4-(diaminomethylideneamino)-N-[2-(4-sulfamoylphenyl)ethyl]butanamide

C13H21N5O3S — CID 118707446

IUPAC4-(diaminomethylideneamino)-N-[2-(4-sulfamoylphenyl)ethyl]butanamide
SMILESNC(N)=NCCCC(=O)NCCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C13H21N5O3S/c14-13(15)18-8-1-2-12(19)17-9-7-10-3-5-11(6-4-10)22(16,20)21/h3-6H,1-2,7-9H2,(H,17,19)(H4,14,15,18)(H2,16,20,21)
InChIKeyGUYIJMMRBVHRBY-UHFFFAOYSA-N
MW327.41 g/mol
LogP-0.95
Rot. Bonds8

About 4-(diaminomethylideneamino)-N-[2-(4-sulfamoylphenyl)ethyl]butanamide

4-(diaminomethylideneamino)-N-[2-(4-sulfamoylphenyl)ethyl]butanamide (PubChem CID 118707446) has the molecular formula C13H21N5O3S and a molecular weight of 327.41 g/mol. Its IUPAC name is 4-(diaminomethylideneamino)-N-[2-(4-sulfamoylphenyl)ethyl]butanamide.

Molecular Properties

Compound Name4-(diaminomethylideneamino)-N-[2-(4-sulfamoylphenyl)ethyl]butanamide
PubChem CID118707446
Molecular FormulaC13H21N5O3S
Molecular Weight327.41 g/mol
Exact Mass327.14
IUPAC Name4-(diaminomethylideneamino)-N-[2-(4-sulfamoylphenyl)ethyl]butanamide
SMILESNC(N)=NCCCC(=O)NCCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C13H21N5O3S/c14-13(15)18-8-1-2-12(19)17-9-7-10-3-5-11(6-4-10)22(16,20)21/h3-6H,1-2,7-9H2,(H,17,19)(H4,14,15,18)(H2,16,20,21)
InChIKeyGUYIJMMRBVHRBY-UHFFFAOYSA-N
XLogP-0.95
TPSA153.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 5-0.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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-amino-N-[2-(4-sulfamoylphenyl)ethyl]propanamide
CID 10707262
5-(4-methoxyphenyl)-N-[2-(4-sulfamoylphenyl)ethyl]pentanamide
CID 110297842
4-methyl-N-[2-(4-sulfamoylphenyl)ethyl]pentanamide
CID 35156747
3-(1H-pyrrol-2-yl)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide
CID 110685191
2-octyl-1-[2-(4-sulfamoylphenyl)ethyl]guanidine
CID 111024273
2-octyl-1-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
CID 111024272
4-(4-sulfamoylphenyl)butanamide
CID 145476026
[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 3-methylbut-2-enoate
CID 8759577
3-(benzenesulfonamido)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide
CID 27538225
5-phenyl-N-[(4-sulfamoylphenyl)methyl]pentanamide
CID 118398571
4-(4-ethylphenyl)-4-oxo-N-[2-(4-sulfamoylphenyl)ethyl]butanamide
CID 24634981
4-(4-bromophenyl)-4-oxo-N-[2-(4-sulfamoylphenyl)ethyl]butanamide
CID 27538363

Frequently Asked Questions

What is the IUPAC name of 4-(diaminomethylideneamino)-N-[2-(4-sulfamoylphenyl)ethyl]butanamide?
The IUPAC name of 4-(diaminomethylideneamino)-N-[2-(4-sulfamoylphenyl)ethyl]butanamide (CID 118707446) is 4-(diaminomethylideneamino)-N-[2-(4-sulfamoylphenyl)ethyl]butanamide.
What is the SMILES notation for 4-(diaminomethylideneamino)-N-[2-(4-sulfamoylphenyl)ethyl]butanamide?
The canonical SMILES for 4-(diaminomethylideneamino)-N-[2-(4-sulfamoylphenyl)ethyl]butanamide is NC(N)=NCCCC(=O)NCCc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 4-(diaminomethylideneamino)-N-[2-(4-sulfamoylphenyl)ethyl]butanamide?
The InChIKey is GUYIJMMRBVHRBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O3S/c14-13(15)18-8-1-2-12(19)17-9-7-10-3-5-11(6-4-10)22(16,20)21/h3-6H,1-2,7-9H2,(H,17,19)(H4,14,15,18)(H2,16,20,21).
What are the key properties of 4-(diaminomethylideneamino)-N-[2-(4-sulfamoylphenyl)ethyl]butanamide?
4-(diaminomethylideneamino)-N-[2-(4-sulfamoylphenyl)ethyl]butanamide has a molecular weight of 327.41 g/mol, XLogP of -0.95, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(diaminomethylideneamino)-N-[2-(4-sulfamoylphenyl)ethyl]butanamide is sourced from PubChem (CID 118707446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).