate has a molecular weight of 465.96 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methylphenyl)sulfonyl-7-oxo-1,4-diazepan-1-yl]ethyl N-(3-chlorophenyl)carbamate is sourced from PubChem (CID 6096722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).