2-[2-[4-[[3-[[2-[2-(2-hydroxyethylsulfanyl)ethylsulfanyl]acetyl]amino]phenyl]sulfonylamino]phenyl]hydrazinyl]-N-(3-morpholin-4-ylpropyl)-2-oxoacetamide

C27H38N6O7S3 — CID 20725368

IUPAC2-[2-[4-[[3-[[2-[2-(2-hydroxyethylsulfanyl)ethylsulfanyl]acetyl]amino]phenyl]sulfonylamino]phenyl]hydrazinyl]-N-(3-morpholin-4-ylpropyl)-2-oxoacetamide
SMILESO=C(CSCCSCCO)Nc1cccc(S(=O)(=O)Nc2ccc(NNC(=O)C(=O)NCCCN3CCOCC3)cc2)c1
InChIInChI=1S/C27H38N6O7S3/c34-13-16-41-17-18-42-20-25(35)29-23-3-1-4-24(19-23)43(38,39)32-22-7-5-21(6-8-22)30-31-27(37)26(36)28-9-2-10-33-11-14-40-15-12-33/h1,3-8,19,30,32,34H,2,9-18,20H2,(H,28,36)(H,29,35)(H,31,37)
InChIKeyLVSNDJJAWDJKNA-UHFFFAOYSA-N
MW654.84 g/mol
LogP1.17
Rot. Bonds17

About 2-[2-[4-[[3-[[2-[2-(2-hydroxyethylsulfanyl)ethylsulfanyl]acetyl]amino]phenyl]sulfonylamino]phenyl]hydrazinyl]-N-(3-morpholin-4-ylpropyl)-2-oxoacetamide

2-[2-[4-[[3-[[2-[2-(2-hydroxyethylsulfanyl)ethylsulfanyl]acetyl]amino]phenyl]sulfonylamino]phenyl]hydrazinyl]-N-(3-morpholin-4-ylpropyl)-2-oxoacetamide (PubChem CID 20725368) has the molecular formula C27H38N6O7S3 and a molecular weight of 654.84 g/mol. Its IUPAC name is 2-[2-[4-[[3-[[2-[2-(2-hydroxyethylsulfanyl)ethylsulfanyl]acetyl]amino]phenyl]sulfonylamino]phenyl]hydrazinyl]-N-(3-morpholin-4-ylpropyl)-2-oxoacetamide.

Molecular Properties

Compound Name2-[2-[4-[[3-[[2-[2-(2-hydroxyethylsulfanyl)ethylsulfanyl]acetyl]amino]phenyl]sulfonylamino]phenyl]hydrazinyl]-N-(3-morpholin-4-ylpropyl)-2-oxoacetamide
PubChem CID20725368
Molecular FormulaC27H38N6O7S3
Molecular Weight654.84 g/mol
Exact Mass654.20
IUPAC Name2-[2-[4-[[3-[[2-[2-(2-hydroxyethylsulfanyl)ethylsulfanyl]acetyl]amino]phenyl]sulfonylamino]phenyl]hydrazinyl]-N-(3-morpholin-4-ylpropyl)-2-oxoacetamide
SMILESO=C(CSCCSCCO)Nc1cccc(S(=O)(=O)Nc2ccc(NNC(=O)C(=O)NCCCN3CCOCC3)cc2)c1
InChIInChI=1S/C27H38N6O7S3/c34-13-16-41-17-18-42-20-25(35)29-23-3-1-4-24(19-23)43(38,39)32-22-7-5-21(6-8-22)30-31-27(37)26(36)28-9-2-10-33-11-14-40-15-12-33/h1,3-8,19,30,32,34H,2,9-18,20H2,(H,28,36)(H,29,35)(H,31,37)
InChIKeyLVSNDJJAWDJKNA-UHFFFAOYSA-N
XLogP1.17
TPSA178.20 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500654.84
LogP ≤ 51.17
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-[2-[4-[[3-[[2-[2-(2-hydroxyethylsulfanyl)ethylsulfanyl]acetyl]amino]phenyl]sulfonylamino]phenyl]hydrazinyl]-N-(3-morpholin-4-ylpropyl)-2-oxoacetamide with MolForge

