2-(benzenesulfonamido)-5-(diaminomethylideneamino)-3-(trifluoromethyl)pentanoic acid

C13H17F3N4O4S — CID 175159820

IUPAC2-(benzenesulfonamido)-5-(diaminomethylideneamino)-3-(trifluoromethyl)pentanoic acid
SMILESNC(N)=NCCC(C(NS(=O)(=O)c1ccccc1)C(=O)O)C(F)(F)F
InChIInChI=1S/C13H17F3N4O4S/c14-13(15,16)9(6-7-19-12(17)18)10(11(21)22)20-25(23,24)8-4-2-1-3-5-8/h1-5,9-10,20H,6-7H2,(H,21,22)(H4,17,18,19)
InChIKeyRAUDNMYWEHIXFM-UHFFFAOYSA-N
MW382.36 g/mol
LogP0.26
Rot. Bonds8

About 2-(benzenesulfonamido)-5-(diaminomethylideneamino)-3-(trifluoromethyl)pentanoic acid

2-(benzenesulfonamido)-5-(diaminomethylideneamino)-3-(trifluoromethyl)pentanoic acid (PubChem CID 175159820) has the molecular formula C13H17F3N4O4S and a molecular weight of 382.36 g/mol. Its IUPAC name is 2-(benzenesulfonamido)-5-(diaminomethylideneamino)-3-(trifluoromethyl)pentanoic acid.

Molecular Properties

Compound Name2-(benzenesulfonamido)-5-(diaminomethylideneamino)-3-(trifluoromethyl)pentanoic acid
PubChem CID175159820
Molecular FormulaC13H17F3N4O4S
Molecular Weight382.36 g/mol
Exact Mass382.09
IUPAC Name2-(benzenesulfonamido)-5-(diaminomethylideneamino)-3-(trifluoromethyl)pentanoic acid
SMILESNC(N)=NCCC(C(NS(=O)(=O)c1ccccc1)C(=O)O)C(F)(F)F
InChIInChI=1S/C13H17F3N4O4S/c14-13(15,16)9(6-7-19-12(17)18)10(11(21)22)20-25(23,24)8-4-2-1-3-5-8/h1-5,9-10,20H,6-7H2,(H,21,22)(H4,17,18,19)
InChIKeyRAUDNMYWEHIXFM-UHFFFAOYSA-N
XLogP0.26
TPSA147.87 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.36
LogP ≤ 50.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(benzenesulfonamido)-5-(diaminomethylideneamino)-3-(trifluoromethyl)pentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-(benzenesulfonamido)-5-(diaminomethylideneamino)pentanamide
CID 40548649
(2R)-2-(benzenesulfonamido)-3-[8-(diaminomethylideneamino)octylamino]propanoic acid
CID 10136480
2-(benzenesulfonamido)-3-[2-[2-(diaminomethylideneamino)ethoxy]ethoxycarbonylamino]propanoic acid
CID 20579610
(2S)-2-(benzenesulfonamido)-3-[3-[4-(diaminomethylideneamino)butanoylamino]propanoylamino]propanoic acid
CID 10203754
2-(benzenesulfonamido)-3-[3-[4-(diaminomethylideneamino)butanoylamino]propanoylamino]propanoic acid
CID 20579617
(2R)-4-amino-2-(benzenesulfonamido)-3-methylbutanoic acid;hydrochloride
CID 141092431
(2S)-2-(benzenesulfonamido)-3-methylbutanoic acid;methane
CID 158887122
amino (2R)-5-(diaminomethylideneamino)-2-[(4-phenoxyphenyl)sulfonylamino]pentanoate
CID 67562975
2-(benzenesulfonamido)-N'-hydroxy-3-methylbutanimidamide
CID 77038656
2-(benzenesulfonamido)pentanediamide
CID 71384470
(2R)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)-2-[(4-fluorophenyl)sulfonylamino]pentanamide
CID 10277363
(2R)-2-(benzenesulfonamido)propanamide
CID 970705

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonamido)-5-(diaminomethylideneamino)-3-(trifluoromethyl)pentanoic acid?
The IUPAC name of 2-(benzenesulfonamido)-5-(diaminomethylideneamino)-3-(trifluoromethyl)pentanoic acid (CID 175159820) is 2-(benzenesulfonamido)-5-(diaminomethylideneamino)-3-(trifluoromethyl)pentanoic acid.
What is the SMILES notation for 2-(benzenesulfonamido)-5-(diaminomethylideneamino)-3-(trifluoromethyl)pentanoic acid?
The canonical SMILES for 2-(benzenesulfonamido)-5-(diaminomethylideneamino)-3-(trifluoromethyl)pentanoic acid is NC(N)=NCCC(C(NS(=O)(=O)c1ccccc1)C(=O)O)C(F)(F)F.
What is the InChIKey of 2-(benzenesulfonamido)-5-(diaminomethylideneamino)-3-(trifluoromethyl)pentanoic acid?
The InChIKey is RAUDNMYWEHIXFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N4O4S/c14-13(15,16)9(6-7-19-12(17)18)10(11(21)22)20-25(23,24)8-4-2-1-3-5-8/h1-5,9-10,20H,6-7H2,(H,21,22)(H4,17,18,19).
What are the key properties of 2-(benzenesulfonamido)-5-(diaminomethylideneamino)-3-(trifluoromethyl)pentanoic acid?
2-(benzenesulfonamido)-5-(diaminomethylideneamino)-3-(trifluoromethyl)pentanoic acid has a molecular weight of 382.36 g/mol, XLogP of 0.26, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonamido)-5-(diaminomethylideneamino)-3-(trifluoromethyl)pentanoic acid is sourced from PubChem (CID 175159820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).