2-[1-acetyl-4-[2-[[[4-(hydrazinecarbonyl)phenyl]methyl-phenylsulfamoyl]-methylamino]ethyl]piperazin-2-yl]ethyl 4-[(N-[2-(4-acetylpiperazin-1-yl)ethyl-methylsulfamoyl]anilino)methyl]benzoate

C48H64N10O9S2 — CID 126545873

IUPAC2-[1-acetyl-4-[2-[[[4-(hydrazinecarbonyl)phenyl]methyl-phenylsulfamoyl]-methylamino]ethyl]piperazin-2-yl]ethyl 4-[(N-[2-(4-acetylpiperazin-1-yl)ethyl-methylsulfamoyl]anilino)methyl]benzoate
SMILESCC(=O)N1CCN(CCN(C)S(=O)(=O)N(Cc2ccc(C(=O)OCCC3CN(CCN(C)S(=O)(=O)N(Cc4ccc(C(=O)NN)cc4)c4ccccc4)CCN3C(C)=O)cc2)c2ccccc2)CC1
InChIInChI=1S/C48H64N10O9S2/c1-38(59)55-31-28-53(29-32-55)26-24-51(3)68(63,64)58(45-13-9-6-10-14-45)36-41-17-21-43(22-18-41)48(62)67-34-23-46-37-54(30-33-56(46)39(2)60)27-25-52(4)69(65,66)57(44-11-7-5-8-12-44)35-40-15-19-42(20-16-40)47(61)50-49/h5-22,46H,23-37,49H2,1-4H3,(H,50,61)
InChIKeyYZFTWVPMDRDLHP-UHFFFAOYSA-N
MW989.23 g/mol
LogP2.60
Rot. Bonds21

About 2-[1-acetyl-4-[2-[[[4-(hydrazinecarbonyl)phenyl]methyl-phenylsulfamoyl]-methylamino]ethyl]piperazin-2-yl]ethyl 4-[(N-[2-(4-acetylpiperazin-1-yl)ethyl-methylsulfamoyl]anilino)methyl]benzoate

2-[1-acetyl-4-[2-[[[4-(hydrazinecarbonyl)phenyl]methyl-phenylsulfamoyl]-methylamino]ethyl]piperazin-2-yl]ethyl 4-[(N-[2-(4-acetylpiperazin-1-yl)ethyl-methylsulfamoyl]anilino)methyl]benzoate (PubChem CID 126545873) has the molecular formula C48H64N10O9S2 and a molecular weight of 989.23 g/mol. Its IUPAC name is 2-[1-acetyl-4-[2-[[[4-(hydrazinecarbonyl)phenyl]methyl-phenylsulfamoyl]-methylamino]ethyl]piperazin-2-yl]ethyl 4-[(N-[2-(4-acetylpiperazin-1-yl)ethyl-methylsulfamoyl]anilino)methyl]benzoate.

Molecular Properties

Compound Name2-[1-acetyl-4-[2-[[[4-(hydrazinecarbonyl)phenyl]methyl-phenylsulfamoyl]-methylamino]ethyl]piperazin-2-yl]ethyl 4-[(N-[2-(4-acetylpiperazin-1-yl)ethyl-methylsulfamoyl]anilino)methyl]benzoate
PubChem CID126545873
Molecular FormulaC48H64N10O9S2
Molecular Weight989.23 g/mol
Exact Mass988.43
IUPAC Name2-[1-acetyl-4-[2-[[[4-(hydrazinecarbonyl)phenyl]methyl-phenylsulfamoyl]-methylamino]ethyl]piperazin-2-yl]ethyl 4-[(N-[2-(4-acetylpiperazin-1-yl)ethyl-methylsulfamoyl]anilino)methyl]benzoate
SMILESCC(=O)N1CCN(CCN(C)S(=O)(=O)N(Cc2ccc(C(=O)OCCC3CN(CCN(C)S(=O)(=O)N(Cc4ccc(C(=O)NN)cc4)c4ccccc4)CCN3C(C)=O)cc2)c2ccccc2)CC1
InChIInChI=1S/C48H64N10O9S2/c1-38(59)55-31-28-53(29-32-55)26-24-51(3)68(63,64)58(45-13-9-6-10-14-45)36-41-17-21-43(22-18-41)48(62)67-34-23-46-37-54(30-33-56(46)39(2)60)27-25-52(4)69(65,66)57(44-11-7-5-8-12-44)35-40-15-19-42(20-16-40)47(61)50-49/h5-22,46H,23-37,49H2,1-4H3,(H,50,61)
InChIKeyYZFTWVPMDRDLHP-UHFFFAOYSA-N
XLogP2.60
TPSA209.76 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500989.23
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[2-[[[4-[hydroxy(methoxy)methyl]phenyl]methyl-phenylsulfamoyl]-methylamino]ethyl]piperazin-1-yl]ethanone
CID 126545807
methyl 4-[(N-[methyl(2-piperazin-1-ylethyl)sulfamoyl]anilino)methyl]benzoate
CID 126507925
2-amino-1-[4-[(N-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]sulfamoyl]anilino)methyl]phenyl]ethanone
CID 159567099
methanesulfonyl chloride;methyl 4-[(N-[methyl-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]sulfamoyl]anilino)methyl]benzoate;methyl 4-[(N-[methyl(2-piperazin-1-ylethyl)sulfamoyl]anilino)methyl]benzoate;hydrochloride
CID 159965732
3-(4-acetylpiperazin-1-yl)-N-[[4-(2-aminoacetyl)phenyl]methyl]-N-phenylpropane-1-sulfonamide
CID 160635120
methyl 4-[[N-(2-morpholin-4-ylethylsulfonyl)anilino]methyl]benzoate
CID 126541158
N-benzyl-N-[4-[4-(2-methoxyethyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide
CID 68578304
methyl 4-[(N-[(3R,5S)-3,5-dimethylpiperazin-1-yl]sulfonylanilino)methyl]benzoate;hydrochloride
CID 146221567
N-[[4-(2-aminoacetyl)phenyl]methyl]-N-phenyl-2-piperidin-1-ylethanesulfonamide;methyl 4-[[N-(2-piperidin-1-ylethylsulfonyl)anilino]methyl]benzoate
CID 162151350
N-[[4-(2-aminoacetyl)phenyl]methyl]-3-[(3S)-3-fluoropyrrolidin-1-yl]-N-phenylpropane-1-sulfonamide;methyl 4-[[N-[3-[(3S)-3-fluoropyrrolidin-1-yl]propylsulfonyl]anilino]methyl]benzoate
CID 162027373
methyl 4-[(N-piperidin-1-ylsulfonylanilino)methyl]benzoate
CID 159868704
3-(4-azaspiro[2.4]heptan-4-yl)-N-[[4-(hydrazinecarbonyl)phenyl]methyl]-N-phenylpropane-1-sulfonamide
CID 126541149

