N-[4-(2-acetylhydrazinyl)phenyl]-3-[3-(2-piperidin-1-ylethylsulfanyl)prop-1-en-2-yloxyamino]benzenesulfonamide

C24H33N5O4S2 — CID 22887602

IUPACN-[4-(2-acetylhydrazinyl)phenyl]-3-[3-(2-piperidin-1-ylethylsulfanyl)prop-1-en-2-yloxyamino]benzenesulfonamide
SMILESC=C(CSCCN1CCCCC1)ONc1cccc(S(=O)(=O)Nc2ccc(NNC(C)=O)cc2)c1
InChIInChI=1S/C24H33N5O4S2/c1-19(18-34-16-15-29-13-4-3-5-14-29)33-27-23-7-6-8-24(17-23)35(31,32)28-22-11-9-21(10-12-22)26-25-20(2)30/h6-12,17,26-28H,1,3-5,13-16,18H2,2H3,(H,25,30)
InChIKeyKKFXGMIJAAFOGI-UHFFFAOYSA-N
MW519.69 g/mol
LogP4.03
Rot. Bonds13

About N-[4-(2-acetylhydrazinyl)phenyl]-3-[3-(2-piperidin-1-ylethylsulfanyl)prop-1-en-2-yloxyamino]benzenesulfonamide

N-[4-(2-acetylhydrazinyl)phenyl]-3-[3-(2-piperidin-1-ylethylsulfanyl)prop-1-en-2-yloxyamino]benzenesulfonamide (PubChem CID 22887602) has the molecular formula C24H33N5O4S2 and a molecular weight of 519.69 g/mol. Its IUPAC name is N-[4-(2-acetylhydrazinyl)phenyl]-3-[3-(2-piperidin-1-ylethylsulfanyl)prop-1-en-2-yloxyamino]benzenesulfonamide.

Molecular Properties

Compound NameN-[4-(2-acetylhydrazinyl)phenyl]-3-[3-(2-piperidin-1-ylethylsulfanyl)prop-1-en-2-yloxyamino]benzenesulfonamide
PubChem CID22887602
Molecular FormulaC24H33N5O4S2
Molecular Weight519.69 g/mol
Exact Mass519.20
IUPAC NameN-[4-(2-acetylhydrazinyl)phenyl]-3-[3-(2-piperidin-1-ylethylsulfanyl)prop-1-en-2-yloxyamino]benzenesulfonamide
SMILESC=C(CSCCN1CCCCC1)ONc1cccc(S(=O)(=O)Nc2ccc(NNC(C)=O)cc2)c1
InChIInChI=1S/C24H33N5O4S2/c1-19(18-34-16-15-29-13-4-3-5-14-29)33-27-23-7-6-8-24(17-23)35(31,32)28-22-11-9-21(10-12-22)26-25-20(2)30/h6-12,17,26-28H,1,3-5,13-16,18H2,2H3,(H,25,30)
InChIKeyKKFXGMIJAAFOGI-UHFFFAOYSA-N
XLogP4.03
TPSA111.80 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.69
LogP ≤ 54.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-[4-[[3-[[2-[2-(2-hydroxyethylsulfanyl)ethylsulfanyl]acetyl]amino]phenyl]sulfonylamino]phenyl]hydrazinyl]-N-(3-morpholin-4-ylpropyl)-2-oxoacetamide
CID 20725368
N-[4-[(3-hydroxyphenyl)sulfonylamino]phenyl]acetamide
CID 81264893
N-[3-(cyclohexylsulfamoyl)phenyl]acetamide
CID 47314930
5-[(3-methylphenyl)sulfonylamino]-2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]benzoic acid
CID 50766923
2-[2-(azepan-1-yl)ethylsulfanyl]-N-phenylacetamide
CID 134064612
3-(azepane-1-carbonyl)-N-(4-ethoxyphenyl)benzenesulfonamide
CID 9314938
3-(azocane-1-carbonyl)-N-(4-ethoxyphenyl)benzenesulfonamide
CID 55370420
2-(azocan-1-yl)-N-(3-methylsulfonylphenyl)acetamide
CID 8680067
4-acetamido-N-[3-[(4-chlorophenyl)sulfamoyl]phenyl]benzamide
CID 26592920
N-methyl-3-[(3-methylphenyl)sulfamoyl]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 56509866
3-(azepane-1-carbonyl)-N-phenylbenzenesulfonamide
CID 56919558
N-(4-methylphenyl)-3-(piperidine-1-carbonyl)benzenesulfonamide
CID 2361079

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-acetylhydrazinyl)phenyl]-3-[3-(2-piperidin-1-ylethylsulfanyl)prop-1-en-2-yloxyamino]benzenesulfonamide?
The IUPAC name of N-[4-(2-acetylhydrazinyl)phenyl]-3-[3-(2-piperidin-1-ylethylsulfanyl)prop-1-en-2-yloxyamino]benzenesulfonamide (CID 22887602) is N-[4-(2-acetylhydrazinyl)phenyl]-3-[3-(2-piperidin-1-ylethylsulfanyl)prop-1-en-2-yloxyamino]benzenesulfonamide.
What is the SMILES notation for N-[4-(2-acetylhydrazinyl)phenyl]-3-[3-(2-piperidin-1-ylethylsulfanyl)prop-1-en-2-yloxyamino]benzenesulfonamide?
The canonical SMILES for N-[4-(2-acetylhydrazinyl)phenyl]-3-[3-(2-piperidin-1-ylethylsulfanyl)prop-1-en-2-yloxyamino]benzenesulfonamide is C=C(CSCCN1CCCCC1)ONc1cccc(S(=O)(=O)Nc2ccc(NNC(C)=O)cc2)c1.
What is the InChIKey of N-[4-(2-acetylhydrazinyl)phenyl]-3-[3-(2-piperidin-1-ylethylsulfanyl)prop-1-en-2-yloxyamino]benzenesulfonamide?
The InChIKey is KKFXGMIJAAFOGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O4S2/c1-19(18-34-16-15-29-13-4-3-5-14-29)33-27-23-7-6-8-24(17-23)35(31,32)28-22-11-9-21(10-12-22)26-25-20(2)30/h6-12,17,26-28H,1,3-5,13-16,18H2,2H3,(H,25,30).
What are the key properties of N-[4-(2-acetylhydrazinyl)phenyl]-3-[3-(2-piperidin-1-ylethylsulfanyl)prop-1-en-2-yloxyamino]benzenesulfonamide?
N-[4-(2-acetylhydrazinyl)phenyl]-3-[3-(2-piperidin-1-ylethylsulfanyl)prop-1-en-2-yloxyamino]benzenesulfonamide has a molecular weight of 519.69 g/mol, XLogP of 4.03, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-acetylhydrazinyl)phenyl]-3-[3-(2-piperidin-1-ylethylsulfanyl)prop-1-en-2-yloxyamino]benzenesulfonamide is sourced from PubChem (CID 22887602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).