3-[butyl(methyl)amino]-4-(furan-3-yl)-5-sulfamoylbenzoic acid

C16H20N2O5S — CID 91407573

IUPAC3-[butyl(methyl)amino]-4-(furan-3-yl)-5-sulfamoylbenzoic acid
SMILESCCCCN(C)c1cc(C(=O)O)cc(S(N)(=O)=O)c1-c1ccoc1
InChIInChI=1S/C16H20N2O5S/c1-3-4-6-18(2)13-8-12(16(19)20)9-14(24(17,21)22)15(13)11-5-7-23-10-11/h5,7-10H,3-4,6H2,1-2H3,(H,19,20)(H2,17,21,22)
InChIKeyVJAVDRZIJOZKDF-UHFFFAOYSA-N
MW352.41 g/mol
LogP2.53
Rot. Bonds7

About 3-[butyl(methyl)amino]-4-(furan-3-yl)-5-sulfamoylbenzoic acid

3-[butyl(methyl)amino]-4-(furan-3-yl)-5-sulfamoylbenzoic acid (PubChem CID 91407573) has the molecular formula C16H20N2O5S and a molecular weight of 352.41 g/mol. Its IUPAC name is 3-[butyl(methyl)amino]-4-(furan-3-yl)-5-sulfamoylbenzoic acid.

Molecular Properties

Compound Name3-[butyl(methyl)amino]-4-(furan-3-yl)-5-sulfamoylbenzoic acid
PubChem CID91407573
Molecular FormulaC16H20N2O5S
Molecular Weight352.41 g/mol
Exact Mass352.11
IUPAC Name3-[butyl(methyl)amino]-4-(furan-3-yl)-5-sulfamoylbenzoic acid
SMILESCCCCN(C)c1cc(C(=O)O)cc(S(N)(=O)=O)c1-c1ccoc1
InChIInChI=1S/C16H20N2O5S/c1-3-4-6-18(2)13-8-12(16(19)20)9-14(24(17,21)22)15(13)11-5-7-23-10-11/h5,7-10H,3-4,6H2,1-2H3,(H,19,20)(H2,17,21,22)
InChIKeyVJAVDRZIJOZKDF-UHFFFAOYSA-N
XLogP2.53
TPSA113.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(Furan-3-ylmethylamino)-5-sulfamoyl-4-(trifluoromethyl)benzoic acid
CID 154194276
3-(2,5-Dimethylpyrrolidin-1-yl)-4-(4-methoxyphenyl)-5-sulfamoylbenzoic acid
CID 20432678
4-[(4-Methoxyphenyl)methyl]-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid
CID 21312189
4-[(4-Methoxyphenyl)methyl]-3-(3-methylpyrrolidin-1-yl)-5-sulfamoylbenzoic acid
CID 21312214
4-Benzyl-2-(furan-3-ylmethylamino)-5-sulfamoylbenzoic acid
CID 21499075
4-Ethyl-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid
CID 21499396
4-Butyl-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid
CID 21499397
4-Butyl-2-[1-(furan-2-yl)ethylamino]-5-sulfamoylbenzoic acid
CID 21499399
2-(Furan-2-ylmethylamino)-4-propan-2-yl-5-sulfamoylbenzoic acid
CID 21499401
3-(Furan-3-ylmethylamino)-4-phenyl-5-sulfamoylbenzoic acid
CID 21535439
3-(Furan-2-ylmethylamino)-4-phenyl-5-sulfamoylbenzoic acid
CID 21546839
2-[4-(furan-3-yl)-2-(methylamino)phenyl]-N-propylpropane-2-sulfonamide
CID 53701448

Frequently Asked Questions

What is the IUPAC name of 3-[butyl(methyl)amino]-4-(furan-3-yl)-5-sulfamoylbenzoic acid?
The IUPAC name of 3-[butyl(methyl)amino]-4-(furan-3-yl)-5-sulfamoylbenzoic acid (CID 91407573) is 3-[butyl(methyl)amino]-4-(furan-3-yl)-5-sulfamoylbenzoic acid.
What is the SMILES notation for 3-[butyl(methyl)amino]-4-(furan-3-yl)-5-sulfamoylbenzoic acid?
The canonical SMILES for 3-[butyl(methyl)amino]-4-(furan-3-yl)-5-sulfamoylbenzoic acid is CCCCN(C)c1cc(C(=O)O)cc(S(N)(=O)=O)c1-c1ccoc1.
What is the InChIKey of 3-[butyl(methyl)amino]-4-(furan-3-yl)-5-sulfamoylbenzoic acid?
The InChIKey is VJAVDRZIJOZKDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O5S/c1-3-4-6-18(2)13-8-12(16(19)20)9-14(24(17,21)22)15(13)11-5-7-23-10-11/h5,7-10H,3-4,6H2,1-2H3,(H,19,20)(H2,17,21,22).
What are the key properties of 3-[butyl(methyl)amino]-4-(furan-3-yl)-5-sulfamoylbenzoic acid?
3-[butyl(methyl)amino]-4-(furan-3-yl)-5-sulfamoylbenzoic acid has a molecular weight of 352.41 g/mol, XLogP of 2.53, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[butyl(methyl)amino]-4-(furan-3-yl)-5-sulfamoylbenzoic acid is sourced from PubChem (CID 91407573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).