N-[(2S)-1-[2-(4-ethoxybenzoyl)hydrazinyl]-1-oxopropan-2-yl]-4-fluorobenzenesulfonamide

C18H20FN3O5S — CID 9327605

IUPACN-[(2S)-1-[2-(4-ethoxybenzoyl)hydrazinyl]-1-oxopropan-2-yl]-4-fluorobenzenesulfonamide
SMILESCCOc1ccc(C(=O)NNC(=O)[C@H](C)NS(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C18H20FN3O5S/c1-3-27-15-8-4-13(5-9-15)18(24)21-20-17(23)12(2)22-28(25,26)16-10-6-14(19)7-11-16/h4-12,22H,3H2,1-2H3,(H,20,23)(H,21,24)/t12-/m0/s1
InChIKeyJOTAACZRXCMPIP-LBPRGKRZSA-N
MW409.44 g/mol
LogP1.35
Rot. Bonds7

About N-[(2S)-1-[2-(4-ethoxybenzoyl)hydrazinyl]-1-oxopropan-2-yl]-4-fluorobenzenesulfonamide

N-[(2S)-1-[2-(4-ethoxybenzoyl)hydrazinyl]-1-oxopropan-2-yl]-4-fluorobenzenesulfonamide (PubChem CID 9327605) has the molecular formula C18H20FN3O5S and a molecular weight of 409.44 g/mol. Its IUPAC name is N-[(2S)-1-[2-(4-ethoxybenzoyl)hydrazinyl]-1-oxopropan-2-yl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[(2S)-1-[2-(4-ethoxybenzoyl)hydrazinyl]-1-oxopropan-2-yl]-4-fluorobenzenesulfonamide
PubChem CID9327605
Molecular FormulaC18H20FN3O5S
Molecular Weight409.44 g/mol
Exact Mass409.11
IUPAC NameN-[(2S)-1-[2-(4-ethoxybenzoyl)hydrazinyl]-1-oxopropan-2-yl]-4-fluorobenzenesulfonamide
SMILESCCOc1ccc(C(=O)NNC(=O)[C@H](C)NS(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C18H20FN3O5S/c1-3-27-15-8-4-13(5-9-15)18(24)21-20-17(23)12(2)22-28(25,26)16-10-6-14(19)7-11-16/h4-12,22H,3H2,1-2H3,(H,20,23)(H,21,24)/t12-/m0/s1
InChIKeyJOTAACZRXCMPIP-LBPRGKRZSA-N
XLogP1.35
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 51.35
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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Related Compounds

4-fluoro-N-[(2S)-1-[2-(4-methylbenzoyl)hydrazinyl]-1-oxopropan-2-yl]benzenesulfonamide
CID 9366130
N-[(2R)-butan-2-yl]-4-[[(4-ethoxybenzoyl)amino]carbamoyl]benzenesulfonamide
CID 9492699
2-[(4-ethoxyphenyl)sulfonylamino]-N-[(4-fluorophenyl)methyl]propanamide
CID 43872766
N-tert-butyl-2-[(4-ethoxyphenyl)sulfonylamino]propanamide
CID 51233702
(2R)-N-(3,4-difluorophenyl)-2-[(4-ethoxyphenyl)sulfonylamino]propanamide
CID 28549425
4-ethoxy-N'-(4-propan-2-ylphenyl)sulfonylbenzohydrazide
CID 8617267
4-(butan-2-ylsulfamoyl)-N-[2-(4-fluorophenoxy)ethyl]benzamide
CID 46597927
4-[[1-[4-(4-fluorophenoxy)butylamino]-1-oxopropan-2-yl]sulfamoyl]benzamide
CID 71848474
4-[[(2R)-1-[4-(4-fluorophenoxy)butylamino]-1-oxopropan-2-yl]sulfamoyl]benzamide
CID 97000634
(2R)-N-ethyl-2-[(4-fluorophenyl)sulfonylamino]propanamide
CID 51424939
4-ethoxy-N-[2-[2-(4-ethoxybenzoyl)hydrazinyl]-2-oxoethyl]benzenesulfonamide
CID 9492767
2-[(4-bromophenyl)sulfonylamino]-N-(4-ethoxyphenyl)propanamide
CID 4234140

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[2-(4-ethoxybenzoyl)hydrazinyl]-1-oxopropan-2-yl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[(2S)-1-[2-(4-ethoxybenzoyl)hydrazinyl]-1-oxopropan-2-yl]-4-fluorobenzenesulfonamide (CID 9327605) is N-[(2S)-1-[2-(4-ethoxybenzoyl)hydrazinyl]-1-oxopropan-2-yl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[(2S)-1-[2-(4-ethoxybenzoyl)hydrazinyl]-1-oxopropan-2-yl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[(2S)-1-[2-(4-ethoxybenzoyl)hydrazinyl]-1-oxopropan-2-yl]-4-fluorobenzenesulfonamide is CCOc1ccc(C(=O)NNC(=O)[C@H](C)NS(=O)(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of N-[(2S)-1-[2-(4-ethoxybenzoyl)hydrazinyl]-1-oxopropan-2-yl]-4-fluorobenzenesulfonamide?
The InChIKey is JOTAACZRXCMPIP-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H20FN3O5S/c1-3-27-15-8-4-13(5-9-15)18(24)21-20-17(23)12(2)22-28(25,26)16-10-6-14(19)7-11-16/h4-12,22H,3H2,1-2H3,(H,20,23)(H,21,24)/t12-/m0/s1.
What are the key properties of N-[(2S)-1-[2-(4-ethoxybenzoyl)hydrazinyl]-1-oxopropan-2-yl]-4-fluorobenzenesulfonamide?
N-[(2S)-1-[2-(4-ethoxybenzoyl)hydrazinyl]-1-oxopropan-2-yl]-4-fluorobenzenesulfonamide has a molecular weight of 409.44 g/mol, XLogP of 1.35, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[2-(4-ethoxybenzoyl)hydrazinyl]-1-oxopropan-2-yl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 9327605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).