4-[4-amino-3-(piperazine-1-carbonyl)phenyl]sulfonyl-6-[(5-chloro-2-methoxyphenyl)methyl]-1,4-diazepane-2,5-dione

C24H28ClN5O6S — CID 67969005

IUPAC4-[4-amino-3-(piperazine-1-carbonyl)phenyl]sulfonyl-6-[(5-chloro-2-methoxyphenyl)methyl]-1,4-diazepane-2,5-dione
SMILESCOc1ccc(Cl)cc1CC1CNC(=O)CN(S(=O)(=O)c2ccc(N)c(C(=O)N3CCNCC3)c2)C1=O
InChIInChI=1S/C24H28ClN5O6S/c1-36-21-5-2-17(25)11-15(21)10-16-13-28-22(31)14-30(23(16)32)37(34,35)18-3-4-20(26)19(12-18)24(33)29-8-6-27-7-9-29/h2-5,11-12,16,27H,6-10,13-14,26H2,1H3,(H,28,31)
InChIKeyWGAPLMVVMHPTIU-UHFFFAOYSA-N
MW550.04 g/mol
LogP0.48
Rot. Bonds6

About 4-[4-amino-3-(piperazine-1-carbonyl)phenyl]sulfonyl-6-[(5-chloro-2-methoxyphenyl)methyl]-1,4-diazepane-2,5-dione

4-[4-amino-3-(piperazine-1-carbonyl)phenyl]sulfonyl-6-[(5-chloro-2-methoxyphenyl)methyl]-1,4-diazepane-2,5-dione (PubChem CID 67969005) has the molecular formula C24H28ClN5O6S and a molecular weight of 550.04 g/mol. Its IUPAC name is 4-[4-amino-3-(piperazine-1-carbonyl)phenyl]sulfonyl-6-[(5-chloro-2-methoxyphenyl)methyl]-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name4-[4-amino-3-(piperazine-1-carbonyl)phenyl]sulfonyl-6-[(5-chloro-2-methoxyphenyl)methyl]-1,4-diazepane-2,5-dione
PubChem CID67969005
Molecular FormulaC24H28ClN5O6S
Molecular Weight550.04 g/mol
Exact Mass549.14
IUPAC Name4-[4-amino-3-(piperazine-1-carbonyl)phenyl]sulfonyl-6-[(5-chloro-2-methoxyphenyl)methyl]-1,4-diazepane-2,5-dione
SMILESCOc1ccc(Cl)cc1CC1CNC(=O)CN(S(=O)(=O)c2ccc(N)c(C(=O)N3CCNCC3)c2)C1=O
InChIInChI=1S/C24H28ClN5O6S/c1-36-21-5-2-17(25)11-15(21)10-16-13-28-22(31)14-30(23(16)32)37(34,35)18-3-4-20(26)19(12-18)24(33)29-8-6-27-7-9-29/h2-5,11-12,16,27H,6-10,13-14,26H2,1H3,(H,28,31)
InChIKeyWGAPLMVVMHPTIU-UHFFFAOYSA-N
XLogP0.48
TPSA151.14 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.04
LogP ≤ 50.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

6-[(5-chloro-2-methoxyphenyl)methyl]-4-[4-(1H-pyrazol-5-yl)phenyl]sulfonyl-1,4-diazepane-2,5-dione;hydrochloride
CID 66935524
2-chloro-5-[3-[(5-chloro-2-methoxyphenyl)methyl]-2,6-dioxoazepan-1-yl]sulfonylbenzoic acid
CID 58339387
1-(3-amino-4-chlorophenyl)sulfonyl-3-[(5-chloro-2-methoxyphenyl)methyl]azepane-2,6-dione
CID 58339278
6-[(5-chloro-2-methoxyphenyl)methyl]-4-[4-chloro-3-(morpholine-4-carbonyl)phenyl]sulfanyl-1,4-diazepane-2,5-dione;propan-2-ylphosphane
CID 143586677
2-amino-4-[(3S)-1-[6-[(5-chloro-2-methoxyphenyl)methyl]-3,7-dioxo-1,4-diazepan-1-yl]-1-oxopentan-3-yl]benzoic acid
CID 58339170
2-chloro-5-[[6-[(5-chloro-2-methoxyphenyl)methylidene]-3,7-dioxo-1,4-diazepan-1-yl]sulfonyl]benzoic acid
CID 66935562
5-[1-[[6-[(5-chloro-2-methoxyphenyl)methyl]-3,7-dioxo-1,4-diazepane-1-carbonyl]amino]propyl]-2-methoxybenzoic acid
CID 66935253
4-[(3S)-1-[(6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-3,7-dioxo-1,4-diazepan-1-yl]-1-oxopentan-3-yl]-2-fluorobenzoic acid
CID 58339391
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
3-[(5-chloro-2-methoxyphenyl)methyl]piperidin-4-one
CID 82298629

Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-3-(piperazine-1-carbonyl)phenyl]sulfonyl-6-[(5-chloro-2-methoxyphenyl)methyl]-1,4-diazepane-2,5-dione?
The IUPAC name of 4-[4-amino-3-(piperazine-1-carbonyl)phenyl]sulfonyl-6-[(5-chloro-2-methoxyphenyl)methyl]-1,4-diazepane-2,5-dione (CID 67969005) is 4-[4-amino-3-(piperazine-1-carbonyl)phenyl]sulfonyl-6-[(5-chloro-2-methoxyphenyl)methyl]-1,4-diazepane-2,5-dione.
What is the SMILES notation for 4-[4-amino-3-(piperazine-1-carbonyl)phenyl]sulfonyl-6-[(5-chloro-2-methoxyphenyl)methyl]-1,4-diazepane-2,5-dione?
The canonical SMILES for 4-[4-amino-3-(piperazine-1-carbonyl)phenyl]sulfonyl-6-[(5-chloro-2-methoxyphenyl)methyl]-1,4-diazepane-2,5-dione is COc1ccc(Cl)cc1CC1CNC(=O)CN(S(=O)(=O)c2ccc(N)c(C(=O)N3CCNCC3)c2)C1=O.
What is the InChIKey of 4-[4-amino-3-(piperazine-1-carbonyl)phenyl]sulfonyl-6-[(5-chloro-2-methoxyphenyl)methyl]-1,4-diazepane-2,5-dione?
The InChIKey is WGAPLMVVMHPTIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN5O6S/c1-36-21-5-2-17(25)11-15(21)10-16-13-28-22(31)14-30(23(16)32)37(34,35)18-3-4-20(26)19(12-18)24(33)29-8-6-27-7-9-29/h2-5,11-12,16,27H,6-10,13-14,26H2,1H3,(H,28,31).
What are the key properties of 4-[4-amino-3-(piperazine-1-carbonyl)phenyl]sulfonyl-6-[(5-chloro-2-methoxyphenyl)methyl]-1,4-diazepane-2,5-dione?
4-[4-amino-3-(piperazine-1-carbonyl)phenyl]sulfonyl-6-[(5-chloro-2-methoxyphenyl)methyl]-1,4-diazepane-2,5-dione has a molecular weight of 550.04 g/mol, XLogP of 0.48, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-3-(piperazine-1-carbonyl)phenyl]sulfonyl-6-[(5-chloro-2-methoxyphenyl)methyl]-1,4-diazepane-2,5-dione is sourced from PubChem (CID 67969005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).