N-[(2S)-1-[2-[(3S)-1,1-dioxothiolane-3-carbonyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide

C17H22FN3O5S — CID 9082597

IUPACN-[(2S)-1-[2-[(3S)-1,1-dioxothiolane-3-carbonyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
SMILESCC(C)[C@H](NC(=O)c1ccc(F)cc1)C(=O)NNC(=O)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C17H22FN3O5S/c1-10(2)14(19-15(22)11-3-5-13(18)6-4-11)17(24)21-20-16(23)12-7-8-27(25,26)9-12/h3-6,10,12,14H,7-9H2,1-2H3,(H,19,22)(H,20,23)(H,21,24)/t12-,14+/m1/s1
InChIKeyXXMHDTMROBGLBH-OCCSQVGLSA-N
MW399.44 g/mol
LogP0.16
Rot. Bonds5

About N-[(2S)-1-[2-[(3S)-1,1-dioxothiolane-3-carbonyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide

N-[(2S)-1-[2-[(3S)-1,1-dioxothiolane-3-carbonyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide (PubChem CID 9082597) has the molecular formula C17H22FN3O5S and a molecular weight of 399.44 g/mol. Its IUPAC name is N-[(2S)-1-[2-[(3S)-1,1-dioxothiolane-3-carbonyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[(2S)-1-[2-[(3S)-1,1-dioxothiolane-3-carbonyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
PubChem CID9082597
Molecular FormulaC17H22FN3O5S
Molecular Weight399.44 g/mol
Exact Mass399.13
IUPAC NameN-[(2S)-1-[2-[(3S)-1,1-dioxothiolane-3-carbonyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
SMILESCC(C)[C@H](NC(=O)c1ccc(F)cc1)C(=O)NNC(=O)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C17H22FN3O5S/c1-10(2)14(19-15(22)11-3-5-13(18)6-4-11)17(24)21-20-16(23)12-7-8-27(25,26)9-12/h3-6,10,12,14H,7-9H2,1-2H3,(H,19,22)(H,20,23)(H,21,24)/t12-,14+/m1/s1
InChIKeyXXMHDTMROBGLBH-OCCSQVGLSA-N
XLogP0.16
TPSA121.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 50.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[2-[(3S)-1,1-dioxothiolane-3-carbonyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide?
The IUPAC name of N-[(2S)-1-[2-[(3S)-1,1-dioxothiolane-3-carbonyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide (CID 9082597) is N-[(2S)-1-[2-[(3S)-1,1-dioxothiolane-3-carbonyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide.
What is the SMILES notation for N-[(2S)-1-[2-[(3S)-1,1-dioxothiolane-3-carbonyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide?
The canonical SMILES for N-[(2S)-1-[2-[(3S)-1,1-dioxothiolane-3-carbonyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide is CC(C)[C@H](NC(=O)c1ccc(F)cc1)C(=O)NNC(=O)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of N-[(2S)-1-[2-[(3S)-1,1-dioxothiolane-3-carbonyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide?
The InChIKey is XXMHDTMROBGLBH-OCCSQVGLSA-N. The full InChI is InChI=1S/C17H22FN3O5S/c1-10(2)14(19-15(22)11-3-5-13(18)6-4-11)17(24)21-20-16(23)12-7-8-27(25,26)9-12/h3-6,10,12,14H,7-9H2,1-2H3,(H,19,22)(H,20,23)(H,21,24)/t12-,14+/m1/s1.
What are the key properties of N-[(2S)-1-[2-[(3S)-1,1-dioxothiolane-3-carbonyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide?
N-[(2S)-1-[2-[(3S)-1,1-dioxothiolane-3-carbonyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide has a molecular weight of 399.44 g/mol, XLogP of 0.16, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[2-[(3S)-1,1-dioxothiolane-3-carbonyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide is sourced from PubChem (CID 9082597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).