N-hydroxy-3-[2-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)ethyl-[4-(trifluoromethoxy)phenyl]sulfonylamino]propanamide

C18H19F3N2O5S2 — CID 18678941

IUPACN-hydroxy-3-[2-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)ethyl-[4-(trifluoromethoxy)phenyl]sulfonylamino]propanamide
SMILESO=C(CCN(CCC1=CC=CCC1=S)S(=O)(=O)c1ccc(OC(F)(F)F)cc1)NO
InChIInChI=1S/C18H19F3N2O5S2/c19-18(20,21)28-14-5-7-15(8-6-14)30(26,27)23(12-10-17(24)22-25)11-9-13-3-1-2-4-16(13)29/h1-3,5-8,25H,4,9-12H2,(H,22,24)
InChIKeyCYRBOXKNMQBDIO-UHFFFAOYSA-N
MW464.49 g/mol
LogP3.12
Rot. Bonds9

About N-hydroxy-3-[2-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)ethyl-[4-(trifluoromethoxy)phenyl]sulfonylamino]propanamide

N-hydroxy-3-[2-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)ethyl-[4-(trifluoromethoxy)phenyl]sulfonylamino]propanamide (PubChem CID 18678941) has the molecular formula C18H19F3N2O5S2 and a molecular weight of 464.49 g/mol. Its IUPAC name is N-hydroxy-3-[2-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)ethyl-[4-(trifluoromethoxy)phenyl]sulfonylamino]propanamide.

Molecular Properties

Compound NameN-hydroxy-3-[2-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)ethyl-[4-(trifluoromethoxy)phenyl]sulfonylamino]propanamide
PubChem CID18678941
Molecular FormulaC18H19F3N2O5S2
Molecular Weight464.49 g/mol
Exact Mass464.07
IUPAC NameN-hydroxy-3-[2-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)ethyl-[4-(trifluoromethoxy)phenyl]sulfonylamino]propanamide
SMILESO=C(CCN(CCC1=CC=CCC1=S)S(=O)(=O)c1ccc(OC(F)(F)F)cc1)NO
InChIInChI=1S/C18H19F3N2O5S2/c19-18(20,21)28-14-5-7-15(8-6-14)30(26,27)23(12-10-17(24)22-25)11-9-13-3-1-2-4-16(13)29/h1-3,5-8,25H,4,9-12H2,(H,22,24)
InChIKeyCYRBOXKNMQBDIO-UHFFFAOYSA-N
XLogP3.12
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.49
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-hydroxy-3-[2-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)ethyl-[4-(trifluoromethoxy)phenyl]sulfonylamino]propanamide?
The IUPAC name of N-hydroxy-3-[2-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)ethyl-[4-(trifluoromethoxy)phenyl]sulfonylamino]propanamide (CID 18678941) is N-hydroxy-3-[2-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)ethyl-[4-(trifluoromethoxy)phenyl]sulfonylamino]propanamide.
What is the SMILES notation for N-hydroxy-3-[2-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)ethyl-[4-(trifluoromethoxy)phenyl]sulfonylamino]propanamide?
The canonical SMILES for N-hydroxy-3-[2-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)ethyl-[4-(trifluoromethoxy)phenyl]sulfonylamino]propanamide is O=C(CCN(CCC1=CC=CCC1=S)S(=O)(=O)c1ccc(OC(F)(F)F)cc1)NO.
What is the InChIKey of N-hydroxy-3-[2-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)ethyl-[4-(trifluoromethoxy)phenyl]sulfonylamino]propanamide?
The InChIKey is CYRBOXKNMQBDIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N2O5S2/c19-18(20,21)28-14-5-7-15(8-6-14)30(26,27)23(12-10-17(24)22-25)11-9-13-3-1-2-4-16(13)29/h1-3,5-8,25H,4,9-12H2,(H,22,24).
What are the key properties of N-hydroxy-3-[2-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)ethyl-[4-(trifluoromethoxy)phenyl]sulfonylamino]propanamide?
N-hydroxy-3-[2-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)ethyl-[4-(trifluoromethoxy)phenyl]sulfonylamino]propanamide has a molecular weight of 464.49 g/mol, XLogP of 3.12, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-3-[2-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)ethyl-[4-(trifluoromethoxy)phenyl]sulfonylamino]propanamide is sourced from PubChem (CID 18678941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).