3-(furan-2-ylmethylsulfamoyl)-4-(propan-2-ylamino)benzoic acid

C15H18N2O5S — CID 99979635

IUPAC3-(furan-2-ylmethylsulfamoyl)-4-(propan-2-ylamino)benzoic acid
SMILESCC(C)Nc1ccc(C(=O)O)cc1S(=O)(=O)NCc1ccco1
InChIInChI=1S/C15H18N2O5S/c1-10(2)17-13-6-5-11(15(18)19)8-14(13)23(20,21)16-9-12-4-3-7-22-12/h3-8,10,16-17H,9H2,1-2H3,(H,18,19)
InChIKeyHVEAYODLENMHAR-UHFFFAOYSA-N
MW338.39 g/mol
LogP2.28
Rot. Bonds7

About 3-(furan-2-ylmethylsulfamoyl)-4-(propan-2-ylamino)benzoic acid

3-(furan-2-ylmethylsulfamoyl)-4-(propan-2-ylamino)benzoic acid (PubChem CID 99979635) has the molecular formula C15H18N2O5S and a molecular weight of 338.39 g/mol. Its IUPAC name is 3-(furan-2-ylmethylsulfamoyl)-4-(propan-2-ylamino)benzoic acid.

Molecular Properties

Compound Name3-(furan-2-ylmethylsulfamoyl)-4-(propan-2-ylamino)benzoic acid
PubChem CID99979635
Molecular FormulaC15H18N2O5S
Molecular Weight338.39 g/mol
Exact Mass338.09
IUPAC Name3-(furan-2-ylmethylsulfamoyl)-4-(propan-2-ylamino)benzoic acid
SMILESCC(C)Nc1ccc(C(=O)O)cc1S(=O)(=O)NCc1ccco1
InChIInChI=1S/C15H18N2O5S/c1-10(2)17-13-6-5-11(15(18)19)8-14(13)23(20,21)16-9-12-4-3-7-22-12/h3-8,10,16-17H,9H2,1-2H3,(H,18,19)
InChIKeyHVEAYODLENMHAR-UHFFFAOYSA-N
XLogP2.28
TPSA108.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-(furan-2-ylmethylsulfamoyl)-4-(2-methoxyethylamino)benzoic acid
CID 99979694
3-(furan-2-ylmethylsulfamoyl)-4-(3-hydroxypropylamino)benzoic acid
CID 99979688
4-(furan-2-ylmethylamino)-3-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzoic acid
CID 99979922
3-(furan-2-ylmethylsulfamoyl)benzoic acid
CID 972732
3-(phenylsulfamoyl)-4-(propan-2-ylamino)benzoic acid
CID 99980018
3-(benzylsulfamoyl)-4-[[(1S)-1-phenylethyl]amino]benzoic acid
CID 99979027
5-acetyl-N-(furan-2-ylmethyl)-2-methoxybenzenesulfonamide
CID 39445497
3-(benzylsulfamoyl)-4-[[(2S)-1-methoxypropan-2-yl]amino]benzoic acid
CID 99979084
3-[2-(4-methoxyphenyl)ethylsulfamoyl]-4-(propan-2-ylamino)benzoic acid
CID 99979401
4-(butan-2-ylamino)-3-(2-hydroxyethylsulfamoyl)benzoic acid
CID 132650655
3-amino-4-[1-(furan-2-yl)propan-2-ylamino]benzoic acid
CID 61471368
4-[1-(furan-2-yl)propan-2-ylamino]-3-methylbenzoic acid
CID 62709297

Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-ylmethylsulfamoyl)-4-(propan-2-ylamino)benzoic acid?
The IUPAC name of 3-(furan-2-ylmethylsulfamoyl)-4-(propan-2-ylamino)benzoic acid (CID 99979635) is 3-(furan-2-ylmethylsulfamoyl)-4-(propan-2-ylamino)benzoic acid.
What is the SMILES notation for 3-(furan-2-ylmethylsulfamoyl)-4-(propan-2-ylamino)benzoic acid?
The canonical SMILES for 3-(furan-2-ylmethylsulfamoyl)-4-(propan-2-ylamino)benzoic acid is CC(C)Nc1ccc(C(=O)O)cc1S(=O)(=O)NCc1ccco1.
What is the InChIKey of 3-(furan-2-ylmethylsulfamoyl)-4-(propan-2-ylamino)benzoic acid?
The InChIKey is HVEAYODLENMHAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O5S/c1-10(2)17-13-6-5-11(15(18)19)8-14(13)23(20,21)16-9-12-4-3-7-22-12/h3-8,10,16-17H,9H2,1-2H3,(H,18,19).
What are the key properties of 3-(furan-2-ylmethylsulfamoyl)-4-(propan-2-ylamino)benzoic acid?
3-(furan-2-ylmethylsulfamoyl)-4-(propan-2-ylamino)benzoic acid has a molecular weight of 338.39 g/mol, XLogP of 2.28, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-ylmethylsulfamoyl)-4-(propan-2-ylamino)benzoic acid is sourced from PubChem (CID 99979635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).