2-[6-benzyl-4-(4-chlorophenyl)sulfonyl-2,5-dioxo-1,4-diazepan-1-yl]-3,3-dimethylbutanoic acid

C24H27ClN2O6S — CID 66935369

IUPAC2-[6-benzyl-4-(4-chlorophenyl)sulfonyl-2,5-dioxo-1,4-diazepan-1-yl]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(C(=O)O)N1CC(Cc2ccccc2)C(=O)N(S(=O)(=O)c2ccc(Cl)cc2)CC1=O
InChIInChI=1S/C24H27ClN2O6S/c1-24(2,3)21(23(30)31)26-14-17(13-16-7-5-4-6-8-16)22(29)27(15-20(26)28)34(32,33)19-11-9-18(25)10-12-19/h4-12,17,21H,13-15H2,1-3H3,(H,30,31)
InChIKeyXQHSUHAKVIBDBJ-UHFFFAOYSA-N
MW507.01 g/mol
LogP3.06
Rot. Bonds6

About 2-[6-benzyl-4-(4-chlorophenyl)sulfonyl-2,5-dioxo-1,4-diazepan-1-yl]-3,3-dimethylbutanoic acid

2-[6-benzyl-4-(4-chlorophenyl)sulfonyl-2,5-dioxo-1,4-diazepan-1-yl]-3,3-dimethylbutanoic acid (PubChem CID 66935369) has the molecular formula C24H27ClN2O6S and a molecular weight of 507.01 g/mol. Its IUPAC name is 2-[6-benzyl-4-(4-chlorophenyl)sulfonyl-2,5-dioxo-1,4-diazepan-1-yl]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[6-benzyl-4-(4-chlorophenyl)sulfonyl-2,5-dioxo-1,4-diazepan-1-yl]-3,3-dimethylbutanoic acid
PubChem CID66935369
Molecular FormulaC24H27ClN2O6S
Molecular Weight507.01 g/mol
Exact Mass506.13
IUPAC Name2-[6-benzyl-4-(4-chlorophenyl)sulfonyl-2,5-dioxo-1,4-diazepan-1-yl]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(C(=O)O)N1CC(Cc2ccccc2)C(=O)N(S(=O)(=O)c2ccc(Cl)cc2)CC1=O
InChIInChI=1S/C24H27ClN2O6S/c1-24(2,3)21(23(30)31)26-14-17(13-16-7-5-4-6-8-16)22(29)27(15-20(26)28)34(32,33)19-11-9-18(25)10-12-19/h4-12,17,21H,13-15H2,1-3H3,(H,30,31)
InChIKeyXQHSUHAKVIBDBJ-UHFFFAOYSA-N
XLogP3.06
TPSA112.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.01
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[6-benzyl-4-(4-chlorophenyl)sulfonyl-2,5-dioxo-1,4-diazepan-1-yl]-3,3-dimethylbutanoic acid?
The IUPAC name of 2-[6-benzyl-4-(4-chlorophenyl)sulfonyl-2,5-dioxo-1,4-diazepan-1-yl]-3,3-dimethylbutanoic acid (CID 66935369) is 2-[6-benzyl-4-(4-chlorophenyl)sulfonyl-2,5-dioxo-1,4-diazepan-1-yl]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[6-benzyl-4-(4-chlorophenyl)sulfonyl-2,5-dioxo-1,4-diazepan-1-yl]-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-[6-benzyl-4-(4-chlorophenyl)sulfonyl-2,5-dioxo-1,4-diazepan-1-yl]-3,3-dimethylbutanoic acid is CC(C)(C)C(C(=O)O)N1CC(Cc2ccccc2)C(=O)N(S(=O)(=O)c2ccc(Cl)cc2)CC1=O.
What is the InChIKey of 2-[6-benzyl-4-(4-chlorophenyl)sulfonyl-2,5-dioxo-1,4-diazepan-1-yl]-3,3-dimethylbutanoic acid?
The InChIKey is XQHSUHAKVIBDBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN2O6S/c1-24(2,3)21(23(30)31)26-14-17(13-16-7-5-4-6-8-16)22(29)27(15-20(26)28)34(32,33)19-11-9-18(25)10-12-19/h4-12,17,21H,13-15H2,1-3H3,(H,30,31).
What are the key properties of 2-[6-benzyl-4-(4-chlorophenyl)sulfonyl-2,5-dioxo-1,4-diazepan-1-yl]-3,3-dimethylbutanoic acid?
2-[6-benzyl-4-(4-chlorophenyl)sulfonyl-2,5-dioxo-1,4-diazepan-1-yl]-3,3-dimethylbutanoic acid has a molecular weight of 507.01 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-benzyl-4-(4-chlorophenyl)sulfonyl-2,5-dioxo-1,4-diazepan-1-yl]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 66935369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).