methyl 4-[[4-(4-chlorophenyl)sulfonyl-3-(oxolan-2-ylmethylcarbamoyl)piperazine-1-carbonyl]amino]benzoate

C25H29ClN4O7S — CID 134085186

IUPACmethyl 4-[[4-(4-chlorophenyl)sulfonyl-3-(oxolan-2-ylmethylcarbamoyl)piperazine-1-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)C(C(=O)NCC3CCCO3)C2)cc1
InChIInChI=1S/C25H29ClN4O7S/c1-36-24(32)17-4-8-19(9-5-17)28-25(33)29-12-13-30(38(34,35)21-10-6-18(26)7-11-21)22(16-29)23(31)27-15-20-3-2-14-37-20/h4-11,20,22H,2-3,12-16H2,1H3,(H,27,31)(H,28,33)
InChIKeyOJIADWNJQOSBPU-UHFFFAOYSA-N
MW565.05 g/mol
LogP2.33
Rot. Bonds7

About methyl 4-[[4-(4-chlorophenyl)sulfonyl-3-(oxolan-2-ylmethylcarbamoyl)piperazine-1-carbonyl]amino]benzoate

methyl 4-[[4-(4-chlorophenyl)sulfonyl-3-(oxolan-2-ylmethylcarbamoyl)piperazine-1-carbonyl]amino]benzoate (PubChem CID 134085186) has the molecular formula C25H29ClN4O7S and a molecular weight of 565.05 g/mol. Its IUPAC name is methyl 4-[[4-(4-chlorophenyl)sulfonyl-3-(oxolan-2-ylmethylcarbamoyl)piperazine-1-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-(4-chlorophenyl)sulfonyl-3-(oxolan-2-ylmethylcarbamoyl)piperazine-1-carbonyl]amino]benzoate
PubChem CID134085186
Molecular FormulaC25H29ClN4O7S
Molecular Weight565.05 g/mol
Exact Mass564.14
IUPAC Namemethyl 4-[[4-(4-chlorophenyl)sulfonyl-3-(oxolan-2-ylmethylcarbamoyl)piperazine-1-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)C(C(=O)NCC3CCCO3)C2)cc1
InChIInChI=1S/C25H29ClN4O7S/c1-36-24(32)17-4-8-19(9-5-17)28-25(33)29-12-13-30(38(34,35)21-10-6-18(26)7-11-21)22(16-29)23(31)27-15-20-3-2-14-37-20/h4-11,20,22H,2-3,12-16H2,1H3,(H,27,31)(H,28,33)
InChIKeyOJIADWNJQOSBPU-UHFFFAOYSA-N
XLogP2.33
TPSA134.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.05
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 4-[[4-(4-chlorophenyl)sulfonyl-3-(oxolan-2-ylmethylcarbamoyl)piperazine-1-carbonyl]amino]benzoate with MolForge

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Related Compounds

1-N-(4-methylphenyl)-3-N-(oxolan-2-ylmethyl)-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1,3-dicarboxamide
CID 134085134
methyl 4-[[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-3-(oxolan-2-ylmethylcarbamoyl)piperazine-1-carbonyl]amino]benzoate
CID 134085153
methyl 4-[[4-(4-chlorophenyl)sulfonyl-3-[(3-methoxyphenyl)methylcarbamoyl]piperazine-1-carbonyl]amino]benzoate
CID 134085101
methyl N-[4-[(3R)-3-[[(2S)-oxolan-2-yl]methylcarbamoyl]piperidin-1-yl]sulfonylphenyl]carbamate
CID 6551868
methyl 4-[[4-(4-fluorophenyl)sulfonyl-3-[(3-methoxyphenyl)methylcarbamoyl]piperazine-1-carbonyl]amino]benzoate
CID 134085045
1-N-(4-fluorophenyl)-4-(4-methoxybenzoyl)-3-N-(oxolan-2-ylmethyl)piperazine-1,3-dicarboxamide
CID 134085344
1-(3,4-dimethoxyphenyl)sulfonyl-N-(oxolan-2-ylmethyl)pyrrolidine-2-carboxamide
CID 108789736
4-(4-chlorophenyl)sulfonyl-1-N-(4-fluorophenyl)-3-N-[(3-methoxyphenyl)methyl]piperazine-1,3-dicarboxamide
CID 134085217
methyl 4-[[(2S)-2-ethylmorpholine-4-carbonyl]amino]benzoate
CID 95160013
methyl 4-[[(2R)-2-ethylmorpholine-4-carbonyl]amino]benzoate
CID 94878692
ethyl 4-[[(2R)-1-(4-chlorophenyl)sulfonylpiperidine-2-carbonyl]amino]benzoate
CID 92887700
methyl 4-[[4-(5-chlorothiophen-2-yl)sulfonyl-3-(methylcarbamoyl)piperazine-1-carbonyl]amino]benzoate
CID 134084982

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-(4-chlorophenyl)sulfonyl-3-(oxolan-2-ylmethylcarbamoyl)piperazine-1-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-[[4-(4-chlorophenyl)sulfonyl-3-(oxolan-2-ylmethylcarbamoyl)piperazine-1-carbonyl]amino]benzoate (CID 134085186) is methyl 4-[[4-(4-chlorophenyl)sulfonyl-3-(oxolan-2-ylmethylcarbamoyl)piperazine-1-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[4-(4-chlorophenyl)sulfonyl-3-(oxolan-2-ylmethylcarbamoyl)piperazine-1-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-[[4-(4-chlorophenyl)sulfonyl-3-(oxolan-2-ylmethylcarbamoyl)piperazine-1-carbonyl]amino]benzoate is COC(=O)c1ccc(NC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)C(C(=O)NCC3CCCO3)C2)cc1.
What is the InChIKey of methyl 4-[[4-(4-chlorophenyl)sulfonyl-3-(oxolan-2-ylmethylcarbamoyl)piperazine-1-carbonyl]amino]benzoate?
The InChIKey is OJIADWNJQOSBPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN4O7S/c1-36-24(32)17-4-8-19(9-5-17)28-25(33)29-12-13-30(38(34,35)21-10-6-18(26)7-11-21)22(16-29)23(31)27-15-20-3-2-14-37-20/h4-11,20,22H,2-3,12-16H2,1H3,(H,27,31)(H,28,33).
What are the key properties of methyl 4-[[4-(4-chlorophenyl)sulfonyl-3-(oxolan-2-ylmethylcarbamoyl)piperazine-1-carbonyl]amino]benzoate?
methyl 4-[[4-(4-chlorophenyl)sulfonyl-3-(oxolan-2-ylmethylcarbamoyl)piperazine-1-carbonyl]amino]benzoate has a molecular weight of 565.05 g/mol, XLogP of 2.33, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-(4-chlorophenyl)sulfonyl-3-(oxolan-2-ylmethylcarbamoyl)piperazine-1-carbonyl]amino]benzoate is sourced from PubChem (CID 134085186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).