N'-(4-oxo-1-phenylsulfanyl-4-piperidin-1-ylbutan-2-yl)benzenesulfonohydrazide

C21H27N3O3S2 — CID 91106896

IUPACN'-(4-oxo-1-phenylsulfanyl-4-piperidin-1-ylbutan-2-yl)benzenesulfonohydrazide
SMILESO=C(CC(CSc1ccccc1)NNS(=O)(=O)c1ccccc1)N1CCCCC1
InChIInChI=1S/C21H27N3O3S2/c25-21(24-14-8-3-9-15-24)16-18(17-28-19-10-4-1-5-11-19)22-23-29(26,27)20-12-6-2-7-13-20/h1-2,4-7,10-13,18,22-23H,3,8-9,14-17H2
InChIKeyKSSLQYBDNDIPPB-UHFFFAOYSA-N
MW433.60 g/mol
LogP3.03
Rot. Bonds9

About N'-(4-oxo-1-phenylsulfanyl-4-piperidin-1-ylbutan-2-yl)benzenesulfonohydrazide

N'-(4-oxo-1-phenylsulfanyl-4-piperidin-1-ylbutan-2-yl)benzenesulfonohydrazide (PubChem CID 91106896) has the molecular formula C21H27N3O3S2 and a molecular weight of 433.60 g/mol. Its IUPAC name is N'-(4-oxo-1-phenylsulfanyl-4-piperidin-1-ylbutan-2-yl)benzenesulfonohydrazide.

Molecular Properties

Compound NameN'-(4-oxo-1-phenylsulfanyl-4-piperidin-1-ylbutan-2-yl)benzenesulfonohydrazide
PubChem CID91106896
Molecular FormulaC21H27N3O3S2
Molecular Weight433.60 g/mol
Exact Mass433.15
IUPAC NameN'-(4-oxo-1-phenylsulfanyl-4-piperidin-1-ylbutan-2-yl)benzenesulfonohydrazide
SMILESO=C(CC(CSc1ccccc1)NNS(=O)(=O)c1ccccc1)N1CCCCC1
InChIInChI=1S/C21H27N3O3S2/c25-21(24-14-8-3-9-15-24)16-18(17-28-19-10-4-1-5-11-19)22-23-29(26,27)20-12-6-2-7-13-20/h1-2,4-7,10-13,18,22-23H,3,8-9,14-17H2
InChIKeyKSSLQYBDNDIPPB-UHFFFAOYSA-N
XLogP3.03
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.60
LogP ≤ 53.03
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

1-(4-methylpiperazin-1-yl)-4-phenylsulfanyl-3-(propan-2-ylamino)butan-1-one
CID 21025508
(3S)-1-(azepan-1-yl)-3-phenylbutan-1-one
CID 2164015
N-[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl]benzenesulfonamide
CID 51089554
benzyl N-[(2S)-4-morpholin-4-yl-4-oxo-1-phenylsulfanylbutan-2-yl]carbamate
CID 124645577
N-[(2S)-1-oxo-1-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]propan-2-yl]benzenesulfonamide
CID 55935432
N'-(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)-3-nitrobenzenesulfonohydrazide
CID 90912674
4-(2-oxo-2-piperidin-1-ylethoxy)-N-(1-phenylethyl)benzenesulfonamide
CID 2947715
4-[2-(azepan-1-yl)-2-oxoethoxy]-N-(1-phenylethyl)benzenesulfonamide
CID 4213059
4-methoxy-N-[(1R)-1-(4-methoxyphenyl)-3-oxo-3-piperidin-1-ylpropyl]benzenesulfonamide
CID 92698423
[1-(azepan-1-yl)-1-oxopropan-2-yl] (2S)-2-(benzenesulfonamido)propanoate
CID 55935697
1-[2-(azepan-1-yl)-2-oxoethyl]-3-phenylurea
CID 24583495
(3R)-3-amino-1-(4-hydroxypiperidin-1-yl)-4-phenylsulfanylbutan-1-one
CID 155229480

Frequently Asked Questions

What is the IUPAC name of N'-(4-oxo-1-phenylsulfanyl-4-piperidin-1-ylbutan-2-yl)benzenesulfonohydrazide?
The IUPAC name of N'-(4-oxo-1-phenylsulfanyl-4-piperidin-1-ylbutan-2-yl)benzenesulfonohydrazide (CID 91106896) is N'-(4-oxo-1-phenylsulfanyl-4-piperidin-1-ylbutan-2-yl)benzenesulfonohydrazide.
What is the SMILES notation for N'-(4-oxo-1-phenylsulfanyl-4-piperidin-1-ylbutan-2-yl)benzenesulfonohydrazide?
The canonical SMILES for N'-(4-oxo-1-phenylsulfanyl-4-piperidin-1-ylbutan-2-yl)benzenesulfonohydrazide is O=C(CC(CSc1ccccc1)NNS(=O)(=O)c1ccccc1)N1CCCCC1.
What is the InChIKey of N'-(4-oxo-1-phenylsulfanyl-4-piperidin-1-ylbutan-2-yl)benzenesulfonohydrazide?
The InChIKey is KSSLQYBDNDIPPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3S2/c25-21(24-14-8-3-9-15-24)16-18(17-28-19-10-4-1-5-11-19)22-23-29(26,27)20-12-6-2-7-13-20/h1-2,4-7,10-13,18,22-23H,3,8-9,14-17H2.
What are the key properties of N'-(4-oxo-1-phenylsulfanyl-4-piperidin-1-ylbutan-2-yl)benzenesulfonohydrazide?
N'-(4-oxo-1-phenylsulfanyl-4-piperidin-1-ylbutan-2-yl)benzenesulfonohydrazide has a molecular weight of 433.60 g/mol, XLogP of 3.03, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-oxo-1-phenylsulfanyl-4-piperidin-1-ylbutan-2-yl)benzenesulfonohydrazide is sourced from PubChem (CID 91106896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).