N'-(4-fluoro-3-pyrrolidin-1-ylsulfonylbenzoyl)-2,5-dimethylfuran-3-carbohydrazide

C18H20FN3O5S — CID 55597383

IUPACN'-(4-fluoro-3-pyrrolidin-1-ylsulfonylbenzoyl)-2,5-dimethylfuran-3-carbohydrazide
SMILESCc1cc(C(=O)NNC(=O)c2ccc(F)c(S(=O)(=O)N3CCCC3)c2)c(C)o1
InChIInChI=1S/C18H20FN3O5S/c1-11-9-14(12(2)27-11)18(24)21-20-17(23)13-5-6-15(19)16(10-13)28(25,26)22-7-3-4-8-22/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,20,23)(H,21,24)
InChIKeySJMJIGQRZKQDOB-UHFFFAOYSA-N
MW409.44 g/mol
LogP1.89
Rot. Bonds4

About N'-(4-fluoro-3-pyrrolidin-1-ylsulfonylbenzoyl)-2,5-dimethylfuran-3-carbohydrazide

N'-(4-fluoro-3-pyrrolidin-1-ylsulfonylbenzoyl)-2,5-dimethylfuran-3-carbohydrazide (PubChem CID 55597383) has the molecular formula C18H20FN3O5S and a molecular weight of 409.44 g/mol. Its IUPAC name is N'-(4-fluoro-3-pyrrolidin-1-ylsulfonylbenzoyl)-2,5-dimethylfuran-3-carbohydrazide.

Molecular Properties

Compound NameN'-(4-fluoro-3-pyrrolidin-1-ylsulfonylbenzoyl)-2,5-dimethylfuran-3-carbohydrazide
PubChem CID55597383
Molecular FormulaC18H20FN3O5S
Molecular Weight409.44 g/mol
Exact Mass409.11
IUPAC NameN'-(4-fluoro-3-pyrrolidin-1-ylsulfonylbenzoyl)-2,5-dimethylfuran-3-carbohydrazide
SMILESCc1cc(C(=O)NNC(=O)c2ccc(F)c(S(=O)(=O)N3CCCC3)c2)c(C)o1
InChIInChI=1S/C18H20FN3O5S/c1-11-9-14(12(2)27-11)18(24)21-20-17(23)13-5-6-15(19)16(10-13)28(25,26)22-7-3-4-8-22/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,20,23)(H,21,24)
InChIKeySJMJIGQRZKQDOB-UHFFFAOYSA-N
XLogP1.89
TPSA108.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 51.89
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

2,5-dimethyl-N'-(3-pyrrolidin-1-ylsulfonylbenzoyl)furan-3-carbohydrazide
CID 4782675
4-fluoro-N'-(4-fluorobenzoyl)-3-piperidin-1-ylsulfonylbenzohydrazide
CID 55333909
N'-(4-tert-butylbenzoyl)-4-fluoro-3-morpholin-4-ylsulfonylbenzohydrazide
CID 24634964
(2S)-2-[(4-fluoro-3-piperidin-1-ylsulfonylbenzoyl)amino]propanoic acid
CID 27262140
4-fluoro-N'-(2-phenylacetyl)-3-piperidin-1-ylsulfonylbenzohydrazide
CID 26863667
2-chloro-5-[[(2,5-dimethylfuran-3-carbonyl)amino]carbamoyl]benzenesulfonamide
CID 4845850
4-chloro-N'-(2-fluorobenzoyl)-3-pyrrolidin-1-ylsulfonylbenzohydrazide
CID 2124994
4-fluoro-N-pentan-2-yl-3-pyrrolidin-1-ylsulfonylbenzamide
CID 42955661
4-fluoro-N-[(2R)-pentan-2-yl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 37031936
N-(4-acetylphenyl)-4-fluoro-3-piperidin-1-ylsulfonylbenzamide
CID 26665148
4-fluoro-N-(3-methylphenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 3248945
4-fluoro-N-(4-fluorophenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 26594011

Frequently Asked Questions

What is the IUPAC name of N'-(4-fluoro-3-pyrrolidin-1-ylsulfonylbenzoyl)-2,5-dimethylfuran-3-carbohydrazide?
The IUPAC name of N'-(4-fluoro-3-pyrrolidin-1-ylsulfonylbenzoyl)-2,5-dimethylfuran-3-carbohydrazide (CID 55597383) is N'-(4-fluoro-3-pyrrolidin-1-ylsulfonylbenzoyl)-2,5-dimethylfuran-3-carbohydrazide.
What is the SMILES notation for N'-(4-fluoro-3-pyrrolidin-1-ylsulfonylbenzoyl)-2,5-dimethylfuran-3-carbohydrazide?
The canonical SMILES for N'-(4-fluoro-3-pyrrolidin-1-ylsulfonylbenzoyl)-2,5-dimethylfuran-3-carbohydrazide is Cc1cc(C(=O)NNC(=O)c2ccc(F)c(S(=O)(=O)N3CCCC3)c2)c(C)o1.
What is the InChIKey of N'-(4-fluoro-3-pyrrolidin-1-ylsulfonylbenzoyl)-2,5-dimethylfuran-3-carbohydrazide?
The InChIKey is SJMJIGQRZKQDOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O5S/c1-11-9-14(12(2)27-11)18(24)21-20-17(23)13-5-6-15(19)16(10-13)28(25,26)22-7-3-4-8-22/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,20,23)(H,21,24).
What are the key properties of N'-(4-fluoro-3-pyrrolidin-1-ylsulfonylbenzoyl)-2,5-dimethylfuran-3-carbohydrazide?
N'-(4-fluoro-3-pyrrolidin-1-ylsulfonylbenzoyl)-2,5-dimethylfuran-3-carbohydrazide has a molecular weight of 409.44 g/mol, XLogP of 1.89, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-fluoro-3-pyrrolidin-1-ylsulfonylbenzoyl)-2,5-dimethylfuran-3-carbohydrazide is sourced from PubChem (CID 55597383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).