ethyl 2-[[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylbenzoyl]amino]benzoate

C22H27N3O5S — CID 99968645

IUPACethyl 2-[[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylbenzoyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)c1ccc(C)c(S(=O)(=O)N2CCN(C)CC2)c1
InChIInChI=1S/C22H27N3O5S/c1-4-30-22(27)18-7-5-6-8-19(18)23-21(26)17-10-9-16(2)20(15-17)31(28,29)25-13-11-24(3)12-14-25/h5-10,15H,4,11-14H2,1-3H3,(H,23,26)
InChIKeyPXIWACIPXZYBOQ-UHFFFAOYSA-N
MW445.54 g/mol
LogP2.36
Rot. Bonds6

About ethyl 2-[[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylbenzoyl]amino]benzoate

ethyl 2-[[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylbenzoyl]amino]benzoate (PubChem CID 99968645) has the molecular formula C22H27N3O5S and a molecular weight of 445.54 g/mol. Its IUPAC name is ethyl 2-[[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylbenzoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylbenzoyl]amino]benzoate
PubChem CID99968645
Molecular FormulaC22H27N3O5S
Molecular Weight445.54 g/mol
Exact Mass445.17
IUPAC Nameethyl 2-[[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylbenzoyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)c1ccc(C)c(S(=O)(=O)N2CCN(C)CC2)c1
InChIInChI=1S/C22H27N3O5S/c1-4-30-22(27)18-7-5-6-8-19(18)23-21(26)17-10-9-16(2)20(15-17)31(28,29)25-13-11-24(3)12-14-25/h5-10,15H,4,11-14H2,1-3H3,(H,23,26)
InChIKeyPXIWACIPXZYBOQ-UHFFFAOYSA-N
XLogP2.36
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-carbamoylphenyl)-4-methyl-3-pyrrolidin-1-ylsulfonylbenzamide
CID 50946665
2-[[3-(azepan-1-ylsulfonyl)-4-methylbenzoyl]amino]benzoic acid
CID 1316696
2-[[4-methyl-3-(4-methylpiperidin-1-yl)sulfonylbenzoyl]amino]benzoic acid
CID 23795276
ethyl 3-methyl-4-[[3-(4-methylpiperazin-1-yl)sulfonylbenzoyl]amino]benzoate
CID 99969143
N-benzyl-4-methyl-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 50875478
ethyl 2-[[3-[(2-ethoxycarbonylphenyl)carbamoyl]benzoyl]amino]benzoate
CID 4013454
ethyl 2-[(4-methoxy-3-methylsulfonylbenzoyl)amino]benzoate
CID 110428318
4-methyl-3-morpholin-4-ylsulfonyl-N-[2-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 2940828
ethyl 2-(2,3-dihydro-1H-indene-5-carbonylamino)benzoate
CID 17492553
ethyl 2-[(1-methyl-6-oxopyridine-3-carbonyl)amino]benzoate
CID 110693143
N-(2-hydroxyphenyl)-4-methyl-3-morpholin-4-ylsulfonylbenzamide
CID 23904636
4-methyl-3-(4-methylpiperazin-1-yl)sulfonyl-N-(3-phenylpropyl)benzamide
CID 99968757

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylbenzoyl]amino]benzoate?
The IUPAC name of ethyl 2-[[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylbenzoyl]amino]benzoate (CID 99968645) is ethyl 2-[[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylbenzoyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylbenzoyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylbenzoyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)c1ccc(C)c(S(=O)(=O)N2CCN(C)CC2)c1.
What is the InChIKey of ethyl 2-[[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylbenzoyl]amino]benzoate?
The InChIKey is PXIWACIPXZYBOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O5S/c1-4-30-22(27)18-7-5-6-8-19(18)23-21(26)17-10-9-16(2)20(15-17)31(28,29)25-13-11-24(3)12-14-25/h5-10,15H,4,11-14H2,1-3H3,(H,23,26).
What are the key properties of ethyl 2-[[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylbenzoyl]amino]benzoate?
ethyl 2-[[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylbenzoyl]amino]benzoate has a molecular weight of 445.54 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylbenzoyl]amino]benzoate is sourced from PubChem (CID 99968645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).