dimethyl 2-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoylamino]benzene-1,4-dicarboxylate

C22H25ClN2O7S — CID 100743483

IUPACdimethyl 2-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoylamino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)CCCN(c2cccc(Cl)c2C)S(C)(=O)=O)c1
InChIInChI=1S/C22H25ClN2O7S/c1-14-17(23)7-5-8-19(14)25(33(4,29)30)12-6-9-20(26)24-18-13-15(21(27)31-2)10-11-16(18)22(28)32-3/h5,7-8,10-11,13H,6,9,12H2,1-4H3,(H,24,26)
InChIKeyHAUPYQCWYTYJHC-UHFFFAOYSA-N
MW496.97 g/mol
LogP3.41
Rot. Bonds9

About dimethyl 2-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoylamino]benzene-1,4-dicarboxylate

dimethyl 2-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoylamino]benzene-1,4-dicarboxylate (PubChem CID 100743483) has the molecular formula C22H25ClN2O7S and a molecular weight of 496.97 g/mol. Its IUPAC name is dimethyl 2-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoylamino]benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoylamino]benzene-1,4-dicarboxylate
PubChem CID100743483
Molecular FormulaC22H25ClN2O7S
Molecular Weight496.97 g/mol
Exact Mass496.11
IUPAC Namedimethyl 2-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoylamino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)CCCN(c2cccc(Cl)c2C)S(C)(=O)=O)c1
InChIInChI=1S/C22H25ClN2O7S/c1-14-17(23)7-5-8-19(14)25(33(4,29)30)12-6-9-20(26)24-18-13-15(21(27)31-2)10-11-16(18)22(28)32-3/h5,7-8,10-11,13H,6,9,12H2,1-4H3,(H,24,26)
InChIKeyHAUPYQCWYTYJHC-UHFFFAOYSA-N
XLogP3.41
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.97
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze dimethyl 2-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoylamino]benzene-1,4-dicarboxylate with MolForge

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Related Compounds

methyl 3-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoylamino]benzoate
CID 53287672
N-(3-bromophenyl)-4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanamide
CID 100771740
methyl 3-[[2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]amino]-2-methylbenzoate
CID 21372786
dimethyl 2-[3-(2,6-dichlorophenyl)propanoylamino]benzene-1,4-dicarboxylate
CID 100601243
dimethyl 2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]amino]benzene-1,4-dicarboxylate
CID 126276858
methyl 3-[4-(2-methyl-N-methylsulfonylanilino)butanoylamino]benzoate
CID 53288631
4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[2-(morpholine-4-carbonyl)phenyl]butanamide
CID 53287605
methyl 4-methyl-3-[4-(4-methyl-N-methylsulfonylanilino)butanoylamino]benzoate
CID 9180012
4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide
CID 53287737
4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)butanamide
CID 100518218
dimethyl 2-[[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]benzene-1,4-dicarboxylate
CID 126256600
3-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-(4-fluorophenyl)propanamide
CID 113144019

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoylamino]benzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoylamino]benzene-1,4-dicarboxylate (CID 100743483) is dimethyl 2-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoylamino]benzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoylamino]benzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoylamino]benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OC)c(NC(=O)CCCN(c2cccc(Cl)c2C)S(C)(=O)=O)c1.
What is the InChIKey of dimethyl 2-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoylamino]benzene-1,4-dicarboxylate?
The InChIKey is HAUPYQCWYTYJHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2O7S/c1-14-17(23)7-5-8-19(14)25(33(4,29)30)12-6-9-20(26)24-18-13-15(21(27)31-2)10-11-16(18)22(28)32-3/h5,7-8,10-11,13H,6,9,12H2,1-4H3,(H,24,26).
What are the key properties of dimethyl 2-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoylamino]benzene-1,4-dicarboxylate?
dimethyl 2-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoylamino]benzene-1,4-dicarboxylate has a molecular weight of 496.97 g/mol, XLogP of 3.41, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoylamino]benzene-1,4-dicarboxylate is sourced from PubChem (CID 100743483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).