2-chloro-4-[methyl-[(2-methyloxolan-2-yl)methyl]sulfamoyl]benzoic acid

C14H18ClNO5S — CID 166289175

IUPAC2-chloro-4-[methyl-[(2-methyloxolan-2-yl)methyl]sulfamoyl]benzoic acid
SMILESCN(CC1(C)CCCO1)S(=O)(=O)c1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C14H18ClNO5S/c1-14(6-3-7-21-14)9-16(2)22(19,20)10-4-5-11(13(17)18)12(15)8-10/h4-5,8H,3,6-7,9H2,1-2H3,(H,17,18)
InChIKeyOZNZMCKHLOMHFQ-UHFFFAOYSA-N
MW347.82 g/mol
LogP2.23
Rot. Bonds5

About 2-chloro-4-[methyl-[(2-methyloxolan-2-yl)methyl]sulfamoyl]benzoic acid

2-chloro-4-[methyl-[(2-methyloxolan-2-yl)methyl]sulfamoyl]benzoic acid (PubChem CID 166289175) has the molecular formula C14H18ClNO5S and a molecular weight of 347.82 g/mol. Its IUPAC name is 2-chloro-4-[methyl-[(2-methyloxolan-2-yl)methyl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-[methyl-[(2-methyloxolan-2-yl)methyl]sulfamoyl]benzoic acid
PubChem CID166289175
Molecular FormulaC14H18ClNO5S
Molecular Weight347.82 g/mol
Exact Mass347.06
IUPAC Name2-chloro-4-[methyl-[(2-methyloxolan-2-yl)methyl]sulfamoyl]benzoic acid
SMILESCN(CC1(C)CCCO1)S(=O)(=O)c1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C14H18ClNO5S/c1-14(6-3-7-21-14)9-16(2)22(19,20)10-4-5-11(13(17)18)12(15)8-10/h4-5,8H,3,6-7,9H2,1-2H3,(H,17,18)
InChIKeyOZNZMCKHLOMHFQ-UHFFFAOYSA-N
XLogP2.23
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.82
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-4-[(2-methyloxolan-2-yl)methylsulfamoyl]benzoic acid
CID 107090178
2-chloro-4-[2,2-dimethylpropyl(methyl)sulfamoyl]benzoic acid
CID 107090039
2-chloro-4-[methyl-[3-(methylamino)propyl]sulfamoyl]benzoic acid
CID 107090182
2-chloro-4-[[2-(ethylamino)-2-oxoethyl]-methylsulfamoyl]benzoic acid
CID 107089967
2-chloro-4-[methyl(pent-4-enyl)sulfamoyl]benzoic acid
CID 104654967
2-chloro-4-[1-cyclopropylethyl(methyl)sulfamoyl]benzoic acid
CID 104656448
2-chloro-4-[ethyl(2-methylprop-2-enyl)sulfamoyl]benzoic acid
CID 104654355
2-chloro-4-[2-(dimethylamino)-2-oxoethyl]sulfonylbenzoic acid
CID 107090472
4-[(2-amino-2-oxoethyl)-propan-2-ylsulfamoyl]-2-chlorobenzoic acid
CID 107089932
2-chloro-4-[(3-methyloxetan-3-yl)methylsulfamoyl]benzoic acid
CID 107090177
2-chloro-5-(dimethylsulfamoyl)benzoic acid
CID 2324784
3-chloro-N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-N,4-dimethylbenzenesulfonamide
CID 131941299

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[methyl-[(2-methyloxolan-2-yl)methyl]sulfamoyl]benzoic acid?
The IUPAC name of 2-chloro-4-[methyl-[(2-methyloxolan-2-yl)methyl]sulfamoyl]benzoic acid (CID 166289175) is 2-chloro-4-[methyl-[(2-methyloxolan-2-yl)methyl]sulfamoyl]benzoic acid.
What is the SMILES notation for 2-chloro-4-[methyl-[(2-methyloxolan-2-yl)methyl]sulfamoyl]benzoic acid?
The canonical SMILES for 2-chloro-4-[methyl-[(2-methyloxolan-2-yl)methyl]sulfamoyl]benzoic acid is CN(CC1(C)CCCO1)S(=O)(=O)c1ccc(C(=O)O)c(Cl)c1.
What is the InChIKey of 2-chloro-4-[methyl-[(2-methyloxolan-2-yl)methyl]sulfamoyl]benzoic acid?
The InChIKey is OZNZMCKHLOMHFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO5S/c1-14(6-3-7-21-14)9-16(2)22(19,20)10-4-5-11(13(17)18)12(15)8-10/h4-5,8H,3,6-7,9H2,1-2H3,(H,17,18).
What are the key properties of 2-chloro-4-[methyl-[(2-methyloxolan-2-yl)methyl]sulfamoyl]benzoic acid?
2-chloro-4-[methyl-[(2-methyloxolan-2-yl)methyl]sulfamoyl]benzoic acid has a molecular weight of 347.82 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[methyl-[(2-methyloxolan-2-yl)methyl]sulfamoyl]benzoic acid is sourced from PubChem (CID 166289175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).