Frequently Asked Questions

What is the IUPAC name of 2-[1-acetyl-4-[2-[[[4-(hydrazinecarbonyl)phenyl]methyl-phenylsulfamoyl]-methylamino]ethyl]piperazin-2-yl]ethyl 4-[(N-[2-(4-acetylpiperazin-1-yl)ethyl-methylsulfamoyl]anilino)methyl]benzoate?
The IUPAC name of 2-[1-acetyl-4-[2-[[[4-(hydrazinecarbonyl)phenyl]methyl-phenylsulfamoyl]-methylamino]ethyl]piperazin-2-yl]ethyl 4-[(N-[2-(4-acetylpiperazin-1-yl)ethyl-methylsulfamoyl]anilino)methyl]benzoate (CID 126545873) is 2-[1-acetyl-4-[2-[[[4-(hydrazinecarbonyl)phenyl]methyl-phenylsulfamoyl]-methylamino]ethyl]piperazin-2-yl]ethyl 4-[(N-[2-(4-acetylpiperazin-1-yl)ethyl-methylsulfamoyl]anilino)methyl]benzoate.
What is the SMILES notation for 2-[1-acetyl-4-[2-[[[4-(hydrazinecarbonyl)phenyl]methyl-phenylsulfamoyl]-methylamino]ethyl]piperazin-2-yl]ethyl 4-[(N-[2-(4-acetylpiperazin-1-yl)ethyl-methylsulfamoyl]anilino)methyl]benzoate?
The canonical SMILES for 2-[1-acetyl-4-[2-[[[4-(hydrazinecarbonyl)phenyl]methyl-phenylsulfamoyl]-methylamino]ethyl]piperazin-2-yl]ethyl 4-[(N-[2-(4-acetylpiperazin-1-yl)ethyl-methylsulfamoyl]anilino)methyl]benzoate is CC(=O)N1CCN(CCN(C)S(=O)(=O)N(Cc2ccc(C(=O)OCCC3CN(CCN(C)S(=O)(=O)N(Cc4ccc(C(=O)NN)cc4)c4ccccc4)CCN3C(C)=O)cc2)c2ccccc2)CC1.
What is the InChIKey of 2-[1-acetyl-4-[2-[[[4-(hydrazinecarbonyl)phenyl]methyl-phenylsulfamoyl]-methylamino]ethyl]piperazin-2-yl]ethyl 4-[(N-[2-(4-acetylpiperazin-1-yl)ethyl-methylsulfamoyl]anilino)methyl]benzoate?
The InChIKey is YZFTWVPMDRDLHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H64N10O9S2/c1-38(59)55-31-28-53(29-32-55)26-24-51(3)68(63,64)58(45-13-9-6-10-14-45)36-41-17-21-43(22-18-41)48(62)67-34-23-46-37-54(30-33-56(46)39(2)60)27-25-52(4)69(65,66)57(44-11-7-5-8-12-44)35-40-15-19-42(20-16-40)47(61)50-49/h5-22,46H,23-37,49H2,1-4H3,(H,50,61).
What are the key properties of 2-[1-acetyl-4-[2-[[[4-(hydrazinecarbonyl)phenyl]methyl-phenylsulfamoyl]-methylamino]ethyl]piperazin-2-yl]ethyl 4-[(N-[2-(4-acetylpiperazin-1-yl)ethyl-methylsulfamoyl]anilino)methyl]benzoate?
2-[1-acetyl-4-[2-[[[4-(hydrazinecarbonyl)phenyl]methyl-phenylsulfamoyl]-methylamino]ethyl]piperazin-2-yl]ethyl 4-[(N-[2-(4-acetylpiperazin-1-yl)ethyl-methylsulfamoyl]anilino)methyl]benzoate has a molecular weight of 989.23 g/mol, XLogP of 2.60, 21 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-acetyl-4-[2-[[[4-(hydrazinecarbonyl)phenyl]methyl-phenylsulfamoyl]-methylamino]ethyl]piperazin-2-yl]ethyl 4-[(N-[2-(4-acetylpiperazin-1-yl)ethyl-methylsulfamoyl]anilino)methyl]benzoate is sourced from PubChem (CID 126545873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).