4-butyl-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid

C16H20N2O5S — CID 21499397

IUPAC4-butyl-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid
SMILESCCCCc1cc(NCc2ccco2)c(C(=O)O)cc1S(N)(=O)=O
InChIInChI=1S/C16H20N2O5S/c1-2-3-5-11-8-14(18-10-12-6-4-7-23-12)13(16(19)20)9-15(11)24(17,21)22/h4,6-9,18H,2-3,5,10H2,1H3,(H,19,20)(H2,17,21,22)
InChIKeySGGDMYSVHNCCJQ-UHFFFAOYSA-N
MW352.41 g/mol
LogP2.58
Rot. Bonds8

About 4-butyl-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid

4-butyl-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid (PubChem CID 21499397) has the molecular formula C16H20N2O5S and a molecular weight of 352.41 g/mol. Its IUPAC name is 4-butyl-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid.

Molecular Properties

Compound Name4-butyl-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid
PubChem CID21499397
Molecular FormulaC16H20N2O5S
Molecular Weight352.41 g/mol
Exact Mass352.11
IUPAC Name4-butyl-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid
SMILESCCCCc1cc(NCc2ccco2)c(C(=O)O)cc1S(N)(=O)=O
InChIInChI=1S/C16H20N2O5S/c1-2-3-5-11-8-14(18-10-12-6-4-7-23-12)13(16(19)20)9-15(11)24(17,21)22/h4,6-9,18H,2-3,5,10H2,1H3,(H,19,20)(H2,17,21,22)
InChIKeySGGDMYSVHNCCJQ-UHFFFAOYSA-N
XLogP2.58
TPSA122.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid?
The IUPAC name of 4-butyl-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid (CID 21499397) is 4-butyl-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid.
What is the SMILES notation for 4-butyl-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid?
The canonical SMILES for 4-butyl-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid is CCCCc1cc(NCc2ccco2)c(C(=O)O)cc1S(N)(=O)=O.
What is the InChIKey of 4-butyl-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid?
The InChIKey is SGGDMYSVHNCCJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O5S/c1-2-3-5-11-8-14(18-10-12-6-4-7-23-12)13(16(19)20)9-15(11)24(17,21)22/h4,6-9,18H,2-3,5,10H2,1H3,(H,19,20)(H2,17,21,22).
What are the key properties of 4-butyl-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid?
4-butyl-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid has a molecular weight of 352.41 g/mol, XLogP of 2.58, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid is sourced from PubChem (CID 21499397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).