methyl 4-[3-(4-chlorophenoxy)propyl-methylsulfonylamino]benzoate

C18H20ClNO5S — CID 56539602

IUPACmethyl 4-[3-(4-chlorophenoxy)propyl-methylsulfonylamino]benzoate
SMILESCOC(=O)c1ccc(N(CCCOc2ccc(Cl)cc2)S(C)(=O)=O)cc1
InChIInChI=1S/C18H20ClNO5S/c1-24-18(21)14-4-8-16(9-5-14)20(26(2,22)23)12-3-13-25-17-10-6-15(19)7-11-17/h4-11H,3,12-13H2,1-2H3
InChIKeySSGXNSNHVIHUFN-UHFFFAOYSA-N
MW397.88 g/mol
LogP3.36
Rot. Bonds8

About methyl 4-[3-(4-chlorophenoxy)propyl-methylsulfonylamino]benzoate

methyl 4-[3-(4-chlorophenoxy)propyl-methylsulfonylamino]benzoate (PubChem CID 56539602) has the molecular formula C18H20ClNO5S and a molecular weight of 397.88 g/mol. Its IUPAC name is methyl 4-[3-(4-chlorophenoxy)propyl-methylsulfonylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-(4-chlorophenoxy)propyl-methylsulfonylamino]benzoate
PubChem CID56539602
Molecular FormulaC18H20ClNO5S
Molecular Weight397.88 g/mol
Exact Mass397.08
IUPAC Namemethyl 4-[3-(4-chlorophenoxy)propyl-methylsulfonylamino]benzoate
SMILESCOC(=O)c1ccc(N(CCCOc2ccc(Cl)cc2)S(C)(=O)=O)cc1
InChIInChI=1S/C18H20ClNO5S/c1-24-18(21)14-4-8-16(9-5-14)20(26(2,22)23)12-3-13-25-17-10-6-15(19)7-11-17/h4-11H,3,12-13H2,1-2H3
InChIKeySSGXNSNHVIHUFN-UHFFFAOYSA-N
XLogP3.36
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.88
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 4-[3-(4-chlorophenoxy)propyl-methylsulfonylamino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-[3-(N-carbamoyl-4-chloroanilino)propoxy]benzoate
CID 14882890
methyl 4-[2-(methoxycarbonylamino)ethyl-methylsulfonylamino]benzoate
CID 113071235
methyl 4-[3-(diethylamino)propoxy]benzoate
CID 18508138
methyl 4-[2-[(4-chlorobenzoyl)amino]ethoxy]benzoate
CID 14097617
methyl 4-[2-(4-chloroanilino)ethoxy]benzoate
CID 15086593
N-[2-[4-[(4-chlorophenyl)methoxy]-N-methylsulfonylanilino]ethyl]acetamide
CID 113071915
4-(4-chloro-N-methylsulfonylanilino)-N-[1-(4-methylphenoxy)propan-2-yl]butanamide
CID 132671755
methyl 4-[methylsulfonyl-[3-oxo-3-(propan-2-ylamino)propyl]amino]benzoate
CID 113145627
methyl 4-[3-(4-chlorophenoxy)propanoylamino]benzoate
CID 108802931
methyl 4-[2-[(4-methylbenzoyl)amino]ethyl-methylsulfonylamino]benzoate
CID 113071226
methyl 4-[[2-[2-(4-chlorophenoxy)ethyl-methylamino]acetyl]amino]benzoate
CID 27250238
methyl 4-[[2-[butyl(methyl)amino]-2-oxoethyl]-methylsulfonylamino]benzoate
CID 113156042

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(4-chlorophenoxy)propyl-methylsulfonylamino]benzoate?
The IUPAC name of methyl 4-[3-(4-chlorophenoxy)propyl-methylsulfonylamino]benzoate (CID 56539602) is methyl 4-[3-(4-chlorophenoxy)propyl-methylsulfonylamino]benzoate.
What is the SMILES notation for methyl 4-[3-(4-chlorophenoxy)propyl-methylsulfonylamino]benzoate?
The canonical SMILES for methyl 4-[3-(4-chlorophenoxy)propyl-methylsulfonylamino]benzoate is COC(=O)c1ccc(N(CCCOc2ccc(Cl)cc2)S(C)(=O)=O)cc1.
What is the InChIKey of methyl 4-[3-(4-chlorophenoxy)propyl-methylsulfonylamino]benzoate?
The InChIKey is SSGXNSNHVIHUFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNO5S/c1-24-18(21)14-4-8-16(9-5-14)20(26(2,22)23)12-3-13-25-17-10-6-15(19)7-11-17/h4-11H,3,12-13H2,1-2H3.
What are the key properties of methyl 4-[3-(4-chlorophenoxy)propyl-methylsulfonylamino]benzoate?
methyl 4-[3-(4-chlorophenoxy)propyl-methylsulfonylamino]benzoate has a molecular weight of 397.88 g/mol, XLogP of 3.36, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(4-chlorophenoxy)propyl-methylsulfonylamino]benzoate is sourced from PubChem (CID 56539602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).