methyl 4-[[4-(4-chlorophenyl)sulfonyl-3-[(3-methoxyphenyl)methylcarbamoyl]piperazine-1-carbonyl]amino]benzoate

C28H29ClN4O7S — CID 134085101

IUPACmethyl 4-[[4-(4-chlorophenyl)sulfonyl-3-[(3-methoxyphenyl)methylcarbamoyl]piperazine-1-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)C(C(=O)NCc3cccc(OC)c3)C2)cc1
InChIInChI=1S/C28H29ClN4O7S/c1-39-23-5-3-4-19(16-23)17-30-26(34)25-18-32(28(36)31-22-10-6-20(7-11-22)27(35)40-2)14-15-33(25)41(37,38)24-12-8-21(29)9-13-24/h3-13,16,25H,14-15,17-18H2,1-2H3,(H,30,34)(H,31,36)
InChIKeySHSORUKBKDKHCO-UHFFFAOYSA-N
MW601.08 g/mol
LogP3.36
Rot. Bonds8

About methyl 4-[[4-(4-chlorophenyl)sulfonyl-3-[(3-methoxyphenyl)methylcarbamoyl]piperazine-1-carbonyl]amino]benzoate

methyl 4-[[4-(4-chlorophenyl)sulfonyl-3-[(3-methoxyphenyl)methylcarbamoyl]piperazine-1-carbonyl]amino]benzoate (PubChem CID 134085101) has the molecular formula C28H29ClN4O7S and a molecular weight of 601.08 g/mol. Its IUPAC name is methyl 4-[[4-(4-chlorophenyl)sulfonyl-3-[(3-methoxyphenyl)methylcarbamoyl]piperazine-1-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-(4-chlorophenyl)sulfonyl-3-[(3-methoxyphenyl)methylcarbamoyl]piperazine-1-carbonyl]amino]benzoate
PubChem CID134085101
Molecular FormulaC28H29ClN4O7S
Molecular Weight601.08 g/mol
Exact Mass600.14
IUPAC Namemethyl 4-[[4-(4-chlorophenyl)sulfonyl-3-[(3-methoxyphenyl)methylcarbamoyl]piperazine-1-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)C(C(=O)NCc3cccc(OC)c3)C2)cc1
InChIInChI=1S/C28H29ClN4O7S/c1-39-23-5-3-4-19(16-23)17-30-26(34)25-18-32(28(36)31-22-10-6-20(7-11-22)27(35)40-2)14-15-33(25)41(37,38)24-12-8-21(29)9-13-24/h3-13,16,25H,14-15,17-18H2,1-2H3,(H,30,34)(H,31,36)
InChIKeySHSORUKBKDKHCO-UHFFFAOYSA-N
XLogP3.36
TPSA134.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.08
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 4-[[4-(4-chlorophenyl)sulfonyl-3-[(3-methoxyphenyl)methylcarbamoyl]piperazine-1-carbonyl]amino]benzoate with MolForge

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Related Compounds

methyl 4-[[4-(4-fluorophenyl)sulfonyl-3-[(3-methoxyphenyl)methylcarbamoyl]piperazine-1-carbonyl]amino]benzoate
CID 134085045
4-(4-chlorophenyl)sulfonyl-1-N-(4-fluorophenyl)-3-N-[(3-methoxyphenyl)methyl]piperazine-1,3-dicarboxamide
CID 134085217
methyl 4-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-3-[(3-methoxyphenyl)methylcarbamoyl]piperazine-1-carbonyl]amino]benzoate
CID 134085049
methyl 4-[[4-(4-chlorophenyl)sulfonyl-3-(oxolan-2-ylmethylcarbamoyl)piperazine-1-carbonyl]amino]benzoate
CID 134085186
1-(4-chlorophenyl)sulfonyl-N-[(3-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 3192910
(3R)-N-(4-chlorophenyl)-3-[3-[(3-methoxyphenyl)methylcarbamoyl]phenyl]piperidine-1-carboxamide
CID 92872664
(2S)-1-(4-chlorophenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 1468641
(2S)-N-[(4-chlorophenyl)methyl]-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide
CID 2311229
methyl 4-[[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]benzoate
CID 1304570
methyl 4-[[(2R)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]benzoate
CID 1304571
2-[3-[[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-(4-propylphenyl)sulfonylpiperazine-1-carbonyl]amino]phenoxy]acetic acid
CID 67409582
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-[(3-methoxyphenyl)methylcarbamoyl]piperazine-1-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-[[4-(4-chlorophenyl)sulfonyl-3-[(3-methoxyphenyl)methylcarbamoyl]piperazine-1-carbonyl]amino]benzoate (CID 134085101) is methyl 4-[[4-(4-chlorophenyl)sulfonyl-3-[(3-methoxyphenyl)methylcarbamoyl]piperazine-1-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[4-(4-chlorophenyl)sulfonyl-3-[(3-methoxyphenyl)methylcarbamoyl]piperazine-1-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-[[4-(4-chlorophenyl)sulfonyl-3-[(3-methoxyphenyl)methylcarbamoyl]piperazine-1-carbonyl]amino]benzoate is COC(=O)c1ccc(NC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)C(C(=O)NCc3cccc(OC)c3)C2)cc1.
What is the InChIKey of methyl 4-[[4-(4-chlorophenyl)sulfonyl-3-[(3-methoxyphenyl)methylcarbamoyl]piperazine-1-carbonyl]amino]benzoate?
The InChIKey is SHSORUKBKDKHCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN4O7S/c1-39-23-5-3-4-19(16-23)17-30-26(34)25-18-32(28(36)31-22-10-6-20(7-11-22)27(35)40-2)14-15-33(25)41(37,38)24-12-8-21(29)9-13-24/h3-13,16,25H,14-15,17-18H2,1-2H3,(H,30,34)(H,31,36).
What are the key properties of methyl 4-[[4-(4-chlorophenyl)sulfonyl-3-[(3-methoxyphenyl)methylcarbamoyl]piperazine-1-carbonyl]amino]benzoate?
methyl 4-[[4-(4-chlorophenyl)sulfonyl-3-[(3-methoxyphenyl)methylcarbamoyl]piperazine-1-carbonyl]amino]benzoate has a molecular weight of 601.08 g/mol, XLogP of 3.36, 8 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-[(3-methoxyphenyl)methylcarbamoyl]piperazine-1-carbonyl]amino]benzoate is sourced from PubChem (CID 134085101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).