3-(4-sulfamoylphenyl)propyl 4-(diaminomethylideneamino)benzoate

C17H20N4O4S — CID 57220716

IUPAC3-(4-sulfamoylphenyl)propyl 4-(diaminomethylideneamino)benzoate
SMILESNC(N)=Nc1ccc(C(=O)OCCCc2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C17H20N4O4S/c18-17(19)21-14-7-5-13(6-8-14)16(22)25-11-1-2-12-3-9-15(10-4-12)26(20,23)24/h3-10H,1-2,11H2,(H4,18,19,21)(H2,20,23,24)
InChIKeyFEEPEEMPZJQKPP-UHFFFAOYSA-N
MW376.44 g/mol
LogP1.03
Rot. Bonds7

About 3-(4-sulfamoylphenyl)propyl 4-(diaminomethylideneamino)benzoate

3-(4-sulfamoylphenyl)propyl 4-(diaminomethylideneamino)benzoate (PubChem CID 57220716) has the molecular formula C17H20N4O4S and a molecular weight of 376.44 g/mol. Its IUPAC name is 3-(4-sulfamoylphenyl)propyl 4-(diaminomethylideneamino)benzoate.

Molecular Properties

Compound Name3-(4-sulfamoylphenyl)propyl 4-(diaminomethylideneamino)benzoate
PubChem CID57220716
Molecular FormulaC17H20N4O4S
Molecular Weight376.44 g/mol
Exact Mass376.12
IUPAC Name3-(4-sulfamoylphenyl)propyl 4-(diaminomethylideneamino)benzoate
SMILESNC(N)=Nc1ccc(C(=O)OCCCc2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C17H20N4O4S/c18-17(19)21-14-7-5-13(6-8-14)16(22)25-11-1-2-12-3-9-15(10-4-12)26(20,23)24/h3-10H,1-2,11H2,(H4,18,19,21)(H2,20,23,24)
InChIKeyFEEPEEMPZJQKPP-UHFFFAOYSA-N
XLogP1.03
TPSA150.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-(diaminomethylideneamino)propyl 4-(diaminomethylideneamino)benzoate
CID 155524176
butyl 4-sulfamoylbenzoate
CID 23274639
methanesulfonic acid;(4-sulfamoylphenyl) 4-(diaminomethylideneamino)benzoate
CID 10342645
4-(4-sulfamoylphenyl)butanamide
CID 145476026
4-aminobenzenesulfonamide;2-(4-sulfamoylphenyl)guanidine
CID 69140999
8-(4-sulfamoylphenyl)octanamide
CID 67422603
2-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetate
CID 53444070
3-pyridin-4-ylpropyl 4-(dimethylsulfamoyl)benzoate
CID 7551907
2-(4-sulfamoylphenoxy)ethyl 4-iodobenzoate
CID 34125400
sodium 3-(4-sulfophenyl)propyl carbonate
CID 172799022
heptyl 4-butylbenzoate
CID 530533
hexadecyl 4-butylbenzoate
CID 530539

Frequently Asked Questions

What is the IUPAC name of 3-(4-sulfamoylphenyl)propyl 4-(diaminomethylideneamino)benzoate?
The IUPAC name of 3-(4-sulfamoylphenyl)propyl 4-(diaminomethylideneamino)benzoate (CID 57220716) is 3-(4-sulfamoylphenyl)propyl 4-(diaminomethylideneamino)benzoate.
What is the SMILES notation for 3-(4-sulfamoylphenyl)propyl 4-(diaminomethylideneamino)benzoate?
The canonical SMILES for 3-(4-sulfamoylphenyl)propyl 4-(diaminomethylideneamino)benzoate is NC(N)=Nc1ccc(C(=O)OCCCc2ccc(S(N)(=O)=O)cc2)cc1.
What is the InChIKey of 3-(4-sulfamoylphenyl)propyl 4-(diaminomethylideneamino)benzoate?
The InChIKey is FEEPEEMPZJQKPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O4S/c18-17(19)21-14-7-5-13(6-8-14)16(22)25-11-1-2-12-3-9-15(10-4-12)26(20,23)24/h3-10H,1-2,11H2,(H4,18,19,21)(H2,20,23,24).
What are the key properties of 3-(4-sulfamoylphenyl)propyl 4-(diaminomethylideneamino)benzoate?
3-(4-sulfamoylphenyl)propyl 4-(diaminomethylideneamino)benzoate has a molecular weight of 376.44 g/mol, XLogP of 1.03, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-sulfamoylphenyl)propyl 4-(diaminomethylideneamino)benzoate is sourced from PubChem (CID 57220716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).