3-[bis(1,1-dideuteriobutyl)amino]-4-phenoxy-5-sulfamoylbenzoic acid

C21H28N2O5S — CID 71618345

IUPAC3-[bis(1,1-dideuteriobutyl)amino]-4-phenoxy-5-sulfamoylbenzoic acid
SMILES[2H]C([2H])(CCC)N(c1cc(C(=O)O)cc(S(N)(=O)=O)c1Oc1ccccc1)C([2H])([2H])CCC
InChIInChI=1S/C21H28N2O5S/c1-3-5-12-23(13-6-4-2)18-14-16(21(24)25)15-19(29(22,26)27)20(18)28-17-10-8-7-9-11-17/h7-11,14-15H,3-6,12-13H2,1-2H3,(H,24,25)(H2,22,26,27)/i12D2,13D2
InChIKeyMYCDGAQAFHMODN-IDPVZSQYSA-N
MW424.56 g/mol
LogP4.23
Rot. Bonds11

About 3-[bis(1,1-dideuteriobutyl)amino]-4-phenoxy-5-sulfamoylbenzoic acid

3-[bis(1,1-dideuteriobutyl)amino]-4-phenoxy-5-sulfamoylbenzoic acid (PubChem CID 71618345) has the molecular formula C21H28N2O5S and a molecular weight of 424.56 g/mol. Its IUPAC name is 3-[bis(1,1-dideuteriobutyl)amino]-4-phenoxy-5-sulfamoylbenzoic acid.

Molecular Properties

Compound Name3-[bis(1,1-dideuteriobutyl)amino]-4-phenoxy-5-sulfamoylbenzoic acid
PubChem CID71618345
Molecular FormulaC21H28N2O5S
Molecular Weight424.56 g/mol
Exact Mass424.20
IUPAC Name3-[bis(1,1-dideuteriobutyl)amino]-4-phenoxy-5-sulfamoylbenzoic acid
SMILES[2H]C([2H])(CCC)N(c1cc(C(=O)O)cc(S(N)(=O)=O)c1Oc1ccccc1)C([2H])([2H])CCC
InChIInChI=1S/C21H28N2O5S/c1-3-5-12-23(13-6-4-2)18-14-16(21(24)25)15-19(29(22,26)27)20(18)28-17-10-8-7-9-11-17/h7-11,14-15H,3-6,12-13H2,1-2H3,(H,24,25)(H2,22,26,27)/i12D2,13D2
InChIKeyMYCDGAQAFHMODN-IDPVZSQYSA-N
XLogP4.23
TPSA109.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.56
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(dibutylamino)-5-methylsulfonyl-4-phenoxybenzoic acid
CID 58033539
3-(dibutylamino)-N-methyl-4-phenoxy-N-propyl-5-sulfamoylbenzamide
CID 58033530
propanoyloxymethyl 3-(dibutylamino)-4-phenoxy-5-sulfamoylbenzoate
CID 58033689
[2-(dimethylamino)-2-oxoethyl] 3-(dibutylamino)-4-phenoxy-5-sulfamoylbenzoate
CID 58033513
3-(dibutylamino)-5-(dipropylsulfamoyl)-4-phenoxybenzoic acid
CID 58033514
3-(dibutylamino)-4-[3-[2-(dimethylamino)ethoxy]phenoxy]-5-sulfamoylbenzoic acid
CID 123675315
3-amino-4-phenoxy-5-sulfamoylbenzoic acid;butyl 3-amino-4-phenoxy-5-sulfamoylbenzoate
CID 160510007
CID 131864336
CID 131864336
3-(dibutylamino)-5-(ethylsulfamoyl)-4-phenoxybenzoic acid
CID 58033368
4-phenoxy-3-sulfamoyl-5-(1,3,3-trideuteriobutylamino)benzoic acid
CID 59827073
3-(1,1,4,4,4-pentadeuteriobutylamino)-4-phenoxy-5-sulfamoylbenzoic acid
CID 59827090
N-(cycloheptylmethyl)-3-(dibutylamino)-4-phenoxy-5-sulfamoylbenzamide
CID 58033638

Frequently Asked Questions

What is the IUPAC name of 3-[bis(1,1-dideuteriobutyl)amino]-4-phenoxy-5-sulfamoylbenzoic acid?
The IUPAC name of 3-[bis(1,1-dideuteriobutyl)amino]-4-phenoxy-5-sulfamoylbenzoic acid (CID 71618345) is 3-[bis(1,1-dideuteriobutyl)amino]-4-phenoxy-5-sulfamoylbenzoic acid.
What is the SMILES notation for 3-[bis(1,1-dideuteriobutyl)amino]-4-phenoxy-5-sulfamoylbenzoic acid?
The canonical SMILES for 3-[bis(1,1-dideuteriobutyl)amino]-4-phenoxy-5-sulfamoylbenzoic acid is [2H]C([2H])(CCC)N(c1cc(C(=O)O)cc(S(N)(=O)=O)c1Oc1ccccc1)C([2H])([2H])CCC.
What is the InChIKey of 3-[bis(1,1-dideuteriobutyl)amino]-4-phenoxy-5-sulfamoylbenzoic acid?
The InChIKey is MYCDGAQAFHMODN-IDPVZSQYSA-N. The full InChI is InChI=1S/C21H28N2O5S/c1-3-5-12-23(13-6-4-2)18-14-16(21(24)25)15-19(29(22,26)27)20(18)28-17-10-8-7-9-11-17/h7-11,14-15H,3-6,12-13H2,1-2H3,(H,24,25)(H2,22,26,27)/i12D2,13D2.
What are the key properties of 3-[bis(1,1-dideuteriobutyl)amino]-4-phenoxy-5-sulfamoylbenzoic acid?
3-[bis(1,1-dideuteriobutyl)amino]-4-phenoxy-5-sulfamoylbenzoic acid has a molecular weight of 424.56 g/mol, XLogP of 4.23, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(1,1-dideuteriobutyl)amino]-4-phenoxy-5-sulfamoylbenzoic acid is sourced from PubChem (CID 71618345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).