3-pyrrolidin-1-ylsulfonyl-N'-[4-(trifluoromethyl)phenyl]sulfonylbenzohydrazide

C18H18F3N3O5S2 — CID 26969476

IUPAC3-pyrrolidin-1-ylsulfonyl-N'-[4-(trifluoromethyl)phenyl]sulfonylbenzohydrazide
SMILESO=C(NNS(=O)(=O)c1ccc(C(F)(F)F)cc1)c1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C18H18F3N3O5S2/c19-18(20,21)14-6-8-15(9-7-14)30(26,27)23-22-17(25)13-4-3-5-16(12-13)31(28,29)24-10-1-2-11-24/h3-9,12,23H,1-2,10-11H2,(H,22,25)
InChIKeyCOVLSZWGIBTZNY-UHFFFAOYSA-N
MW477.49 g/mol
LogP2.11
Rot. Bonds6

About 3-pyrrolidin-1-ylsulfonyl-N'-[4-(trifluoromethyl)phenyl]sulfonylbenzohydrazide

3-pyrrolidin-1-ylsulfonyl-N'-[4-(trifluoromethyl)phenyl]sulfonylbenzohydrazide (PubChem CID 26969476) has the molecular formula C18H18F3N3O5S2 and a molecular weight of 477.49 g/mol. Its IUPAC name is 3-pyrrolidin-1-ylsulfonyl-N'-[4-(trifluoromethyl)phenyl]sulfonylbenzohydrazide.

Molecular Properties

Compound Name3-pyrrolidin-1-ylsulfonyl-N'-[4-(trifluoromethyl)phenyl]sulfonylbenzohydrazide
PubChem CID26969476
Molecular FormulaC18H18F3N3O5S2
Molecular Weight477.49 g/mol
Exact Mass477.06
IUPAC Name3-pyrrolidin-1-ylsulfonyl-N'-[4-(trifluoromethyl)phenyl]sulfonylbenzohydrazide
SMILESO=C(NNS(=O)(=O)c1ccc(C(F)(F)F)cc1)c1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C18H18F3N3O5S2/c19-18(20,21)14-6-8-15(9-7-14)30(26,27)23-22-17(25)13-4-3-5-16(12-13)31(28,29)24-10-1-2-11-24/h3-9,12,23H,1-2,10-11H2,(H,22,25)
InChIKeyCOVLSZWGIBTZNY-UHFFFAOYSA-N
XLogP2.11
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.49
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-(4-acetylphenyl)sulfonyl-3-pyrrolidin-1-ylsulfonylbenzohydrazide
CID 26969406
3-piperidin-1-ylsulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 27052335
4-(azepan-1-ylsulfonyl)-N'-(benzenesulfonyl)benzohydrazide
CID 1428605
3-pyrrolidin-1-ylsulfonyl-N'-[4-(trifluoromethoxy)benzoyl]benzohydrazide
CID 35507212
4-[[[4-(trifluoromethyl)benzoyl]amino]sulfamoyl]benzoic acid
CID 155949885
N'-(4-fluorophenyl)sulfonyl-4-piperidin-1-ylsulfonylbenzohydrazide
CID 1140003
N'-(4-chlorobenzoyl)-3-piperidin-1-ylsulfonylbenzohydrazide
CID 2567588
N'-(3-chlorobenzoyl)-3-pyrrolidin-1-ylsulfonylbenzohydrazide
CID 7742373
3-piperidin-1-ylsulfonyl-N-(2,2,2-trifluoroethyl)benzamide
CID 18105575
N-[4-(benzenesulfonamidocarbamoyl)phenyl]-4-(trifluoromethyl)benzenesulfonamide
CID 10311292
N'-(4-ethoxybenzoyl)-3-pyrrolidin-1-ylsulfonylbenzohydrazide
CID 27620051
3-piperidin-1-ylsulfonyl-N-[2-(trifluoromethyl)phenyl]benzamide
CID 2329024

Frequently Asked Questions

What is the IUPAC name of 3-pyrrolidin-1-ylsulfonyl-N'-[4-(trifluoromethyl)phenyl]sulfonylbenzohydrazide?
The IUPAC name of 3-pyrrolidin-1-ylsulfonyl-N'-[4-(trifluoromethyl)phenyl]sulfonylbenzohydrazide (CID 26969476) is 3-pyrrolidin-1-ylsulfonyl-N'-[4-(trifluoromethyl)phenyl]sulfonylbenzohydrazide.
What is the SMILES notation for 3-pyrrolidin-1-ylsulfonyl-N'-[4-(trifluoromethyl)phenyl]sulfonylbenzohydrazide?
The canonical SMILES for 3-pyrrolidin-1-ylsulfonyl-N'-[4-(trifluoromethyl)phenyl]sulfonylbenzohydrazide is O=C(NNS(=O)(=O)c1ccc(C(F)(F)F)cc1)c1cccc(S(=O)(=O)N2CCCC2)c1.
What is the InChIKey of 3-pyrrolidin-1-ylsulfonyl-N'-[4-(trifluoromethyl)phenyl]sulfonylbenzohydrazide?
The InChIKey is COVLSZWGIBTZNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O5S2/c19-18(20,21)14-6-8-15(9-7-14)30(26,27)23-22-17(25)13-4-3-5-16(12-13)31(28,29)24-10-1-2-11-24/h3-9,12,23H,1-2,10-11H2,(H,22,25).
What are the key properties of 3-pyrrolidin-1-ylsulfonyl-N'-[4-(trifluoromethyl)phenyl]sulfonylbenzohydrazide?
3-pyrrolidin-1-ylsulfonyl-N'-[4-(trifluoromethyl)phenyl]sulfonylbenzohydrazide has a molecular weight of 477.49 g/mol, XLogP of 2.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyrrolidin-1-ylsulfonyl-N'-[4-(trifluoromethyl)phenyl]sulfonylbenzohydrazide is sourced from PubChem (CID 26969476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).