3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-4-methoxybenzoic acid

C16H15NO7S — CID 45413467

IUPAC3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1S(=O)(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C16H15NO7S/c1-22-13-5-3-11(16(18)19)7-15(13)25(20,21)17-8-10-2-4-12-14(6-10)24-9-23-12/h2-7,17H,8-9H2,1H3,(H,18,19)
InChIKeyNFNRVJQKGHGFTQ-UHFFFAOYSA-N
MW365.36 g/mol
LogP1.60
Rot. Bonds6

About 3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-4-methoxybenzoic acid

3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-4-methoxybenzoic acid (PubChem CID 45413467) has the molecular formula C16H15NO7S and a molecular weight of 365.36 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-4-methoxybenzoic acid.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-4-methoxybenzoic acid
PubChem CID45413467
Molecular FormulaC16H15NO7S
Molecular Weight365.36 g/mol
Exact Mass365.06
IUPAC Name3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1S(=O)(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C16H15NO7S/c1-22-13-5-3-11(16(18)19)7-15(13)25(20,21)17-8-10-2-4-12-14(6-10)24-9-23-12/h2-7,17H,8-9H2,1H3,(H,18,19)
InChIKeyNFNRVJQKGHGFTQ-UHFFFAOYSA-N
XLogP1.60
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.36
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-N,3-N-bis(1,3-benzodioxol-5-ylmethyl)-4,6-dimethoxybenzene-1,3-disulfonamide
CID 43845502
N-(1,3-benzodioxol-5-ylmethyl)-2-methoxybenzenesulfonamide
CID 51169759
3-(benzylsulfamoyl)-4-methoxybenzoic acid
CID 693909
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methoxy-3-(2-methoxyethylsulfamoyl)benzamide
CID 24543766
3-(cyclopropylmethylsulfamoyl)-4-methoxybenzoic acid
CID 28511770
3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-4-fluorobenzoate
CID 9160469
N-(1,3-benzodioxol-5-ylmethyl)-5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-2-methoxybenzenesulfonamide
CID 46296331
3-(2,2-dimethylpropylsulfamoyl)-4-methoxybenzoic acid
CID 61168021
4-methoxy-3-(thiophen-2-ylmethylsulfamoyl)benzoic acid
CID 43242507
N-[2-(1,3-benzodioxol-5-yl)ethyl]-5-chloro-2-methoxybenzenesulfonamide
CID 110601266
N-(1,3-benzodioxol-5-ylmethyl)-5-bromo-2-ethoxybenzenesulfonamide
CID 1294409
N-(1,3-benzodioxol-5-ylmethyl)-3,4-dimethoxybenzamide
CID 670515

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-4-methoxybenzoic acid?
The IUPAC name of 3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-4-methoxybenzoic acid (CID 45413467) is 3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-4-methoxybenzoic acid.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-4-methoxybenzoic acid?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-4-methoxybenzoic acid is COc1ccc(C(=O)O)cc1S(=O)(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-4-methoxybenzoic acid?
The InChIKey is NFNRVJQKGHGFTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO7S/c1-22-13-5-3-11(16(18)19)7-15(13)25(20,21)17-8-10-2-4-12-14(6-10)24-9-23-12/h2-7,17H,8-9H2,1H3,(H,18,19).
What are the key properties of 3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-4-methoxybenzoic acid?
3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-4-methoxybenzoic acid has a molecular weight of 365.36 g/mol, XLogP of 1.60, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-4-methoxybenzoic acid is sourced from PubChem (CID 45413467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).