3-(butylamino)-5-(methylaminosulfonimidoyl)-4-phenoxybenzoic acid

C18H23N3O4S — CID 171513009

IUPAC3-(butylamino)-5-(methylaminosulfonimidoyl)-4-phenoxybenzoic acid
SMILES[H]N=S(=O)(NC)c1cc(C(=O)O)cc(NCCCC)c1Oc1ccccc1
InChIInChI=1S/C18H23N3O4S/c1-3-4-10-21-15-11-13(18(22)23)12-16(26(19,24)20-2)17(15)25-14-8-6-5-7-9-14/h5-9,11-12,21H,3-4,10H2,1-2H3,(H,22,23)(H2,19,20,24)
InChIKeyWOPVRYMDJVORIY-UHFFFAOYSA-N
MW377.47 g/mol
LogP3.93
Rot. Bonds9

About 3-(butylamino)-5-(methylaminosulfonimidoyl)-4-phenoxybenzoic acid

3-(butylamino)-5-(methylaminosulfonimidoyl)-4-phenoxybenzoic acid (PubChem CID 171513009) has the molecular formula C18H23N3O4S and a molecular weight of 377.47 g/mol. Its IUPAC name is 3-(butylamino)-5-(methylaminosulfonimidoyl)-4-phenoxybenzoic acid.

Molecular Properties

Compound Name3-(butylamino)-5-(methylaminosulfonimidoyl)-4-phenoxybenzoic acid
PubChem CID171513009
Molecular FormulaC18H23N3O4S
Molecular Weight377.47 g/mol
Exact Mass377.14
IUPAC Name3-(butylamino)-5-(methylaminosulfonimidoyl)-4-phenoxybenzoic acid
SMILES[H]N=S(=O)(NC)c1cc(C(=O)O)cc(NCCCC)c1Oc1ccccc1
InChIInChI=1S/C18H23N3O4S/c1-3-4-10-21-15-11-13(18(22)23)12-16(26(19,24)20-2)17(15)25-14-8-6-5-7-9-14/h5-9,11-12,21H,3-4,10H2,1-2H3,(H,22,23)(H2,19,20,24)
InChIKeyWOPVRYMDJVORIY-UHFFFAOYSA-N
XLogP3.93
TPSA111.51 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 53.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(butylamino)-5-(tert-butylsulfamoyl)-4-phenoxybenzoic acid
CID 167435450
CID 131864336
CID 131864336
3-(butylamino)-5-(diethylsulfamoyl)-4-phenoxybenzoic acid
CID 58033467
3-(butylamino)-5-(iodoamino)-4-phenoxybenzoic acid
CID 87450152
3-(butylamino)-5-(2,2-dimethylpropanoyl)-2-phenoxybenzenesulfonamide
CID 157245988
3-(anilinosulfonimidoyl)-5-(butylamino)-4-phenoxy-N-(3,3,3-trifluoropropyl)benzamide
CID 171512972
methyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
CID 16657174
3-(butylamino)-4-phenoxy-5-sulfamoylbenzoic acid;1-[3-(butylamino)-4-phenoxy-5-sulfamoylbenzoyl]oxyethyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
CID 158690577
methyl 3-[(1-bicyclo[1.1.1]pentanylamino)sulfonimidoyl]-5-(butylamino)-4-phenoxybenzoate
CID 171512971
3-(anilinosulfonimidoyl)-5-(butylamino)-N-(2,2-difluoroethyl)-4-phenoxybenzamide
CID 171512932
3-(butylamino)-N-ethyl-4-phenoxy-5-sulfamoylbenzamide
CID 46853783
(2-amino-2-oxoethyl) 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
CID 155796055

Frequently Asked Questions

What is the IUPAC name of 3-(butylamino)-5-(methylaminosulfonimidoyl)-4-phenoxybenzoic acid?
The IUPAC name of 3-(butylamino)-5-(methylaminosulfonimidoyl)-4-phenoxybenzoic acid (CID 171513009) is 3-(butylamino)-5-(methylaminosulfonimidoyl)-4-phenoxybenzoic acid.
What is the SMILES notation for 3-(butylamino)-5-(methylaminosulfonimidoyl)-4-phenoxybenzoic acid?
The canonical SMILES for 3-(butylamino)-5-(methylaminosulfonimidoyl)-4-phenoxybenzoic acid is [H]N=S(=O)(NC)c1cc(C(=O)O)cc(NCCCC)c1Oc1ccccc1.
What is the InChIKey of 3-(butylamino)-5-(methylaminosulfonimidoyl)-4-phenoxybenzoic acid?
The InChIKey is WOPVRYMDJVORIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O4S/c1-3-4-10-21-15-11-13(18(22)23)12-16(26(19,24)20-2)17(15)25-14-8-6-5-7-9-14/h5-9,11-12,21H,3-4,10H2,1-2H3,(H,22,23)(H2,19,20,24).
What are the key properties of 3-(butylamino)-5-(methylaminosulfonimidoyl)-4-phenoxybenzoic acid?
3-(butylamino)-5-(methylaminosulfonimidoyl)-4-phenoxybenzoic acid has a molecular weight of 377.47 g/mol, XLogP of 3.93, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butylamino)-5-(methylaminosulfonimidoyl)-4-phenoxybenzoic acid is sourced from PubChem (CID 171513009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).