N-[3-[2-[7-[(Z)-3-(dimethylamino)-3-oxoprop-1-enyl]sulfanyl-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propylsulfamoyl]-4-(2-ethoxyethoxy)phenyl]-2-(2,4-dimethylphenoxy)propanamide

C34H45N7O7S2 — CID 59899956

IUPACN-[3-[2-[7-[(Z)-3-(dimethylamino)-3-oxoprop-1-enyl]sulfanyl-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propylsulfamoyl]-4-(2-ethoxyethoxy)phenyl]-2-(2,4-dimethylphenoxy)propanamide
SMILESCCOCCOc1ccc(NC(=O)C(C)Oc2ccc(C)cc2C)cc1S(=O)(=O)NCC(C)c1nc2c(S/C=C\C(=O)N(C)C)c(C)[nH]n2n1
InChIInChI=1S/C34H45N7O7S2/c1-9-46-15-16-47-28-13-11-26(36-34(43)25(6)48-27-12-10-21(2)18-22(27)3)19-29(28)50(44,45)35-20-23(4)32-37-33-31(24(5)38-41(33)39-32)49-17-14-30(42)40(7)8/h10-14,17-19,23,25,35,38H,9,15-16,20H2,1-8H3,(H,36,43)/b17-14-
InChIKeyMQFURFAYRAMKMD-VKAVYKQESA-N
MW727.91 g/mol
LogP4.58
Rot. Bonds17

About N-[3-[2-[7-[(Z)-3-(dimethylamino)-3-oxoprop-1-enyl]sulfanyl-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propylsulfamoyl]-4-(2-ethoxyethoxy)phenyl]-2-(2,4-dimethylphenoxy)propanamide

N-[3-[2-[7-[(Z)-3-(dimethylamino)-3-oxoprop-1-enyl]sulfanyl-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propylsulfamoyl]-4-(2-ethoxyethoxy)phenyl]-2-(2,4-dimethylphenoxy)propanamide (PubChem CID 59899956) has the molecular formula C34H45N7O7S2 and a molecular weight of 727.91 g/mol. Its IUPAC name is N-[3-[2-[7-[(Z)-3-(dimethylamino)-3-oxoprop-1-enyl]sulfanyl-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propylsulfamoyl]-4-(2-ethoxyethoxy)phenyl]-2-(2,4-dimethylphenoxy)propanamide.

Molecular Properties

Compound NameN-[3-[2-[7-[(Z)-3-(dimethylamino)-3-oxoprop-1-enyl]sulfanyl-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propylsulfamoyl]-4-(2-ethoxyethoxy)phenyl]-2-(2,4-dimethylphenoxy)propanamide
PubChem CID59899956
Molecular FormulaC34H45N7O7S2
Molecular Weight727.91 g/mol
Exact Mass727.28
IUPAC NameN-[3-[2-[7-[(Z)-3-(dimethylamino)-3-oxoprop-1-enyl]sulfanyl-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propylsulfamoyl]-4-(2-ethoxyethoxy)phenyl]-2-(2,4-dimethylphenoxy)propanamide
SMILESCCOCCOc1ccc(NC(=O)C(C)Oc2ccc(C)cc2C)cc1S(=O)(=O)NCC(C)c1nc2c(S/C=C\C(=O)N(C)C)c(C)[nH]n2n1
InChIInChI=1S/C34H45N7O7S2/c1-9-46-15-16-47-28-13-11-26(36-34(43)25(6)48-27-12-10-21(2)18-22(27)3)19-29(28)50(44,45)35-20-23(4)32-37-33-31(24(5)38-41(33)39-32)49-17-14-30(42)40(7)8/h10-14,17-19,23,25,35,38H,9,15-16,20H2,1-8H3,(H,36,43)/b17-14-
InChIKeyMQFURFAYRAMKMD-VKAVYKQESA-N
XLogP4.58
TPSA169.25 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.91
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[3-[2-[7-[(Z)-3-(dimethylamino)-3-oxoprop-1-enyl]sulfanyl-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propylsulfamoyl]-4-(2-ethoxyethoxy)phenyl]-2-(2,4-dimethylphenoxy)propanamide with MolForge

