N-[3-ethoxy-4-[2-(2,2,2-trifluoroacetyl)hydrazinyl]phenyl]-3-[[3-(5-sulfanylidene-2H-tetrazol-1-yl)phenyl]sulfonylamino]benzenesulfonamide

C23H21F3N8O6S3 — CID 22090218

IUPACN-[3-ethoxy-4-[2-(2,2,2-trifluoroacetyl)hydrazinyl]phenyl]-3-[[3-(5-sulfanylidene-2H-tetrazol-1-yl)phenyl]sulfonylamino]benzenesulfonamide
SMILESCCOc1cc(NS(=O)(=O)c2cccc(NS(=O)(=O)c3cccc(-n4[nH]nnc4=S)c3)c2)ccc1NNC(=O)C(F)(F)F
InChIInChI=1S/C23H21F3N8O6S3/c1-2-40-20-12-15(9-10-19(20)27-28-21(35)23(24,25)26)31-42(36,37)17-7-3-5-14(11-17)30-43(38,39)18-8-4-6-16(13-18)34-22(41)29-32-33-34/h3-13,27,30-31H,2H2,1H3,(H,28,35)(H,29,33,41)
InChIKeyRIVMSCUKDKIMAQ-UHFFFAOYSA-N
MW658.67 g/mol
LogP3.33
Rot. Bonds11

About N-[3-ethoxy-4-[2-(2,2,2-trifluoroacetyl)hydrazinyl]phenyl]-3-[[3-(5-sulfanylidene-2H-tetrazol-1-yl)phenyl]sulfonylamino]benzenesulfonamide

N-[3-ethoxy-4-[2-(2,2,2-trifluoroacetyl)hydrazinyl]phenyl]-3-[[3-(5-sulfanylidene-2H-tetrazol-1-yl)phenyl]sulfonylamino]benzenesulfonamide (PubChem CID 22090218) has the molecular formula C23H21F3N8O6S3 and a molecular weight of 658.67 g/mol. Its IUPAC name is N-[3-ethoxy-4-[2-(2,2,2-trifluoroacetyl)hydrazinyl]phenyl]-3-[[3-(5-sulfanylidene-2H-tetrazol-1-yl)phenyl]sulfonylamino]benzenesulfonamide.

Molecular Properties

Compound NameN-[3-ethoxy-4-[2-(2,2,2-trifluoroacetyl)hydrazinyl]phenyl]-3-[[3-(5-sulfanylidene-2H-tetrazol-1-yl)phenyl]sulfonylamino]benzenesulfonamide
PubChem CID22090218
Molecular FormulaC23H21F3N8O6S3
Molecular Weight658.67 g/mol
Exact Mass658.07
IUPAC NameN-[3-ethoxy-4-[2-(2,2,2-trifluoroacetyl)hydrazinyl]phenyl]-3-[[3-(5-sulfanylidene-2H-tetrazol-1-yl)phenyl]sulfonylamino]benzenesulfonamide
SMILESCCOc1cc(NS(=O)(=O)c2cccc(NS(=O)(=O)c3cccc(-n4[nH]nnc4=S)c3)c2)ccc1NNC(=O)C(F)(F)F
InChIInChI=1S/C23H21F3N8O6S3/c1-2-40-20-12-15(9-10-19(20)27-28-21(35)23(24,25)26)31-42(36,37)17-7-3-5-14(11-17)30-43(38,39)18-8-4-6-16(13-18)34-22(41)29-32-33-34/h3-13,27,30-31H,2H2,1H3,(H,28,35)(H,29,33,41)
InChIKeyRIVMSCUKDKIMAQ-UHFFFAOYSA-N
XLogP3.33
TPSA189.20 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.67
LogP ≤ 53.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'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-[3-ethoxy-4-[2-(2,2,2-trifluoroacetyl)hydrazinyl]phenyl]-3-[[3-(5-sulfanylidene-2H-tetrazol-1-yl)phenyl]sulfonylamino]benzenesulfonamide?
The IUPAC name of N-[3-ethoxy-4-[2-(2,2,2-trifluoroacetyl)hydrazinyl]phenyl]-3-[[3-(5-sulfanylidene-2H-tetrazol-1-yl)phenyl]sulfonylamino]benzenesulfonamide (CID 22090218) is N-[3-ethoxy-4-[2-(2,2,2-trifluoroacetyl)hydrazinyl]phenyl]-3-[[3-(5-sulfanylidene-2H-tetrazol-1-yl)phenyl]sulfonylamino]benzenesulfonamide.
What is the SMILES notation for N-[3-ethoxy-4-[2-(2,2,2-trifluoroacetyl)hydrazinyl]phenyl]-3-[[3-(5-sulfanylidene-2H-tetrazol-1-yl)phenyl]sulfonylamino]benzenesulfonamide?
The canonical SMILES for N-[3-ethoxy-4-[2-(2,2,2-trifluoroacetyl)hydrazinyl]phenyl]-3-[[3-(5-sulfanylidene-2H-tetrazol-1-yl)phenyl]sulfonylamino]benzenesulfonamide is CCOc1cc(NS(=O)(=O)c2cccc(NS(=O)(=O)c3cccc(-n4[nH]nnc4=S)c3)c2)ccc1NNC(=O)C(F)(F)F.
What is the InChIKey of N-[3-ethoxy-4-[2-(2,2,2-trifluoroacetyl)hydrazinyl]phenyl]-3-[[3-(5-sulfanylidene-2H-tetrazol-1-yl)phenyl]sulfonylamino]benzenesulfonamide?
The InChIKey is RIVMSCUKDKIMAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N8O6S3/c1-2-40-20-12-15(9-10-19(20)27-28-21(35)23(24,25)26)31-42(36,37)17-7-3-5-14(11-17)30-43(38,39)18-8-4-6-16(13-18)34-22(41)29-32-33-34/h3-13,27,30-31H,2H2,1H3,(H,28,35)(H,29,33,41).
What are the key properties of N-[3-ethoxy-4-[2-(2,2,2-trifluoroacetyl)hydrazinyl]phenyl]-3-[[3-(5-sulfanylidene-2H-tetrazol-1-yl)phenyl]sulfonylamino]benzenesulfonamide?
N-[3-ethoxy-4-[2-(2,2,2-trifluoroacetyl)hydrazinyl]phenyl]-3-[[3-(5-sulfanylidene-2H-tetrazol-1-yl)phenyl]sulfonylamino]benzenesulfonamide has a molecular weight of 658.67 g/mol, XLogP of 3.33, 11 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-ethoxy-4-[2-(2,2,2-trifluoroacetyl)hydrazinyl]phenyl]-3-[[3-(5-sulfanylidene-2H-tetrazol-1-yl)phenyl]sulfonylamino]benzenesulfonamide is sourced from PubChem (CID 22090218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).