methyl 4-[[4-(5-chlorothiophen-2-yl)sulfonyl-3-(methylcarbamoyl)piperazine-1-carbonyl]amino]benzoate

C19H21ClN4O6S2 — CID 134084982

IUPACmethyl 4-[[4-(5-chlorothiophen-2-yl)sulfonyl-3-(methylcarbamoyl)piperazine-1-carbonyl]amino]benzoate
SMILESCNC(=O)C1CN(C(=O)Nc2ccc(C(=O)OC)cc2)CCN1S(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C19H21ClN4O6S2/c1-21-17(25)14-11-23(9-10-24(14)32(28,29)16-8-7-15(20)31-16)19(27)22-13-5-3-12(4-6-13)18(26)30-2/h3-8,14H,9-11H2,1-2H3,(H,21,25)(H,22,27)
InChIKeyQJZGRLBVVOMFQK-UHFFFAOYSA-N
MW500.99 g/mol
LogP1.84
Rot. Bonds5

About methyl 4-[[4-(5-chlorothiophen-2-yl)sulfonyl-3-(methylcarbamoyl)piperazine-1-carbonyl]amino]benzoate

methyl 4-[[4-(5-chlorothiophen-2-yl)sulfonyl-3-(methylcarbamoyl)piperazine-1-carbonyl]amino]benzoate (PubChem CID 134084982) has the molecular formula C19H21ClN4O6S2 and a molecular weight of 500.99 g/mol. Its IUPAC name is methyl 4-[[4-(5-chlorothiophen-2-yl)sulfonyl-3-(methylcarbamoyl)piperazine-1-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-(5-chlorothiophen-2-yl)sulfonyl-3-(methylcarbamoyl)piperazine-1-carbonyl]amino]benzoate
PubChem CID134084982
Molecular FormulaC19H21ClN4O6S2
Molecular Weight500.99 g/mol
Exact Mass500.06
IUPAC Namemethyl 4-[[4-(5-chlorothiophen-2-yl)sulfonyl-3-(methylcarbamoyl)piperazine-1-carbonyl]amino]benzoate
SMILESCNC(=O)C1CN(C(=O)Nc2ccc(C(=O)OC)cc2)CCN1S(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C19H21ClN4O6S2/c1-21-17(25)14-11-23(9-10-24(14)32(28,29)16-8-7-15(20)31-16)19(27)22-13-5-3-12(4-6-13)18(26)30-2/h3-8,14H,9-11H2,1-2H3,(H,21,25)(H,22,27)
InChIKeyQJZGRLBVVOMFQK-UHFFFAOYSA-N
XLogP1.84
TPSA125.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.99
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 4-[[4-(5-chlorothiophen-2-yl)sulfonyl-3-(methylcarbamoyl)piperazine-1-carbonyl]amino]benzoate with MolForge

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Related Compounds

4-(5-chlorothiophen-2-yl)sulfonyl-N-(4-ethoxyphenyl)-3-(4-phenylpiperazine-1-carbonyl)piperazine-1-carboxamide
CID 134085076
methyl 4-[[4-(4-chlorophenyl)sulfonyl-3-(oxolan-2-ylmethylcarbamoyl)piperazine-1-carbonyl]amino]benzoate
CID 134085186
methyl 4-[2-[[1-(5-chlorothiophen-2-yl)sulfonylpiperidine-2-carbonyl]amino]-1,3-thiazol-4-yl]benzoate
CID 16826657
4-(4-fluorophenyl)sulfonyl-3-N-methyl-1-N-(4-methylphenyl)piperazine-1,3-dicarboxamide
CID 134084972
methyl 4-[[4-(4-chlorophenyl)sulfonyl-3-[(3-methoxyphenyl)methylcarbamoyl]piperazine-1-carbonyl]amino]benzoate
CID 134085101
(2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-(3,4-dimethoxyphenyl)pyrrolidine-2-carboxamide
CID 51648877
(2R)-1-(5-chlorothiophen-2-yl)sulfonyl-N-phenylpyrrolidine-2-carboxamide
CID 7614870
(2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-phenylpyrrolidine-2-carboxamide
CID 7614869
1-(5-chlorothiophen-2-yl)sulfonyl-N-phenylpyrrolidine-2-carboxamide
CID 16830926
methyl 4-(1,3,3a,4,7,7a-hexahydroisoindole-2-carbonylamino)benzoate
CID 71992678
methyl 4-[[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-ium-1-yl]methyl]benzoate
CID 9304431
5-[2-(methylcarbamoyl)pyrrolidin-1-yl]sulfonylthiophene-2-carboxylic acid
CID 61028177

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-(5-chlorothiophen-2-yl)sulfonyl-3-(methylcarbamoyl)piperazine-1-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-[[4-(5-chlorothiophen-2-yl)sulfonyl-3-(methylcarbamoyl)piperazine-1-carbonyl]amino]benzoate (CID 134084982) is methyl 4-[[4-(5-chlorothiophen-2-yl)sulfonyl-3-(methylcarbamoyl)piperazine-1-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[4-(5-chlorothiophen-2-yl)sulfonyl-3-(methylcarbamoyl)piperazine-1-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-[[4-(5-chlorothiophen-2-yl)sulfonyl-3-(methylcarbamoyl)piperazine-1-carbonyl]amino]benzoate is CNC(=O)C1CN(C(=O)Nc2ccc(C(=O)OC)cc2)CCN1S(=O)(=O)c1ccc(Cl)s1.
What is the InChIKey of methyl 4-[[4-(5-chlorothiophen-2-yl)sulfonyl-3-(methylcarbamoyl)piperazine-1-carbonyl]amino]benzoate?
The InChIKey is QJZGRLBVVOMFQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4O6S2/c1-21-17(25)14-11-23(9-10-24(14)32(28,29)16-8-7-15(20)31-16)19(27)22-13-5-3-12(4-6-13)18(26)30-2/h3-8,14H,9-11H2,1-2H3,(H,21,25)(H,22,27).
What are the key properties of methyl 4-[[4-(5-chlorothiophen-2-yl)sulfonyl-3-(methylcarbamoyl)piperazine-1-carbonyl]amino]benzoate?
methyl 4-[[4-(5-chlorothiophen-2-yl)sulfonyl-3-(methylcarbamoyl)piperazine-1-carbonyl]amino]benzoate has a molecular weight of 500.99 g/mol, XLogP of 1.84, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-(5-chlorothiophen-2-yl)sulfonyl-3-(methylcarbamoyl)piperazine-1-carbonyl]amino]benzoate is sourced from PubChem (CID 134084982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).