3-(amino-methylidene-oxo-λ6-sulfanyl)-5-(butylamino)-4-[2-(cyclopropylmethyl)phenoxy]benzoic acid

C22H28N2O4S — CID 143663757

IUPAC3-(amino-methylidene-oxo-λ6-sulfanyl)-5-(butylamino)-4-[2-(cyclopropylmethyl)phenoxy]benzoic acid
SMILESC=S(N)(=O)c1cc(C(=O)O)cc(NCCCC)c1Oc1ccccc1CC1CC1
InChIInChI=1S/C22H28N2O4S/c1-3-4-11-24-18-13-17(22(25)26)14-20(29(2,23)27)21(18)28-19-8-6-5-7-16(19)12-15-9-10-15/h5-8,13-15,24H,2-4,9-12H2,1H3,(H2,23,27)(H,25,26)
InChIKeyFTXCHRKFDXDELM-UHFFFAOYSA-N
MW416.54 g/mol
LogP4.29
Rot. Bonds10

About 3-(amino-methylidene-oxo-λ6-sulfanyl)-5-(butylamino)-4-[2-(cyclopropylmethyl)phenoxy]benzoic acid

3-(amino-methylidene-oxo-λ6-sulfanyl)-5-(butylamino)-4-[2-(cyclopropylmethyl)phenoxy]benzoic acid (PubChem CID 143663757) has the molecular formula C22H28N2O4S and a molecular weight of 416.54 g/mol. Its IUPAC name is 3-(amino-methylidene-oxo-λ6-sulfanyl)-5-(butylamino)-4-[2-(cyclopropylmethyl)phenoxy]benzoic acid.

Molecular Properties

Compound Name3-(amino-methylidene-oxo-λ6-sulfanyl)-5-(butylamino)-4-[2-(cyclopropylmethyl)phenoxy]benzoic acid
PubChem CID143663757
Molecular FormulaC22H28N2O4S
Molecular Weight416.54 g/mol
Exact Mass416.18
IUPAC Name3-(amino-methylidene-oxo-λ6-sulfanyl)-5-(butylamino)-4-[2-(cyclopropylmethyl)phenoxy]benzoic acid
SMILESC=S(N)(=O)c1cc(C(=O)O)cc(NCCCC)c1Oc1ccccc1CC1CC1
InChIInChI=1S/C22H28N2O4S/c1-3-4-11-24-18-13-17(22(25)26)14-20(29(2,23)27)21(18)28-19-8-6-5-7-16(19)12-15-9-10-15/h5-8,13-15,24H,2-4,9-12H2,1H3,(H2,23,27)(H,25,26)
InChIKeyFTXCHRKFDXDELM-UHFFFAOYSA-N
XLogP4.29
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.54
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

CID 131864336
CID 131864336
3-(butylamino)-4-phenoxy-5-sulfamoylbenzoic acid;1-[3-(butylamino)-4-phenoxy-5-sulfamoylbenzoyl]oxyethyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
CID 158690577
3-(butylamino)-5-(2,2-dimethylpropanoyl)-2-phenoxybenzenesulfonamide
CID 157245988
3-(butylamino)-5-(tert-butylsulfamoyl)-4-phenoxybenzoic acid
CID 167435450
methyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
CID 16657174
3-(butylamino)-5-(methylaminosulfonimidoyl)-4-phenoxybenzoic acid
CID 171513009
3-(butylamino)-5-(diethylsulfamoyl)-4-phenoxybenzoic acid
CID 58033467
(1-ethoxy-1-oxopropan-2-yl) 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
CID 155795919
3-(butylamino)-N-ethyl-4-phenoxy-5-sulfamoylbenzamide
CID 46853783
O-amino 3-(butylamino)-4-phenoxy-5-sulfamoylbenzenecarbothioate
CID 163692324
3-(butylamino)-4-phenoxy-5-sulfamoylbenzoic acid;N-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)propan-1-amine;hydrochloride
CID 67699196
(2-amino-2-oxoethyl) 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
CID 155796055

Frequently Asked Questions

What is the IUPAC name of 3-(amino-methylidene-oxo-λ6-sulfanyl)-5-(butylamino)-4-[2-(cyclopropylmethyl)phenoxy]benzoic acid?
The IUPAC name of 3-(amino-methylidene-oxo-λ6-sulfanyl)-5-(butylamino)-4-[2-(cyclopropylmethyl)phenoxy]benzoic acid (CID 143663757) is 3-(amino-methylidene-oxo-λ6-sulfanyl)-5-(butylamino)-4-[2-(cyclopropylmethyl)phenoxy]benzoic acid.
What is the SMILES notation for 3-(amino-methylidene-oxo-λ6-sulfanyl)-5-(butylamino)-4-[2-(cyclopropylmethyl)phenoxy]benzoic acid?
The canonical SMILES for 3-(amino-methylidene-oxo-λ6-sulfanyl)-5-(butylamino)-4-[2-(cyclopropylmethyl)phenoxy]benzoic acid is C=S(N)(=O)c1cc(C(=O)O)cc(NCCCC)c1Oc1ccccc1CC1CC1.
What is the InChIKey of 3-(amino-methylidene-oxo-λ6-sulfanyl)-5-(butylamino)-4-[2-(cyclopropylmethyl)phenoxy]benzoic acid?
The InChIKey is FTXCHRKFDXDELM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4S/c1-3-4-11-24-18-13-17(22(25)26)14-20(29(2,23)27)21(18)28-19-8-6-5-7-16(19)12-15-9-10-15/h5-8,13-15,24H,2-4,9-12H2,1H3,(H2,23,27)(H,25,26).
What are the key properties of 3-(amino-methylidene-oxo-λ6-sulfanyl)-5-(butylamino)-4-[2-(cyclopropylmethyl)phenoxy]benzoic acid?
3-(amino-methylidene-oxo-λ6-sulfanyl)-5-(butylamino)-4-[2-(cyclopropylmethyl)phenoxy]benzoic acid has a molecular weight of 416.54 g/mol, XLogP of 4.29, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(amino-methylidene-oxo-λ6-sulfanyl)-5-(butylamino)-4-[2-(cyclopropylmethyl)phenoxy]benzoic acid is sourced from PubChem (CID 143663757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).