methyl 3-[(1-bicyclo[1.1.1]pentanylamino)sulfonimidoyl]-5-(butylamino)-4-phenoxybenzoate

C23H29N3O4S — CID 171512971

IUPACmethyl 3-[(1-bicyclo[1.1.1]pentanylamino)sulfonimidoyl]-5-(butylamino)-4-phenoxybenzoate
SMILES[H]N=S(=O)(NC12CC(C1)C2)c1cc(C(=O)OC)cc(NCCCC)c1Oc1ccccc1
InChIInChI=1S/C23H29N3O4S/c1-3-4-10-25-19-11-17(22(27)29-2)12-20(21(19)30-18-8-6-5-7-9-18)31(24,28)26-23-13-16(14-23)15-23/h5-9,11-12,16,25H,3-4,10,13-15H2,1-2H3,(H2,24,26,28)
InChIKeyXVARUIDEOYUEOJ-UHFFFAOYSA-N
MW443.57 g/mol
LogP4.94
Rot. Bonds10

About methyl 3-[(1-bicyclo[1.1.1]pentanylamino)sulfonimidoyl]-5-(butylamino)-4-phenoxybenzoate

methyl 3-[(1-bicyclo[1.1.1]pentanylamino)sulfonimidoyl]-5-(butylamino)-4-phenoxybenzoate (PubChem CID 171512971) has the molecular formula C23H29N3O4S and a molecular weight of 443.57 g/mol. Its IUPAC name is methyl 3-[(1-bicyclo[1.1.1]pentanylamino)sulfonimidoyl]-5-(butylamino)-4-phenoxybenzoate.

Molecular Properties

Compound Namemethyl 3-[(1-bicyclo[1.1.1]pentanylamino)sulfonimidoyl]-5-(butylamino)-4-phenoxybenzoate
PubChem CID171512971
Molecular FormulaC23H29N3O4S
Molecular Weight443.57 g/mol
Exact Mass443.19
IUPAC Namemethyl 3-[(1-bicyclo[1.1.1]pentanylamino)sulfonimidoyl]-5-(butylamino)-4-phenoxybenzoate
SMILES[H]N=S(=O)(NC12CC(C1)C2)c1cc(C(=O)OC)cc(NCCCC)c1Oc1ccccc1
InChIInChI=1S/C23H29N3O4S/c1-3-4-10-25-19-11-17(22(27)29-2)12-20(21(19)30-18-8-6-5-7-9-18)31(24,28)26-23-13-16(14-23)15-23/h5-9,11-12,16,25H,3-4,10,13-15H2,1-2H3,(H2,24,26,28)
InChIKeyXVARUIDEOYUEOJ-UHFFFAOYSA-N
XLogP4.94
TPSA100.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 3-[(1-bicyclo[1.1.1]pentanylamino)sulfonimidoyl]-5-(butylamino)-4-phenoxybenzoate with MolForge

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Related Compounds

methyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
CID 16657174
3-(butylamino)-5-(methylaminosulfonimidoyl)-4-phenoxybenzoic acid
CID 171513009
CID 131864336
CID 131864336
trimethylsilyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
CID 91697068
(2-amino-2-oxoethyl) 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
CID 155796055
acetyloxymethyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
CID 151975875
3-(butylamino)-N-methoxy-5-[(oxan-4-ylamino)sulfonimidoyl]-4-phenoxybenzamide
CID 171512945
(2-ethoxy-2-oxoethyl) 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
CID 155796014
2-phenylethyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
CID 66628354
3-(butylamino)-5-(2,2-dimethylpropanoyl)-2-phenoxybenzenesulfonamide
CID 157245988
3-(butylamino)-5-(tert-butylsulfamoyl)-4-phenoxybenzoic acid
CID 167435450
(1-ethoxy-1-oxopropan-2-yl) 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
CID 155795919

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1-bicyclo[1.1.1]pentanylamino)sulfonimidoyl]-5-(butylamino)-4-phenoxybenzoate?
The IUPAC name of methyl 3-[(1-bicyclo[1.1.1]pentanylamino)sulfonimidoyl]-5-(butylamino)-4-phenoxybenzoate (CID 171512971) is methyl 3-[(1-bicyclo[1.1.1]pentanylamino)sulfonimidoyl]-5-(butylamino)-4-phenoxybenzoate.
What is the SMILES notation for methyl 3-[(1-bicyclo[1.1.1]pentanylamino)sulfonimidoyl]-5-(butylamino)-4-phenoxybenzoate?
The canonical SMILES for methyl 3-[(1-bicyclo[1.1.1]pentanylamino)sulfonimidoyl]-5-(butylamino)-4-phenoxybenzoate is [H]N=S(=O)(NC12CC(C1)C2)c1cc(C(=O)OC)cc(NCCCC)c1Oc1ccccc1.
What is the InChIKey of methyl 3-[(1-bicyclo[1.1.1]pentanylamino)sulfonimidoyl]-5-(butylamino)-4-phenoxybenzoate?
The InChIKey is XVARUIDEOYUEOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O4S/c1-3-4-10-25-19-11-17(22(27)29-2)12-20(21(19)30-18-8-6-5-7-9-18)31(24,28)26-23-13-16(14-23)15-23/h5-9,11-12,16,25H,3-4,10,13-15H2,1-2H3,(H2,24,26,28).
What are the key properties of methyl 3-[(1-bicyclo[1.1.1]pentanylamino)sulfonimidoyl]-5-(butylamino)-4-phenoxybenzoate?
methyl 3-[(1-bicyclo[1.1.1]pentanylamino)sulfonimidoyl]-5-(butylamino)-4-phenoxybenzoate has a molecular weight of 443.57 g/mol, XLogP of 4.94, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1-bicyclo[1.1.1]pentanylamino)sulfonimidoyl]-5-(butylamino)-4-phenoxybenzoate is sourced from PubChem (CID 171512971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).