methyl 4-[[(4-methylphenyl)sulfonyl-(4-methylpiperazine-1-carbonyl)amino]methyl]benzoate

C22H27N3O5S — CID 18580943

IUPACmethyl 4-[[(4-methylphenyl)sulfonyl-(4-methylpiperazine-1-carbonyl)amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C(=O)N2CCN(C)CC2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C22H27N3O5S/c1-17-4-10-20(11-5-17)31(28,29)25(22(27)24-14-12-23(2)13-15-24)16-18-6-8-19(9-7-18)21(26)30-3/h4-11H,12-16H2,1-3H3
InChIKeyRNMRFVHKJDUBJJ-UHFFFAOYSA-N
MW445.54 g/mol
LogP2.34
Rot. Bonds5

About methyl 4-[[(4-methylphenyl)sulfonyl-(4-methylpiperazine-1-carbonyl)amino]methyl]benzoate

methyl 4-[[(4-methylphenyl)sulfonyl-(4-methylpiperazine-1-carbonyl)amino]methyl]benzoate (PubChem CID 18580943) has the molecular formula C22H27N3O5S and a molecular weight of 445.54 g/mol. Its IUPAC name is methyl 4-[[(4-methylphenyl)sulfonyl-(4-methylpiperazine-1-carbonyl)amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(4-methylphenyl)sulfonyl-(4-methylpiperazine-1-carbonyl)amino]methyl]benzoate
PubChem CID18580943
Molecular FormulaC22H27N3O5S
Molecular Weight445.54 g/mol
Exact Mass445.17
IUPAC Namemethyl 4-[[(4-methylphenyl)sulfonyl-(4-methylpiperazine-1-carbonyl)amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C(=O)N2CCN(C)CC2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C22H27N3O5S/c1-17-4-10-20(11-5-17)31(28,29)25(22(27)24-14-12-23(2)13-15-24)16-18-6-8-19(9-7-18)21(26)30-3/h4-11H,12-16H2,1-3H3
InChIKeyRNMRFVHKJDUBJJ-UHFFFAOYSA-N
XLogP2.34
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(4-methylphenyl)sulfonyl-(4-methylpiperazine-1-carbonyl)amino]methyl]benzoate?
The IUPAC name of methyl 4-[[(4-methylphenyl)sulfonyl-(4-methylpiperazine-1-carbonyl)amino]methyl]benzoate (CID 18580943) is methyl 4-[[(4-methylphenyl)sulfonyl-(4-methylpiperazine-1-carbonyl)amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[(4-methylphenyl)sulfonyl-(4-methylpiperazine-1-carbonyl)amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[(4-methylphenyl)sulfonyl-(4-methylpiperazine-1-carbonyl)amino]methyl]benzoate is COC(=O)c1ccc(CN(C(=O)N2CCN(C)CC2)S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of methyl 4-[[(4-methylphenyl)sulfonyl-(4-methylpiperazine-1-carbonyl)amino]methyl]benzoate?
The InChIKey is RNMRFVHKJDUBJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O5S/c1-17-4-10-20(11-5-17)31(28,29)25(22(27)24-14-12-23(2)13-15-24)16-18-6-8-19(9-7-18)21(26)30-3/h4-11H,12-16H2,1-3H3.
What are the key properties of methyl 4-[[(4-methylphenyl)sulfonyl-(4-methylpiperazine-1-carbonyl)amino]methyl]benzoate?
methyl 4-[[(4-methylphenyl)sulfonyl-(4-methylpiperazine-1-carbonyl)amino]methyl]benzoate has a molecular weight of 445.54 g/mol, XLogP of 2.34, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(4-methylphenyl)sulfonyl-(4-methylpiperazine-1-carbonyl)amino]methyl]benzoate is sourced from PubChem (CID 18580943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).