methyl 4-[[2-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]acetyl]amino]benzoate

C21H24ClN3O6S — CID 3241572

IUPACmethyl 4-[[2-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CN2CCN(S(=O)(=O)c3cc(Cl)ccc3OC)CC2)cc1
InChIInChI=1S/C21H24ClN3O6S/c1-30-18-8-5-16(22)13-19(18)32(28,29)25-11-9-24(10-12-25)14-20(26)23-17-6-3-15(4-7-17)21(27)31-2/h3-8,13H,9-12,14H2,1-2H3,(H,23,26)
InChIKeySZNXYPSSADIZPV-UHFFFAOYSA-N
MW481.96 g/mol
LogP2.08
Rot. Bonds7

About methyl 4-[[2-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]acetyl]amino]benzoate

methyl 4-[[2-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]acetyl]amino]benzoate (PubChem CID 3241572) has the molecular formula C21H24ClN3O6S and a molecular weight of 481.96 g/mol. Its IUPAC name is methyl 4-[[2-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]acetyl]amino]benzoate
PubChem CID3241572
Molecular FormulaC21H24ClN3O6S
Molecular Weight481.96 g/mol
Exact Mass481.11
IUPAC Namemethyl 4-[[2-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CN2CCN(S(=O)(=O)c3cc(Cl)ccc3OC)CC2)cc1
InChIInChI=1S/C21H24ClN3O6S/c1-30-18-8-5-16(22)13-19(18)32(28,29)25-11-9-24(10-12-25)14-20(26)23-17-6-3-15(4-7-17)21(27)31-2/h3-8,13H,9-12,14H2,1-2H3,(H,23,26)
InChIKeySZNXYPSSADIZPV-UHFFFAOYSA-N
XLogP2.08
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.96
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4-[[2-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]acetyl]amino]benzoate with MolForge

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Related Compounds

4-{[1-(5-Chloro-2-methoxy-benzenesulfonyl)-2,3-dihydro-1H-indole-6-carbonyl]-amino}-benzoic acid
CID 15984085
methyl 4-chloro-3-({N-[(4-methoxyphenyl)sulfonyl]-N-phenylglycyl}amino)benzoate
CID 1297421
ethyl 4-({N-[(4-methoxyphenyl)sulfonyl]-N-methylglycyl}amino)benzoate
CID 1312513
methyl 2-({N-(4-chlorophenyl)-N-[(4-methoxyphenyl)sulfonyl]glycyl}amino)benzoate
CID 1319935
methyl 4-chloro-3-{[N-(4-methoxyphenyl)-N-(phenylsulfonyl)glycyl]amino}benzoate
CID 2204722
methyl 4-({N-[(4-methoxy-3-methylphenyl)sulfonyl]-N-methylglycyl}amino)benzoate
CID 2212953
ethyl 4-({N-[(4-methoxyphenyl)sulfonyl]alanyl}amino)benzoate
CID 2969829
4-{[1-(5-Chloro-2-methoxy-benzenesulfonyl)-1,2,3,4-tetrahydro-quinoline-7-carbonyl]-amino}-2-fluoro-benzoic acid
CID 16050715
4-[[1-(5-chloro-2-methoxyphenyl)sulfonyl-3,4-dihydro-2H-quinoline-7-carbonyl]amino]benzoic acid
CID 16050810
4-[[1-(5-Chloro-2-methoxyphenyl)sulfonyl-3-methyl-2,3-dihydroindole-6-carbonyl]amino]benzoic acid
CID 16050911
4-[[1-(5-Chloro-2-methoxyphenyl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepine-8-carbonyl]amino]benzoic acid
CID 16051012
4-[[1-(5-Chloro-2-methoxyphenyl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepine-8-carbonyl]amino]-2-fluorobenzoic acid
CID 16051013

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]acetyl]amino]benzoate (CID 3241572) is methyl 4-[[2-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)CN2CCN(S(=O)(=O)c3cc(Cl)ccc3OC)CC2)cc1.
What is the InChIKey of methyl 4-[[2-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]acetyl]amino]benzoate?
The InChIKey is SZNXYPSSADIZPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O6S/c1-30-18-8-5-16(22)13-19(18)32(28,29)25-11-9-24(10-12-25)14-20(26)23-17-6-3-15(4-7-17)21(27)31-2/h3-8,13H,9-12,14H2,1-2H3,(H,23,26).
What are the key properties of methyl 4-[[2-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]acetyl]amino]benzoate?
methyl 4-[[2-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]acetyl]amino]benzoate has a molecular weight of 481.96 g/mol, XLogP of 2.08, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]acetyl]amino]benzoate is sourced from PubChem (CID 3241572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).