2-[2-[ethyl(propyl)amino]ethyl]-4-sulfamoylbenzoic acid

C14H22N2O4S — CID 68597696

IUPAC2-[2-[ethyl(propyl)amino]ethyl]-4-sulfamoylbenzoic acid
SMILESCCCN(CC)CCc1cc(S(N)(=O)=O)ccc1C(=O)O
InChIInChI=1S/C14H22N2O4S/c1-3-8-16(4-2)9-7-11-10-12(21(15,19)20)5-6-13(11)14(17)18/h5-6,10H,3-4,7-9H2,1-2H3,(H,17,18)(H2,15,19,20)
InChIKeyDVHJYXNNQBEBQI-UHFFFAOYSA-N
MW314.41 g/mol
LogP1.31
Rot. Bonds8

About 2-[2-[ethyl(propyl)amino]ethyl]-4-sulfamoylbenzoic acid

2-[2-[ethyl(propyl)amino]ethyl]-4-sulfamoylbenzoic acid (PubChem CID 68597696) has the molecular formula C14H22N2O4S and a molecular weight of 314.41 g/mol. Its IUPAC name is 2-[2-[ethyl(propyl)amino]ethyl]-4-sulfamoylbenzoic acid.

Molecular Properties

Compound Name2-[2-[ethyl(propyl)amino]ethyl]-4-sulfamoylbenzoic acid
PubChem CID68597696
Molecular FormulaC14H22N2O4S
Molecular Weight314.41 g/mol
Exact Mass314.13
IUPAC Name2-[2-[ethyl(propyl)amino]ethyl]-4-sulfamoylbenzoic acid
SMILESCCCN(CC)CCc1cc(S(N)(=O)=O)ccc1C(=O)O
InChIInChI=1S/C14H22N2O4S/c1-3-8-16(4-2)9-7-11-10-12(21(15,19)20)5-6-13(11)14(17)18/h5-6,10H,3-4,7-9H2,1-2H3,(H,17,18)(H2,15,19,20)
InChIKeyDVHJYXNNQBEBQI-UHFFFAOYSA-N
XLogP1.31
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-ethyl-4-sulfamoylbenzoic acid
CID 68595259
2-butyl-4-(3-butyl-4-carboxyphenyl)sulfonylbenzoic acid
CID 69117543
2,4-disulfamoylbenzoic acid
CID 70122290
2-bromo-5-[2-(diethylamino)ethylsulfonyl]benzoic acid
CID 43140621
4-(dipropylsulfamoyl)-2-[2-[(4-methylphenyl)sulfonylamino]ethyl]benzoic acid
CID 146167846
2-hexoxy-5-sulfamoylbenzoic acid
CID 43322679
2-(butan-2-ylamino)-5-sulfamoylbenzoic acid
CID 43088437
4-(diethylsulfamoyl)-2-hydroxybenzoic acid
CID 23009711
2-carboxyphenolate;N,N-diethylpropan-1-amine
CID 54677140
2-bromo-N-propan-2-yl-N-propyl-5-sulfamoylbenzamide
CID 65388515
2-bromo-5-[methyl(propyl)sulfamoyl]benzoic acid
CID 43271131
2-bromo-5-(dipropylsulfamoyl)benzoic acid
CID 43216890

Frequently Asked Questions

What is the IUPAC name of 2-[2-[ethyl(propyl)amino]ethyl]-4-sulfamoylbenzoic acid?
The IUPAC name of 2-[2-[ethyl(propyl)amino]ethyl]-4-sulfamoylbenzoic acid (CID 68597696) is 2-[2-[ethyl(propyl)amino]ethyl]-4-sulfamoylbenzoic acid.
What is the SMILES notation for 2-[2-[ethyl(propyl)amino]ethyl]-4-sulfamoylbenzoic acid?
The canonical SMILES for 2-[2-[ethyl(propyl)amino]ethyl]-4-sulfamoylbenzoic acid is CCCN(CC)CCc1cc(S(N)(=O)=O)ccc1C(=O)O.
What is the InChIKey of 2-[2-[ethyl(propyl)amino]ethyl]-4-sulfamoylbenzoic acid?
The InChIKey is DVHJYXNNQBEBQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4S/c1-3-8-16(4-2)9-7-11-10-12(21(15,19)20)5-6-13(11)14(17)18/h5-6,10H,3-4,7-9H2,1-2H3,(H,17,18)(H2,15,19,20).
What are the key properties of 2-[2-[ethyl(propyl)amino]ethyl]-4-sulfamoylbenzoic acid?
2-[2-[ethyl(propyl)amino]ethyl]-4-sulfamoylbenzoic acid has a molecular weight of 314.41 g/mol, XLogP of 1.31, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[ethyl(propyl)amino]ethyl]-4-sulfamoylbenzoic acid is sourced from PubChem (CID 68597696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).