methyl 3-[3-[(2-chlorophenyl)sulfonylamino]propanoylamino]-3-(3,4-dimethoxyphenyl)propanoate

C21H25ClN2O7S — CID 55440587

IUPACmethyl 3-[3-[(2-chlorophenyl)sulfonylamino]propanoylamino]-3-(3,4-dimethoxyphenyl)propanoate
SMILESCOC(=O)CC(NC(=O)CCNS(=O)(=O)c1ccccc1Cl)c1ccc(OC)c(OC)c1
InChIInChI=1S/C21H25ClN2O7S/c1-29-17-9-8-14(12-18(17)30-2)16(13-21(26)31-3)24-20(25)10-11-23-32(27,28)19-7-5-4-6-15(19)22/h4-9,12,16,23H,10-11,13H2,1-3H3,(H,24,25)
InChIKeyGRHPDIKLGUGVPB-UHFFFAOYSA-N
MW484.96 g/mol
LogP2.45
Rot. Bonds11

About methyl 3-[3-[(2-chlorophenyl)sulfonylamino]propanoylamino]-3-(3,4-dimethoxyphenyl)propanoate

methyl 3-[3-[(2-chlorophenyl)sulfonylamino]propanoylamino]-3-(3,4-dimethoxyphenyl)propanoate (PubChem CID 55440587) has the molecular formula C21H25ClN2O7S and a molecular weight of 484.96 g/mol. Its IUPAC name is methyl 3-[3-[(2-chlorophenyl)sulfonylamino]propanoylamino]-3-(3,4-dimethoxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl 3-[3-[(2-chlorophenyl)sulfonylamino]propanoylamino]-3-(3,4-dimethoxyphenyl)propanoate
PubChem CID55440587
Molecular FormulaC21H25ClN2O7S
Molecular Weight484.96 g/mol
Exact Mass484.11
IUPAC Namemethyl 3-[3-[(2-chlorophenyl)sulfonylamino]propanoylamino]-3-(3,4-dimethoxyphenyl)propanoate
SMILESCOC(=O)CC(NC(=O)CCNS(=O)(=O)c1ccccc1Cl)c1ccc(OC)c(OC)c1
InChIInChI=1S/C21H25ClN2O7S/c1-29-17-9-8-14(12-18(17)30-2)16(13-21(26)31-3)24-20(25)10-11-23-32(27,28)19-7-5-4-6-15(19)22/h4-9,12,16,23H,10-11,13H2,1-3H3,(H,24,25)
InChIKeyGRHPDIKLGUGVPB-UHFFFAOYSA-N
XLogP2.45
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.96
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[1-(4-bromophenyl)propyl]-3-[(2-chlorophenyl)sulfonylamino]propanamide
CID 55349114
methyl 3-(4-aminopentanoylamino)-3-(3,4-dimethoxyphenyl)propanoate
CID 120559435
methyl (3R)-3-(3,4-dimethoxyphenyl)-3-[(2-phenoxyacetyl)amino]propanoate
CID 40856382
methyl 3-(3,4-dimethoxyphenyl)-3-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]propanoate
CID 55440558
methyl 3-[4-[(4-chlorobenzoyl)amino]butanoylamino]-3-(3,4-dimethoxyphenyl)propanoate
CID 46657480
methyl 3-[3-[(4-tert-butylphenyl)sulfonylamino]propanoylamino]-3-phenylpropanoate
CID 24554440
methyl 3-[2-(2,3-dichlorophenoxy)propanoylamino]-3-(3,4-dimethoxyphenyl)propanoate
CID 55685991
3-[(2-chlorophenyl)sulfonylamino]-N-[1-[2-(methanesulfonamido)phenyl]ethyl]propanamide
CID 55933849
methyl 3-[3-[(4-bromophenyl)sulfonylamino]propanoylamino]-3-phenylpropanoate
CID 46657423
methyl 3-[3-[(4-acetylphenyl)sulfonylamino]propanoylamino]-3-(4-chlorophenyl)propanoate
CID 55439601
N-[1-(3-bromophenyl)ethyl]-3-[(2-chlorophenyl)sulfonylamino]propanamide
CID 55576753
methyl 3-[(2-methoxyphenyl)sulfonylamino]propanoate
CID 60639551

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[(2-chlorophenyl)sulfonylamino]propanoylamino]-3-(3,4-dimethoxyphenyl)propanoate?
The IUPAC name of methyl 3-[3-[(2-chlorophenyl)sulfonylamino]propanoylamino]-3-(3,4-dimethoxyphenyl)propanoate (CID 55440587) is methyl 3-[3-[(2-chlorophenyl)sulfonylamino]propanoylamino]-3-(3,4-dimethoxyphenyl)propanoate.
What is the SMILES notation for methyl 3-[3-[(2-chlorophenyl)sulfonylamino]propanoylamino]-3-(3,4-dimethoxyphenyl)propanoate?
The canonical SMILES for methyl 3-[3-[(2-chlorophenyl)sulfonylamino]propanoylamino]-3-(3,4-dimethoxyphenyl)propanoate is COC(=O)CC(NC(=O)CCNS(=O)(=O)c1ccccc1Cl)c1ccc(OC)c(OC)c1.
What is the InChIKey of methyl 3-[3-[(2-chlorophenyl)sulfonylamino]propanoylamino]-3-(3,4-dimethoxyphenyl)propanoate?
The InChIKey is GRHPDIKLGUGVPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O7S/c1-29-17-9-8-14(12-18(17)30-2)16(13-21(26)31-3)24-20(25)10-11-23-32(27,28)19-7-5-4-6-15(19)22/h4-9,12,16,23H,10-11,13H2,1-3H3,(H,24,25).
What are the key properties of methyl 3-[3-[(2-chlorophenyl)sulfonylamino]propanoylamino]-3-(3,4-dimethoxyphenyl)propanoate?
methyl 3-[3-[(2-chlorophenyl)sulfonylamino]propanoylamino]-3-(3,4-dimethoxyphenyl)propanoate has a molecular weight of 484.96 g/mol, XLogP of 2.45, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[(2-chlorophenyl)sulfonylamino]propanoylamino]-3-(3,4-dimethoxyphenyl)propanoate is sourced from PubChem (CID 55440587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).