5-chloro-2-methyl-3-[methyl-[[(3R)-oxolan-3-yl]methyl]sulfamoyl]benzoic acid

C14H18ClNO5S — CID 100688470

IUPAC5-chloro-2-methyl-3-[methyl-[[(3R)-oxolan-3-yl]methyl]sulfamoyl]benzoic acid
SMILESCc1c(C(=O)O)cc(Cl)cc1S(=O)(=O)N(C)C[C@H]1CCOC1
InChIInChI=1S/C14H18ClNO5S/c1-9-12(14(17)18)5-11(15)6-13(9)22(19,20)16(2)7-10-3-4-21-8-10/h5-6,10H,3-4,7-8H2,1-2H3,(H,17,18)/t10-/m1/s1
InChIKeyJLTAELXHZDHARL-SNVBAGLBSA-N
MW347.82 g/mol
LogP2.00
Rot. Bonds5

About 5-chloro-2-methyl-3-[methyl-[[(3R)-oxolan-3-yl]methyl]sulfamoyl]benzoic acid

5-chloro-2-methyl-3-[methyl-[[(3R)-oxolan-3-yl]methyl]sulfamoyl]benzoic acid (PubChem CID 100688470) has the molecular formula C14H18ClNO5S and a molecular weight of 347.82 g/mol. Its IUPAC name is 5-chloro-2-methyl-3-[methyl-[[(3R)-oxolan-3-yl]methyl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name5-chloro-2-methyl-3-[methyl-[[(3R)-oxolan-3-yl]methyl]sulfamoyl]benzoic acid
PubChem CID100688470
Molecular FormulaC14H18ClNO5S
Molecular Weight347.82 g/mol
Exact Mass347.06
IUPAC Name5-chloro-2-methyl-3-[methyl-[[(3R)-oxolan-3-yl]methyl]sulfamoyl]benzoic acid
SMILESCc1c(C(=O)O)cc(Cl)cc1S(=O)(=O)N(C)C[C@H]1CCOC1
InChIInChI=1S/C14H18ClNO5S/c1-9-12(14(17)18)5-11(15)6-13(9)22(19,20)16(2)7-10-3-4-21-8-10/h5-6,10H,3-4,7-8H2,1-2H3,(H,17,18)/t10-/m1/s1
InChIKeyJLTAELXHZDHARL-SNVBAGLBSA-N
XLogP2.00
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 ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-2-methyl-3-(oxolan-3-ylmethylsulfamoyl)benzoic acid
CID 82875290
3-[butyl(methyl)sulfamoyl]-5-chloro-2-methylbenzoic acid
CID 82883566
2-bromo-N,5-dimethyl-N-[[(3R)-oxolan-3-yl]methyl]benzenesulfonamide
CID 97330561
2,5-difluoro-N-methyl-N-(oxolan-3-ylmethyl)benzenesulfonamide
CID 102554956
5-chloro-3-[cyclopropyl(propyl)sulfamoyl]-2-methylbenzoic acid
CID 82875154
5-fluoro-N,2-dimethyl-N-(oxolan-3-ylmethyl)benzenesulfonamide
CID 110875822
5-chloro-N-methyl-N-(oxolan-3-ylmethyl)-1-benzothiophene-3-sulfonamide
CID 71975871
5-chloro-3-(2-cyclopropylethylsulfonyl)-2-methylbenzoic acid
CID 82891153
3-amino-N,2,5-trimethyl-N-(oxan-3-ylmethyl)benzenesulfonamide
CID 79884606
2-ethyl-N-methyl-N-(oxolan-3-ylmethyl)benzenesulfonamide
CID 91915494
2-bromo-N-methyl-N-(oxolan-3-ylmethyl)benzenesulfonamide
CID 91915497
5-chloro-2-methyl-3-morpholin-4-ylsulfonylbenzoic acid
CID 82883717

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methyl-3-[methyl-[[(3R)-oxolan-3-yl]methyl]sulfamoyl]benzoic acid?
The IUPAC name of 5-chloro-2-methyl-3-[methyl-[[(3R)-oxolan-3-yl]methyl]sulfamoyl]benzoic acid (CID 100688470) is 5-chloro-2-methyl-3-[methyl-[[(3R)-oxolan-3-yl]methyl]sulfamoyl]benzoic acid.
What is the SMILES notation for 5-chloro-2-methyl-3-[methyl-[[(3R)-oxolan-3-yl]methyl]sulfamoyl]benzoic acid?
The canonical SMILES for 5-chloro-2-methyl-3-[methyl-[[(3R)-oxolan-3-yl]methyl]sulfamoyl]benzoic acid is Cc1c(C(=O)O)cc(Cl)cc1S(=O)(=O)N(C)C[C@H]1CCOC1.
What is the InChIKey of 5-chloro-2-methyl-3-[methyl-[[(3R)-oxolan-3-yl]methyl]sulfamoyl]benzoic acid?
The InChIKey is JLTAELXHZDHARL-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H18ClNO5S/c1-9-12(14(17)18)5-11(15)6-13(9)22(19,20)16(2)7-10-3-4-21-8-10/h5-6,10H,3-4,7-8H2,1-2H3,(H,17,18)/t10-/m1/s1.
What are the key properties of 5-chloro-2-methyl-3-[methyl-[[(3R)-oxolan-3-yl]methyl]sulfamoyl]benzoic acid?
5-chloro-2-methyl-3-[methyl-[[(3R)-oxolan-3-yl]methyl]sulfamoyl]benzoic acid has a molecular weight of 347.82 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methyl-3-[methyl-[[(3R)-oxolan-3-yl]methyl]sulfamoyl]benzoic acid is sourced from PubChem (CID 100688470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).