4-fluoro-N-[3-[2-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoyl]hydrazinyl]-3-oxopropyl]benzenesulfonamide

C20H21FN6O4S2 — CID 24636444

IUPAC4-fluoro-N-[3-[2-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoyl]hydrazinyl]-3-oxopropyl]benzenesulfonamide
SMILESCn1cnnc1SCc1ccc(C(=O)NNC(=O)CCNS(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C20H21FN6O4S2/c1-27-13-22-26-20(27)32-12-14-2-4-15(5-3-14)19(29)25-24-18(28)10-11-23-33(30,31)17-8-6-16(21)7-9-17/h2-9,13,23H,10-12H2,1H3,(H,24,28)(H,25,29)
InChIKeyGXGGDYSGHYIQQC-UHFFFAOYSA-N
MW492.56 g/mol
LogP1.38
Rot. Bonds9

About 4-fluoro-N-[3-[2-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoyl]hydrazinyl]-3-oxopropyl]benzenesulfonamide

4-fluoro-N-[3-[2-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoyl]hydrazinyl]-3-oxopropyl]benzenesulfonamide (PubChem CID 24636444) has the molecular formula C20H21FN6O4S2 and a molecular weight of 492.56 g/mol. Its IUPAC name is 4-fluoro-N-[3-[2-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoyl]hydrazinyl]-3-oxopropyl]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-[3-[2-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoyl]hydrazinyl]-3-oxopropyl]benzenesulfonamide
PubChem CID24636444
Molecular FormulaC20H21FN6O4S2
Molecular Weight492.56 g/mol
Exact Mass492.10
IUPAC Name4-fluoro-N-[3-[2-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoyl]hydrazinyl]-3-oxopropyl]benzenesulfonamide
SMILESCn1cnnc1SCc1ccc(C(=O)NNC(=O)CCNS(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C20H21FN6O4S2/c1-27-13-22-26-20(27)32-12-14-2-4-15(5-3-14)19(29)25-24-18(28)10-11-23-33(30,31)17-8-6-16(21)7-9-17/h2-9,13,23H,10-12H2,1H3,(H,24,28)(H,25,29)
InChIKeyGXGGDYSGHYIQQC-UHFFFAOYSA-N
XLogP1.38
TPSA135.08 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.56
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-(4-fluorophenyl)-N'-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoyl]furan-2-carbohydrazide
CID 24502732
4-fluoro-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]benzenesulfonamide
CID 135347426
4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N'-(4-nitrophenyl)sulfonylbenzohydrazide
CID 3588746
4-tert-butyl-N-[3-[2-(4-fluorobenzoyl)hydrazinyl]-3-oxopropyl]benzenesulfonamide
CID 9340595
3-fluoro-4-methoxy-N'-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoyl]benzohydrazide
CID 18274823
1-(3-methylsulfanylpropyl)-3-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoyl]amino]thiourea
CID 8625599
N-[(Z)-1-(2-fluorophenyl)ethylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
CID 7987781
4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[(Z)-1-phenylpropylideneamino]benzamide
CID 7959496
4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[(Z)-[(2R)-2-phenylpropylidene]amino]benzamide
CID 9239934
N'-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoyl]-2-(phenoxymethyl)benzohydrazide
CID 24513930
4-fluoro-N'-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide
CID 40969712
3-[(4-fluorophenyl)sulfonylamino]-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]propanamide
CID 55708983

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[3-[2-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoyl]hydrazinyl]-3-oxopropyl]benzenesulfonamide?
The IUPAC name of 4-fluoro-N-[3-[2-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoyl]hydrazinyl]-3-oxopropyl]benzenesulfonamide (CID 24636444) is 4-fluoro-N-[3-[2-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoyl]hydrazinyl]-3-oxopropyl]benzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-[3-[2-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoyl]hydrazinyl]-3-oxopropyl]benzenesulfonamide?
The canonical SMILES for 4-fluoro-N-[3-[2-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoyl]hydrazinyl]-3-oxopropyl]benzenesulfonamide is Cn1cnnc1SCc1ccc(C(=O)NNC(=O)CCNS(=O)(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of 4-fluoro-N-[3-[2-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoyl]hydrazinyl]-3-oxopropyl]benzenesulfonamide?
The InChIKey is GXGGDYSGHYIQQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN6O4S2/c1-27-13-22-26-20(27)32-12-14-2-4-15(5-3-14)19(29)25-24-18(28)10-11-23-33(30,31)17-8-6-16(21)7-9-17/h2-9,13,23H,10-12H2,1H3,(H,24,28)(H,25,29).
What are the key properties of 4-fluoro-N-[3-[2-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoyl]hydrazinyl]-3-oxopropyl]benzenesulfonamide?
4-fluoro-N-[3-[2-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoyl]hydrazinyl]-3-oxopropyl]benzenesulfonamide has a molecular weight of 492.56 g/mol, XLogP of 1.38, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[3-[2-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoyl]hydrazinyl]-3-oxopropyl]benzenesulfonamide is sourced from PubChem (CID 24636444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).