methyl 3-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-4-phenylthiophene-2-carboxylate

C22H21ClN2O4S2 — CID 16813273

IUPACmethyl 3-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-4-phenylthiophene-2-carboxylate
SMILESCOC(=O)c1scc(-c2ccccc2)c1S(=O)(=O)N1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C22H21ClN2O4S2/c1-29-22(26)20-21(19(15-30-20)16-5-3-2-4-6-16)31(27,28)25-13-11-24(12-14-25)18-9-7-17(23)8-10-18/h2-10,15H,11-14H2,1H3
InChIKeyNCHWAGCZIHQISD-UHFFFAOYSA-N
MW477.01 g/mol
LogP4.37
Rot. Bonds5

About methyl 3-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-4-phenylthiophene-2-carboxylate

methyl 3-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-4-phenylthiophene-2-carboxylate (PubChem CID 16813273) has the molecular formula C22H21ClN2O4S2 and a molecular weight of 477.01 g/mol. Its IUPAC name is methyl 3-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-4-phenylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-4-phenylthiophene-2-carboxylate
PubChem CID16813273
Molecular FormulaC22H21ClN2O4S2
Molecular Weight477.01 g/mol
Exact Mass476.06
IUPAC Namemethyl 3-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-4-phenylthiophene-2-carboxylate
SMILESCOC(=O)c1scc(-c2ccccc2)c1S(=O)(=O)N1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C22H21ClN2O4S2/c1-29-22(26)20-21(19(15-30-20)16-5-3-2-4-6-16)31(27,28)25-13-11-24(12-14-25)18-9-7-17(23)8-10-18/h2-10,15H,11-14H2,1H3
InChIKeyNCHWAGCZIHQISD-UHFFFAOYSA-N
XLogP4.37
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.01
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonyl-4-(4-methylphenyl)thiophene-2-carboxylate
CID 16956730
methyl 2-[[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 22197093
methyl 4-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]benzoate
CID 113078610
ethyl 4-(4-methylphenyl)-3-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]thiophene-2-carboxylate
CID 91886917
1-(4-chlorophenyl)sulfonyl-4-(4-methoxyphenyl)piperazine
CID 1160819
ethyl 2-[[2-[4-(4-chlorophenyl)piperazin-1-yl]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 22198469
methyl 3-[4-(4-acetylphenyl)piperazin-1-yl]sulfonyl-4-fluoro-1-benzothiophene-2-carboxylate
CID 16832196
methyl 4-(4-chlorophenyl)-2-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate
CID 22198626
methyl 3-[[4-(dimethylamino)phenyl]sulfamoyl]-4-phenylthiophene-2-carboxylate
CID 20944550
methyl 3-[(3-chlorophenyl)sulfamoyl]-4-(4-methylphenyl)thiophene-2-carboxylate
CID 16832170
methyl 3-[4-(4-ethoxyphenyl)piperazin-1-yl]sulfonylthiophene-2-carboxylate
CID 3796308
trans-(1S,3R)-1-[[4-(4-chlorophenyl)piperazin-1-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid
CID 70897945

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-4-phenylthiophene-2-carboxylate?
The IUPAC name of methyl 3-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-4-phenylthiophene-2-carboxylate (CID 16813273) is methyl 3-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-4-phenylthiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-4-phenylthiophene-2-carboxylate?
The canonical SMILES for methyl 3-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-4-phenylthiophene-2-carboxylate is COC(=O)c1scc(-c2ccccc2)c1S(=O)(=O)N1CCN(c2ccc(Cl)cc2)CC1.
What is the InChIKey of methyl 3-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-4-phenylthiophene-2-carboxylate?
The InChIKey is NCHWAGCZIHQISD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O4S2/c1-29-22(26)20-21(19(15-30-20)16-5-3-2-4-6-16)31(27,28)25-13-11-24(12-14-25)18-9-7-17(23)8-10-18/h2-10,15H,11-14H2,1H3.
What are the key properties of methyl 3-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-4-phenylthiophene-2-carboxylate?
methyl 3-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-4-phenylthiophene-2-carboxylate has a molecular weight of 477.01 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-4-phenylthiophene-2-carboxylate is sourced from PubChem (CID 16813273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).