methyl 3-[(3-chloro-2-methylpropyl)sulfonylamino]-2-methylbenzoate

C13H18ClNO4S — CID 79585401

IUPACmethyl 3-[(3-chloro-2-methylpropyl)sulfonylamino]-2-methylbenzoate
SMILESCOC(=O)c1cccc(NS(=O)(=O)CC(C)CCl)c1C
InChIInChI=1S/C13H18ClNO4S/c1-9(7-14)8-20(17,18)15-12-6-4-5-11(10(12)2)13(16)19-3/h4-6,9,15H,7-8H2,1-3H3
InChIKeyZANGXNMVSBMPTM-UHFFFAOYSA-N
MW319.81 g/mol
LogP2.40
Rot. Bonds6

About methyl 3-[(3-chloro-2-methylpropyl)sulfonylamino]-2-methylbenzoate

methyl 3-[(3-chloro-2-methylpropyl)sulfonylamino]-2-methylbenzoate (PubChem CID 79585401) has the molecular formula C13H18ClNO4S and a molecular weight of 319.81 g/mol. Its IUPAC name is methyl 3-[(3-chloro-2-methylpropyl)sulfonylamino]-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[(3-chloro-2-methylpropyl)sulfonylamino]-2-methylbenzoate
PubChem CID79585401
Molecular FormulaC13H18ClNO4S
Molecular Weight319.81 g/mol
Exact Mass319.06
IUPAC Namemethyl 3-[(3-chloro-2-methylpropyl)sulfonylamino]-2-methylbenzoate
SMILESCOC(=O)c1cccc(NS(=O)(=O)CC(C)CCl)c1C
InChIInChI=1S/C13H18ClNO4S/c1-9(7-14)8-20(17,18)15-12-6-4-5-11(10(12)2)13(16)19-3/h4-6,9,15H,7-8H2,1-3H3
InChIKeyZANGXNMVSBMPTM-UHFFFAOYSA-N
XLogP2.40
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.81
LogP ≤ 52.40
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

2-[(3-chloro-2-methylpropyl)sulfonylamino]benzoic acid
CID 79585334
methyl 2-[(3-chloro-2-methylpropyl)sulfonylamino]-5-fluorobenzoate
CID 79585945
3-chloro-N-(3-hydroxy-2,4-dimethylphenyl)-2-methylpropane-1-sulfonamide
CID 79585941
2-[2-[(3-chloro-2-methylpropyl)sulfonylamino]phenyl]-N-methylacetamide
CID 79585399
methyl 3-(2-chloropropanoylamino)-2-methylbenzoate
CID 43699222
methyl 3-(2,2-dimethoxyethylamino)-2-methylbenzoate
CID 63697063
methyl 2-methyl-3-(3-methylbutanoylamino)benzoate
CID 17297258
methyl 3-(3-chloropropanoylamino)-2-methylbenzoate
CID 43699221
methyl 2-[(2-methoxycarbonylphenyl)sulfamoylmethylsulfonylamino]benzoate
CID 91721090
3-chloro-N-(4,5-dimethoxy-2-methylphenyl)-2-methylpropane-1-sulfonamide
CID 79583591
methyl 3-[(4-ethoxyphenyl)sulfonylamino]-2-methylbenzoate
CID 894262
methyl 3-[[(2R)-2-aminopropanoyl]amino]-2-methylbenzoate
CID 54996081

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-chloro-2-methylpropyl)sulfonylamino]-2-methylbenzoate?
The IUPAC name of methyl 3-[(3-chloro-2-methylpropyl)sulfonylamino]-2-methylbenzoate (CID 79585401) is methyl 3-[(3-chloro-2-methylpropyl)sulfonylamino]-2-methylbenzoate.
What is the SMILES notation for methyl 3-[(3-chloro-2-methylpropyl)sulfonylamino]-2-methylbenzoate?
The canonical SMILES for methyl 3-[(3-chloro-2-methylpropyl)sulfonylamino]-2-methylbenzoate is COC(=O)c1cccc(NS(=O)(=O)CC(C)CCl)c1C.
What is the InChIKey of methyl 3-[(3-chloro-2-methylpropyl)sulfonylamino]-2-methylbenzoate?
The InChIKey is ZANGXNMVSBMPTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO4S/c1-9(7-14)8-20(17,18)15-12-6-4-5-11(10(12)2)13(16)19-3/h4-6,9,15H,7-8H2,1-3H3.
What are the key properties of methyl 3-[(3-chloro-2-methylpropyl)sulfonylamino]-2-methylbenzoate?
methyl 3-[(3-chloro-2-methylpropyl)sulfonylamino]-2-methylbenzoate has a molecular weight of 319.81 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-chloro-2-methylpropyl)sulfonylamino]-2-methylbenzoate is sourced from PubChem (CID 79585401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).