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Related Compounds

2-(2-anilino-2-oxoethyl)sulfanyl-N-(3-morpholin-4-ylpropyl)acetamide
CID 39083495
1-[2-[3-[[3-methoxy-4-[2-[2-(3-morpholin-4-ylpropylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]anilino]-2-oxoethyl]-N-[4-[[1-[2-[3-[[3-methoxy-4-[2-[2-(3-morpholin-4-ylpropylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]anilino]-2-oxoethyl]-5-methylpyridin-1-ium-3-yl]methoxyamino]butyl]-5-methylpyridin-1-ium-3-carboxamide
CID 20652853
2-[[2-[1-[2-[2-[3-[[2-carboxy-6-methyl-3-[[4-[2-[2-(3-morpholin-4-ylpropylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]phenyl]carbamoyl]pyridin-1-ium-1-yl]ethylsulfanyl]ethyl]pyridin-1-ium-3-yl]acetyl]amino]-3-methyl-6-[[4-[2-[2-(3-morpholin-4-ylpropylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]benzoic acid
CID 25084549
3-[(4-butylphenyl)sulfamoyl]-N-(3-morpholin-4-ylpropyl)benzamide
CID 55347238
1-[4-[(3-methoxyphenyl)sulfonylamino]phenyl]-N-(3-morpholin-4-ylpropyl)cyclopropane-1-carboxamide
CID 46378229
1-[1-[3-[[3-methoxy-4-[2-[2-(3-morpholin-4-ylpropylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]anilino]-2-methyl-1-oxopropan-2-yl]-N-[4-[[1-[1-[3-[3-methoxy-4-[2-[2-(3-morpholin-4-ylpropylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfinamoylanilino]-2-methyl-1-oxopropan-2-yl]pyridin-1-ium-3-yl]methoxyamino]butyl]pyridin-1-ium-3-carboxamide
CID 59123610
N-(3-chloro-4-morpholin-4-ylphenyl)-2-(2-hydroxyethylsulfanyl)acetamide
CID 2981140
N'-(4-carbamoylphenyl)-N-(3-morpholin-4-ylpropyl)oxamide
CID 7584971
3-[(3-fluoro-4-methylphenyl)sulfonylamino]-N-(3-morpholin-4-ylpropyl)benzamide
CID 24687436
N-[4-(2-acetylhydrazinyl)phenyl]-3-[3-(2-piperidin-1-ylethylsulfanyl)prop-1-en-2-yloxyamino]benzenesulfonamide
CID 22887602
3-methyl-N-[4-(2-morpholin-4-ylethylamino)phenyl]benzenesulfonamide
CID 112981487
N'-(2,6-dimethylphenyl)-N-(3-morpholin-4-ylpropyl)oxamide
CID 2291523

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[[3-[[2-[2-(2-hydroxyethylsulfanyl)ethylsulfanyl]acetyl]amino]phenyl]sulfonylamino]phenyl]hydrazinyl]-N-(3-morpholin-4-ylpropyl)-2-oxoacetamide?
The IUPAC name of 2-[2-[4-[[3-[[2-[2-(2-hydroxyethylsulfanyl)ethylsulfanyl]acetyl]amino]phenyl]sulfonylamino]phenyl]hydrazinyl]-N-(3-morpholin-4-ylpropyl)-2-oxoacetamide (CID 20725368) is 2-[2-[4-[[3-[[2-[2-(2-hydroxyethylsulfanyl)ethylsulfanyl]acetyl]amino]phenyl]sulfonylamino]phenyl]hydrazinyl]-N-(3-morpholin-4-ylpropyl)-2-oxoacetamide.
What is the SMILES notation for 2-[2-[4-[[3-[[2-[2-(2-hydroxyethylsulfanyl)ethylsulfanyl]acetyl]amino]phenyl]sulfonylamino]phenyl]hydrazinyl]-N-(3-morpholin-4-ylpropyl)-2-oxoacetamide?
The canonical SMILES for 2-[2-[4-[[3-[[2-[2-(2-hydroxyethylsulfanyl)ethylsulfanyl]acetyl]amino]phenyl]sulfonylamino]phenyl]hydrazinyl]-N-(3-morpholin-4-ylpropyl)-2-oxoacetamide is O=C(CSCCSCCO)Nc1cccc(S(=O)(=O)Nc2ccc(NNC(=O)C(=O)NCCCN3CCOCC3)cc2)c1.
What is the InChIKey of 2-[2-[4-[[3-[[2-[2-(2-hydroxyethylsulfanyl)ethylsulfanyl]acetyl]amino]phenyl]sulfonylamino]phenyl]hydrazinyl]-N-(3-morpholin-4-ylpropyl)-2-oxoacetamide?
The InChIKey is LVSNDJJAWDJKNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N6O7S3/c34-13-16-41-17-18-42-20-25(35)29-23-3-1-4-24(19-23)43(38,39)32-22-7-5-21(6-8-22)30-31-27(37)26(36)28-9-2-10-33-11-14-40-15-12-33/h1,3-8,19,30,32,34H,2,9-18,20H2,(H,28,36)(H,29,35)(H,31,37).
What are the key properties of 2-[2-[4-[[3-[[2-[2-(2-hydroxyethylsulfanyl)ethylsulfanyl]acetyl]amino]phenyl]sulfonylamino]phenyl]hydrazinyl]-N-(3-morpholin-4-ylpropyl)-2-oxoacetamide?
2-[2-[4-[[3-[[2-[2-(2-hydroxyethylsulfanyl)ethylsulfanyl]acetyl]amino]phenyl]sulfonylamino]phenyl]hydrazinyl]-N-(3-morpholin-4-ylpropyl)-2-oxoacetamide has a molecular weight of 654.84 g/mol, XLogP of 1.17, 17 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[[3-[[2-[2-(2-hydroxyethylsulfanyl)ethylsulfanyl]acetyl]amino]phenyl]sulfonylamino]phenyl]hydrazinyl]-N-(3-morpholin-4-ylpropyl)-2-oxoacetamide is sourced from PubChem (CID 20725368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).