methyl 2-chloro-5-(3-methoxypropylsulfamoyl)benzoate

C12H16ClNO5S — CID 100769716

IUPACmethyl 2-chloro-5-(3-methoxypropylsulfamoyl)benzoate
SMILESCOCCCNS(=O)(=O)c1ccc(Cl)c(C(=O)OC)c1
InChIInChI=1S/C12H16ClNO5S/c1-18-7-3-6-14-20(16,17)9-4-5-11(13)10(8-9)12(15)19-2/h4-5,8,14H,3,6-7H2,1-2H3
InChIKeyUNTPBNPAFTYGDT-UHFFFAOYSA-N
MW321.78 g/mol
LogP1.44
Rot. Bonds7

About methyl 2-chloro-5-(3-methoxypropylsulfamoyl)benzoate

methyl 2-chloro-5-(3-methoxypropylsulfamoyl)benzoate (PubChem CID 100769716) has the molecular formula C12H16ClNO5S and a molecular weight of 321.78 g/mol. Its IUPAC name is methyl 2-chloro-5-(3-methoxypropylsulfamoyl)benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-5-(3-methoxypropylsulfamoyl)benzoate
PubChem CID100769716
Molecular FormulaC12H16ClNO5S
Molecular Weight321.78 g/mol
Exact Mass321.04
IUPAC Namemethyl 2-chloro-5-(3-methoxypropylsulfamoyl)benzoate
SMILESCOCCCNS(=O)(=O)c1ccc(Cl)c(C(=O)OC)c1
InChIInChI=1S/C12H16ClNO5S/c1-18-7-3-6-14-20(16,17)9-4-5-11(13)10(8-9)12(15)19-2/h4-5,8,14H,3,6-7H2,1-2H3
InChIKeyUNTPBNPAFTYGDT-UHFFFAOYSA-N
XLogP1.44
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.78
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-chloro-5-(3-methoxypropylsulfamoyl)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

2-chloro-4-(3-methoxypropylsulfamoyl)benzoic acid
CID 113437739
methyl 2-chloro-5-[2-(dimethylamino)ethylsulfamoyl]benzoate
CID 99639450
methyl 2-chloro-5-[2-(4-ethylphenoxy)ethylsulfamoyl]benzoate
CID 100557630
4-chloro-3-ethoxy-N-(3-methoxypropyl)benzenesulfonamide
CID 27245832
methyl 2-chloro-4-[3-(methylamino)propylsulfamoyl]benzoate;hydrochloride
CID 119043378
2-(3-methoxypropylamino)-5-(3-methoxypropylsulfamoyl)benzoic acid
CID 99984062
methyl 5-[2-(2-methoxyethylamino)ethylsulfamoyl]-2-methylbenzoate
CID 120717694
2-(2-methoxyethylamino)-5-(3-methoxypropylsulfamoyl)benzoic acid
CID 99984056
N-(3-methoxypropyl)-3,4-dimethylbenzenesulfonamide
CID 2095776
3-chloro-4-ethoxy-N-(3-methoxypropyl)benzenesulfonamide
CID 110758135
3-(3-methoxypropylsulfamoyl)benzoate
CID 36691372
methyl 2-methyl-5-(propylsulfamoyl)benzoate
CID 95970856

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-5-(3-methoxypropylsulfamoyl)benzoate?
The IUPAC name of methyl 2-chloro-5-(3-methoxypropylsulfamoyl)benzoate (CID 100769716) is methyl 2-chloro-5-(3-methoxypropylsulfamoyl)benzoate.
What is the SMILES notation for methyl 2-chloro-5-(3-methoxypropylsulfamoyl)benzoate?
The canonical SMILES for methyl 2-chloro-5-(3-methoxypropylsulfamoyl)benzoate is COCCCNS(=O)(=O)c1ccc(Cl)c(C(=O)OC)c1.
What is the InChIKey of methyl 2-chloro-5-(3-methoxypropylsulfamoyl)benzoate?
The InChIKey is UNTPBNPAFTYGDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO5S/c1-18-7-3-6-14-20(16,17)9-4-5-11(13)10(8-9)12(15)19-2/h4-5,8,14H,3,6-7H2,1-2H3.
What are the key properties of methyl 2-chloro-5-(3-methoxypropylsulfamoyl)benzoate?
methyl 2-chloro-5-(3-methoxypropylsulfamoyl)benzoate has a molecular weight of 321.78 g/mol, XLogP of 1.44, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-5-(3-methoxypropylsulfamoyl)benzoate is sourced from PubChem (CID 100769716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).