methyl 3-(3-chloropropylsulfonylamino)-4-methylbenzoate

C12H16ClNO4S — CID 43654298

IUPACmethyl 3-(3-chloropropylsulfonylamino)-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NS(=O)(=O)CCCCl)c1
InChIInChI=1S/C12H16ClNO4S/c1-9-4-5-10(12(15)18-2)8-11(9)14-19(16,17)7-3-6-13/h4-5,8,14H,3,6-7H2,1-2H3
InChIKeyXKRFBKYSXHEQEB-UHFFFAOYSA-N
MW305.78 g/mol
LogP2.15
Rot. Bonds6

About methyl 3-(3-chloropropylsulfonylamino)-4-methylbenzoate

methyl 3-(3-chloropropylsulfonylamino)-4-methylbenzoate (PubChem CID 43654298) has the molecular formula C12H16ClNO4S and a molecular weight of 305.78 g/mol. Its IUPAC name is methyl 3-(3-chloropropylsulfonylamino)-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-(3-chloropropylsulfonylamino)-4-methylbenzoate
PubChem CID43654298
Molecular FormulaC12H16ClNO4S
Molecular Weight305.78 g/mol
Exact Mass305.05
IUPAC Namemethyl 3-(3-chloropropylsulfonylamino)-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NS(=O)(=O)CCCCl)c1
InChIInChI=1S/C12H16ClNO4S/c1-9-4-5-10(12(15)18-2)8-11(9)14-19(16,17)7-3-6-13/h4-5,8,14H,3,6-7H2,1-2H3
InChIKeyXKRFBKYSXHEQEB-UHFFFAOYSA-N
XLogP2.15
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.78
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(ethylsulfonylamino)-4-methylbenzoate
CID 6466185
methyl 3-[(4-methoxycarbonylphenyl)sulfonylamino]-4-methylbenzoate
CID 24510050
3-chloro-N-[2-methyl-5-(trifluoromethyl)phenyl]propane-1-sulfonamide
CID 66476430
methyl 4-[(3-chloropropylsulfonylamino)methyl]benzoate
CID 43654228
methyl 5-(3-chloropropylsulfonylamino)-2,4-difluorobenzoate
CID 43654285
3-chloro-N-(3-hydroxy-2,4-dimethylphenyl)propane-1-sulfonamide
CID 54877724
N'-hydroxy-3-(3-methoxypropylsulfonylamino)-4-methylbenzenecarboximidamide
CID 76994146
3-chloro-N-(2,4-dimethylphenyl)propane-1-sulfonamide
CID 43654466
methyl 2-(3-chloropropylsulfonylamino)-4-[[(Z)-octadec-9-enyl]carbamoyl]benzoate
CID 139893150
methyl 3-[(4-fluorophenyl)sulfonylamino]-4-methylbenzoate
CID 807062
methyl 4-(3-chloropropyl)-3-methylbenzoate
CID 134635129
methyl 3-[(5-tert-butyl-2-methylphenyl)sulfonylamino]-4-methylbenzoate
CID 7938266

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-chloropropylsulfonylamino)-4-methylbenzoate?
The IUPAC name of methyl 3-(3-chloropropylsulfonylamino)-4-methylbenzoate (CID 43654298) is methyl 3-(3-chloropropylsulfonylamino)-4-methylbenzoate.
What is the SMILES notation for methyl 3-(3-chloropropylsulfonylamino)-4-methylbenzoate?
The canonical SMILES for methyl 3-(3-chloropropylsulfonylamino)-4-methylbenzoate is COC(=O)c1ccc(C)c(NS(=O)(=O)CCCCl)c1.
What is the InChIKey of methyl 3-(3-chloropropylsulfonylamino)-4-methylbenzoate?
The InChIKey is XKRFBKYSXHEQEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO4S/c1-9-4-5-10(12(15)18-2)8-11(9)14-19(16,17)7-3-6-13/h4-5,8,14H,3,6-7H2,1-2H3.
What are the key properties of methyl 3-(3-chloropropylsulfonylamino)-4-methylbenzoate?
methyl 3-(3-chloropropylsulfonylamino)-4-methylbenzoate has a molecular weight of 305.78 g/mol, XLogP of 2.15, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-chloropropylsulfonylamino)-4-methylbenzoate is sourced from PubChem (CID 43654298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).