methyl 3-chloro-4-(oxan-3-ylmethylsulfamoyl)benzoate

C14H18ClNO5S — CID 51107342

IUPACmethyl 3-chloro-4-(oxan-3-ylmethylsulfamoyl)benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)NCC2CCCOC2)c(Cl)c1
InChIInChI=1S/C14H18ClNO5S/c1-20-14(17)11-4-5-13(12(15)7-11)22(18,19)16-8-10-3-2-6-21-9-10/h4-5,7,10,16H,2-3,6,8-9H2,1H3
InChIKeyPNYAHHLUHLEGMC-UHFFFAOYSA-N
MW347.82 g/mol
LogP1.83
Rot. Bonds5

About methyl 3-chloro-4-(oxan-3-ylmethylsulfamoyl)benzoate

methyl 3-chloro-4-(oxan-3-ylmethylsulfamoyl)benzoate (PubChem CID 51107342) has the molecular formula C14H18ClNO5S and a molecular weight of 347.82 g/mol. Its IUPAC name is methyl 3-chloro-4-(oxan-3-ylmethylsulfamoyl)benzoate.

Molecular Properties

Compound Namemethyl 3-chloro-4-(oxan-3-ylmethylsulfamoyl)benzoate
PubChem CID51107342
Molecular FormulaC14H18ClNO5S
Molecular Weight347.82 g/mol
Exact Mass347.06
IUPAC Namemethyl 3-chloro-4-(oxan-3-ylmethylsulfamoyl)benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)NCC2CCCOC2)c(Cl)c1
InChIInChI=1S/C14H18ClNO5S/c1-20-14(17)11-4-5-13(12(15)7-11)22(18,19)16-8-10-3-2-6-21-9-10/h4-5,7,10,16H,2-3,6,8-9H2,1H3
InChIKeyPNYAHHLUHLEGMC-UHFFFAOYSA-N
XLogP1.83
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.82
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-chloro-4-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzoate
CID 94812444
methyl 3-chloro-4-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoate
CID 94812443
4-chloro-3-(oxan-3-ylmethylsulfamoyl)benzenecarbothioamide
CID 80696165
methyl 3-chloro-4-[[(1R)-1-[(2R)-oxolan-2-yl]ethyl]sulfamoyl]benzoate
CID 94812176
4-acetyl-N-(oxan-3-ylmethyl)benzenesulfonamide
CID 47320408
4-[[(3S)-oxan-3-yl]methylsulfamoyl]benzoic acid
CID 51892056
5-methyl-4-(oxan-3-ylmethylsulfamoyl)furan-2-carboxylic acid
CID 62804859
methyl 3-chloro-4-[2-(methylamino)ethylsulfamoyl]benzoate;hydrochloride
CID 119973152
methyl 4-[2-(oxan-3-ylmethylamino)-2-oxoethyl]benzoate
CID 122151417
methyl 4-[2-[[(3R)-oxan-3-yl]methylamino]-2-oxoethyl]benzoate
CID 125144263
methyl 4-(3-aminopropylsulfamoyl)-3-chlorobenzoate
CID 119962169
methyl 3-chloro-4-[(5-methyl-1,2-oxazol-3-yl)methylsulfamoyl]benzoate
CID 51107350

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-4-(oxan-3-ylmethylsulfamoyl)benzoate?
The IUPAC name of methyl 3-chloro-4-(oxan-3-ylmethylsulfamoyl)benzoate (CID 51107342) is methyl 3-chloro-4-(oxan-3-ylmethylsulfamoyl)benzoate.
What is the SMILES notation for methyl 3-chloro-4-(oxan-3-ylmethylsulfamoyl)benzoate?
The canonical SMILES for methyl 3-chloro-4-(oxan-3-ylmethylsulfamoyl)benzoate is COC(=O)c1ccc(S(=O)(=O)NCC2CCCOC2)c(Cl)c1.
What is the InChIKey of methyl 3-chloro-4-(oxan-3-ylmethylsulfamoyl)benzoate?
The InChIKey is PNYAHHLUHLEGMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO5S/c1-20-14(17)11-4-5-13(12(15)7-11)22(18,19)16-8-10-3-2-6-21-9-10/h4-5,7,10,16H,2-3,6,8-9H2,1H3.
What are the key properties of methyl 3-chloro-4-(oxan-3-ylmethylsulfamoyl)benzoate?
methyl 3-chloro-4-(oxan-3-ylmethylsulfamoyl)benzoate has a molecular weight of 347.82 g/mol, XLogP of 1.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-4-(oxan-3-ylmethylsulfamoyl)benzoate is sourced from PubChem (CID 51107342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).