3-methoxy-4-[(6-methyloxan-2-yl)methylsulfamoyl]benzoic acid

C15H21NO6S — CID 139020337

IUPAC3-methoxy-4-[(6-methyloxan-2-yl)methylsulfamoyl]benzoic acid
SMILESCOc1cc(C(=O)O)ccc1S(=O)(=O)NCC1CCCC(C)O1
InChIInChI=1S/C15H21NO6S/c1-10-4-3-5-12(22-10)9-16-23(19,20)14-7-6-11(15(17)18)8-13(14)21-2/h6-8,10,12,16H,3-5,9H2,1-2H3,(H,17,18)
InChIKeySIQSWGPRTCCNSJ-UHFFFAOYSA-N
MW343.40 g/mol
LogP1.63
Rot. Bonds6

About 3-methoxy-4-[(6-methyloxan-2-yl)methylsulfamoyl]benzoic acid

3-methoxy-4-[(6-methyloxan-2-yl)methylsulfamoyl]benzoic acid (PubChem CID 139020337) has the molecular formula C15H21NO6S and a molecular weight of 343.40 g/mol. Its IUPAC name is 3-methoxy-4-[(6-methyloxan-2-yl)methylsulfamoyl]benzoic acid.

Molecular Properties

Compound Name3-methoxy-4-[(6-methyloxan-2-yl)methylsulfamoyl]benzoic acid
PubChem CID139020337
Molecular FormulaC15H21NO6S
Molecular Weight343.40 g/mol
Exact Mass343.11
IUPAC Name3-methoxy-4-[(6-methyloxan-2-yl)methylsulfamoyl]benzoic acid
SMILESCOc1cc(C(=O)O)ccc1S(=O)(=O)NCC1CCCC(C)O1
InChIInChI=1S/C15H21NO6S/c1-10-4-3-5-12(22-10)9-16-23(19,20)14-7-6-11(15(17)18)8-13(14)21-2/h6-8,10,12,16H,3-5,9H2,1-2H3,(H,17,18)
InChIKeySIQSWGPRTCCNSJ-UHFFFAOYSA-N
XLogP1.63
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(cyclopentylsulfamoyl)-3-methoxybenzoic acid
CID 102694641
3-(cyclopropylmethylsulfamoyl)-4-methoxybenzoic acid
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4-[(1-hydroxycyclobutyl)methylsulfamoyl]-3-methoxybenzoic acid
CID 102695513
3-methoxy-4-(prop-2-ynylsulfamoyl)benzoic acid
CID 102694677
4-(4-hydroxybutylsulfamoyl)-3-methoxybenzoic acid
CID 106840483
4-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl]-3-methoxybenzoic acid
CID 102695239
4-(3-hydroxybutylsulfamoyl)-3-methoxybenzoic acid
CID 102695016
4-(2-methoxyethylamino)-3-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoic acid
CID 99979861
3-methoxy-4-[(2,4,5-trimethyloxolan-3-yl)sulfamoyl]benzoic acid
CID 146107866
3-methoxy-4-[(1-methylcyclopropyl)sulfamoyl]benzoic acid
CID 102695439
3-methoxy-4-(thian-4-ylsulfamoyl)benzoic acid
CID 102695480

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[(6-methyloxan-2-yl)methylsulfamoyl]benzoic acid?
The IUPAC name of 3-methoxy-4-[(6-methyloxan-2-yl)methylsulfamoyl]benzoic acid (CID 139020337) is 3-methoxy-4-[(6-methyloxan-2-yl)methylsulfamoyl]benzoic acid.
What is the SMILES notation for 3-methoxy-4-[(6-methyloxan-2-yl)methylsulfamoyl]benzoic acid?
The canonical SMILES for 3-methoxy-4-[(6-methyloxan-2-yl)methylsulfamoyl]benzoic acid is COc1cc(C(=O)O)ccc1S(=O)(=O)NCC1CCCC(C)O1.
What is the InChIKey of 3-methoxy-4-[(6-methyloxan-2-yl)methylsulfamoyl]benzoic acid?
The InChIKey is SIQSWGPRTCCNSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO6S/c1-10-4-3-5-12(22-10)9-16-23(19,20)14-7-6-11(15(17)18)8-13(14)21-2/h6-8,10,12,16H,3-5,9H2,1-2H3,(H,17,18).
What are the key properties of 3-methoxy-4-[(6-methyloxan-2-yl)methylsulfamoyl]benzoic acid?
3-methoxy-4-[(6-methyloxan-2-yl)methylsulfamoyl]benzoic acid has a molecular weight of 343.40 g/mol, XLogP of 1.63, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[(6-methyloxan-2-yl)methylsulfamoyl]benzoic acid is sourced from PubChem (CID 139020337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).