2-amino-1-[4-[(N-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]sulfamoyl]anilino)methyl]phenyl]ethanone

C23H33N5O3S — CID 159567099

IUPAC2-amino-1-[4-[(N-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]sulfamoyl]anilino)methyl]phenyl]ethanone
SMILESCN1CCN(CCN(C)S(=O)(=O)N(Cc2ccc(C(=O)CN)cc2)c2ccccc2)CC1
InChIInChI=1S/C23H33N5O3S/c1-25-12-15-27(16-13-25)17-14-26(2)32(30,31)28(22-6-4-3-5-7-22)19-20-8-10-21(11-9-20)23(29)18-24/h3-11H,12-19,24H2,1-2H3
InChIKeyPNTFVFRUFRVLII-UHFFFAOYSA-N
MW459.62 g/mol
LogP1.26
Rot. Bonds10

About 2-amino-1-[4-[(N-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]sulfamoyl]anilino)methyl]phenyl]ethanone

2-amino-1-[4-[(N-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]sulfamoyl]anilino)methyl]phenyl]ethanone (PubChem CID 159567099) has the molecular formula C23H33N5O3S and a molecular weight of 459.62 g/mol. Its IUPAC name is 2-amino-1-[4-[(N-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]sulfamoyl]anilino)methyl]phenyl]ethanone.

Molecular Properties

Compound Name2-amino-1-[4-[(N-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]sulfamoyl]anilino)methyl]phenyl]ethanone
PubChem CID159567099
Molecular FormulaC23H33N5O3S
Molecular Weight459.62 g/mol
Exact Mass459.23
IUPAC Name2-amino-1-[4-[(N-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]sulfamoyl]anilino)methyl]phenyl]ethanone
SMILESCN1CCN(CCN(C)S(=O)(=O)N(Cc2ccc(C(=O)CN)cc2)c2ccccc2)CC1
InChIInChI=1S/C23H33N5O3S/c1-25-12-15-27(16-13-25)17-14-26(2)32(30,31)28(22-6-4-3-5-7-22)19-20-8-10-21(11-9-20)23(29)18-24/h3-11H,12-19,24H2,1-2H3
InChIKeyPNTFVFRUFRVLII-UHFFFAOYSA-N
XLogP1.26
TPSA90.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.62
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-amino-1-[4-[(N-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]sulfamoyl]anilino)methyl]phenyl]ethanone with MolForge

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Related Compounds

methyl 4-[(N-[methyl(2-piperazin-1-ylethyl)sulfamoyl]anilino)methyl]benzoate
CID 126507925
N-[[4-(2-aminoacetyl)phenyl]methyl]-2-(4-benzylpiperazin-1-yl)-N-phenylethanesulfonamide
CID 159257184
3-(4-acetylpiperazin-1-yl)-N-[[4-(2-aminoacetyl)phenyl]methyl]-N-phenylpropane-1-sulfonamide
CID 160635120
1-[4-[2-[[[4-[hydroxy(methoxy)methyl]phenyl]methyl-phenylsulfamoyl]-methylamino]ethyl]piperazin-1-yl]ethanone
CID 126545807
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
N-[[4-(2-aminoacetyl)phenyl]methyl]-N-phenyl-2-piperidin-1-ylethanesulfonamide;methyl 4-[[N-(2-piperidin-1-ylethylsulfonyl)anilino]methyl]benzoate
CID 162151350
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
tert-butyl N-[1-[2-[[4-(2-aminoacetyl)phenyl]methyl-phenylsulfamoyl]ethyl]piperidin-4-yl]carbamate
CID 160636730
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
tert-butyl N-[1-[2-[[4-(2-aminoacetyl)phenyl]methyl-phenylsulfamoyl]ethyl]piperidin-4-yl]carbamate;methyl 4-[[N-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethylsulfonyl]anilino]methyl]benzoate
CID 160636729
N-benzyl-N-[2-(4-methylpiperazin-1-yl)ethyl]methanesulfonamide
CID 110670077
N-methyl-3-(4-methylpiperazin-1-yl)-N-phenylpropanamide
CID 110856844

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[4-[(N-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]sulfamoyl]anilino)methyl]phenyl]ethanone?
The IUPAC name of 2-amino-1-[4-[(N-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]sulfamoyl]anilino)methyl]phenyl]ethanone (CID 159567099) is 2-amino-1-[4-[(N-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]sulfamoyl]anilino)methyl]phenyl]ethanone.
What is the SMILES notation for 2-amino-1-[4-[(N-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]sulfamoyl]anilino)methyl]phenyl]ethanone?
The canonical SMILES for 2-amino-1-[4-[(N-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]sulfamoyl]anilino)methyl]phenyl]ethanone is CN1CCN(CCN(C)S(=O)(=O)N(Cc2ccc(C(=O)CN)cc2)c2ccccc2)CC1.
What is the InChIKey of 2-amino-1-[4-[(N-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]sulfamoyl]anilino)methyl]phenyl]ethanone?
The InChIKey is PNTFVFRUFRVLII-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O3S/c1-25-12-15-27(16-13-25)17-14-26(2)32(30,31)28(22-6-4-3-5-7-22)19-20-8-10-21(11-9-20)23(29)18-24/h3-11H,12-19,24H2,1-2H3.
What are the key properties of 2-amino-1-[4-[(N-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]sulfamoyl]anilino)methyl]phenyl]ethanone?
2-amino-1-[4-[(N-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]sulfamoyl]anilino)methyl]phenyl]ethanone has a molecular weight of 459.62 g/mol, XLogP of 1.26, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[4-[(N-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]sulfamoyl]anilino)methyl]phenyl]ethanone is sourced from PubChem (CID 159567099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).