3-(dibutylamino)-4-ethylsulfanyl-5-sulfamoylbenzoic acid

C17H28N2O4S2 — CID 58033617

IUPAC3-(dibutylamino)-4-ethylsulfanyl-5-sulfamoylbenzoic acid
SMILESCCCCN(CCCC)c1cc(C(=O)O)cc(S(N)(=O)=O)c1SCC
InChIInChI=1S/C17H28N2O4S2/c1-4-7-9-19(10-8-5-2)14-11-13(17(20)21)12-15(25(18,22)23)16(14)24-6-3/h11-12H,4-10H2,1-3H3,(H,20,21)(H2,18,22,23)
InChIKeyNICBTZOXBRYGTJ-UHFFFAOYSA-N
MW388.56 g/mol
LogP3.55
Rot. Bonds11

About 3-(dibutylamino)-4-ethylsulfanyl-5-sulfamoylbenzoic acid

3-(dibutylamino)-4-ethylsulfanyl-5-sulfamoylbenzoic acid (PubChem CID 58033617) has the molecular formula C17H28N2O4S2 and a molecular weight of 388.56 g/mol. Its IUPAC name is 3-(dibutylamino)-4-ethylsulfanyl-5-sulfamoylbenzoic acid.

Molecular Properties

Compound Name3-(dibutylamino)-4-ethylsulfanyl-5-sulfamoylbenzoic acid
PubChem CID58033617
Molecular FormulaC17H28N2O4S2
Molecular Weight388.56 g/mol
Exact Mass388.15
IUPAC Name3-(dibutylamino)-4-ethylsulfanyl-5-sulfamoylbenzoic acid
SMILESCCCCN(CCCC)c1cc(C(=O)O)cc(S(N)(=O)=O)c1SCC
InChIInChI=1S/C17H28N2O4S2/c1-4-7-9-19(10-8-5-2)14-11-13(17(20)21)12-15(25(18,22)23)16(14)24-6-3/h11-12H,4-10H2,1-3H3,(H,20,21)(H2,18,22,23)
InChIKeyNICBTZOXBRYGTJ-UHFFFAOYSA-N
XLogP3.55
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.56
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(dibutylamino)-4-phenyl-5-sulfamoylbenzoic acid
CID 66729129
3-(dibutylamino)-4-(2-methylazepan-2-yl)-5-sulfamoylbenzoic acid
CID 91493377
3-[butyl(ethenyl)amino]-4-chloro-5-sulfamoylbenzoic acid
CID 90873558
3-(dibutylamino)-5-methylsulfonyl-4-phenoxybenzoic acid
CID 58033539
3-(dibutylamino)-4-[3-[2-(dimethylamino)ethoxy]phenoxy]-5-sulfamoylbenzoic acid
CID 123675315
3-[butyl(methyl)amino]-4-pyridin-4-yl-5-sulfamoylbenzoic acid
CID 90918134
3-(dibutylamino)-4-(3,5-difluorophenoxy)-5-methylsulfonylbenzoic acid
CID 71526681
3-[butyl(methyl)amino]-4-(furan-3-yl)-5-sulfamoylbenzoic acid
CID 91407573
3-(dibutylamino)-N-methyl-4-phenoxy-N-propyl-5-sulfamoylbenzamide
CID 58033530
3-(dibutylamino)-5-(dipropylsulfamoyl)-4-phenoxybenzoic acid
CID 58033514
3-[bis(1,1-dideuteriobutyl)amino]-4-phenoxy-5-sulfamoylbenzoic acid
CID 71618345
3-amino-4-(dibutylamino)benzoic acid
CID 22096622

Frequently Asked Questions

What is the IUPAC name of 3-(dibutylamino)-4-ethylsulfanyl-5-sulfamoylbenzoic acid?
The IUPAC name of 3-(dibutylamino)-4-ethylsulfanyl-5-sulfamoylbenzoic acid (CID 58033617) is 3-(dibutylamino)-4-ethylsulfanyl-5-sulfamoylbenzoic acid.
What is the SMILES notation for 3-(dibutylamino)-4-ethylsulfanyl-5-sulfamoylbenzoic acid?
The canonical SMILES for 3-(dibutylamino)-4-ethylsulfanyl-5-sulfamoylbenzoic acid is CCCCN(CCCC)c1cc(C(=O)O)cc(S(N)(=O)=O)c1SCC.
What is the InChIKey of 3-(dibutylamino)-4-ethylsulfanyl-5-sulfamoylbenzoic acid?
The InChIKey is NICBTZOXBRYGTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O4S2/c1-4-7-9-19(10-8-5-2)14-11-13(17(20)21)12-15(25(18,22)23)16(14)24-6-3/h11-12H,4-10H2,1-3H3,(H,20,21)(H2,18,22,23).
What are the key properties of 3-(dibutylamino)-4-ethylsulfanyl-5-sulfamoylbenzoic acid?
3-(dibutylamino)-4-ethylsulfanyl-5-sulfamoylbenzoic acid has a molecular weight of 388.56 g/mol, XLogP of 3.55, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dibutylamino)-4-ethylsulfanyl-5-sulfamoylbenzoic acid is sourced from PubChem (CID 58033617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).