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Related Compounds

N-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]-4-(2,4-dimethylphenoxy)butanamide
CID 54390352
2-(2-bromo-4-methylphenoxy)-N-[3-(dimethylsulfamoyl)-4-ethoxyphenyl]propanamide
CID 55773525
2-(2,4-dimethylphenoxy)-N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]propanamide
CID 17108697
2-(2,5-dimethylphenoxy)-N-[4-(2-ethoxyethoxy)phenyl]propanamide
CID 17130600
2-(2,4-dimethylphenoxy)-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]propanamide
CID 53266438
(2S)-2-(2,4-dimethylphenoxy)-N-(3-methylphenyl)propanamide
CID 837580
(2R)-2-(2,4-dimethylphenoxy)-N-(3-methylphenyl)propanamide
CID 837579
2-(2,4-dimethylphenoxy)-N-(3,5-dimethylphenyl)propanamide
CID 6916117
2-(2-chloro-5-methylphenoxy)-N-[3-(diethylsulfamoyl)-4-ethoxyphenyl]propanamide
CID 55792391
N-(4-tert-butylphenyl)-2-(2,4-dimethylphenoxy)propanamide
CID 53266783
N-(4-butylphenyl)-2-(2,4-dimethylphenoxy)propanamide
CID 53266463
(2R)-N-(3,4-difluorophenyl)-2-(2,4-dimethylphenoxy)propanamide
CID 9173713

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[7-[(Z)-3-(dimethylamino)-3-oxoprop-1-enyl]sulfanyl-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propylsulfamoyl]-4-(2-ethoxyethoxy)phenyl]-2-(2,4-dimethylphenoxy)propanamide?
The IUPAC name of N-[3-[2-[7-[(Z)-3-(dimethylamino)-3-oxoprop-1-enyl]sulfanyl-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propylsulfamoyl]-4-(2-ethoxyethoxy)phenyl]-2-(2,4-dimethylphenoxy)propanamide (CID 59899956) is N-[3-[2-[7-[(Z)-3-(dimethylamino)-3-oxoprop-1-enyl]sulfanyl-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propylsulfamoyl]-4-(2-ethoxyethoxy)phenyl]-2-(2,4-dimethylphenoxy)propanamide.
What is the SMILES notation for N-[3-[2-[7-[(Z)-3-(dimethylamino)-3-oxoprop-1-enyl]sulfanyl-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propylsulfamoyl]-4-(2-ethoxyethoxy)phenyl]-2-(2,4-dimethylphenoxy)propanamide?
The canonical SMILES for N-[3-[2-[7-[(Z)-3-(dimethylamino)-3-oxoprop-1-enyl]sulfanyl-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propylsulfamoyl]-4-(2-ethoxyethoxy)phenyl]-2-(2,4-dimethylphenoxy)propanamide is CCOCCOc1ccc(NC(=O)C(C)Oc2ccc(C)cc2C)cc1S(=O)(=O)NCC(C)c1nc2c(S/C=C\C(=O)N(C)C)c(C)[nH]n2n1.
What is the InChIKey of N-[3-[2-[7-[(Z)-3-(dimethylamino)-3-oxoprop-1-enyl]sulfanyl-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propylsulfamoyl]-4-(2-ethoxyethoxy)phenyl]-2-(2,4-dimethylphenoxy)propanamide?
The InChIKey is MQFURFAYRAMKMD-VKAVYKQESA-N. The full InChI is InChI=1S/C34H45N7O7S2/c1-9-46-15-16-47-28-13-11-26(36-34(43)25(6)48-27-12-10-21(2)18-22(27)3)19-29(28)50(44,45)35-20-23(4)32-37-33-31(24(5)38-41(33)39-32)49-17-14-30(42)40(7)8/h10-14,17-19,23,25,35,38H,9,15-16,20H2,1-8H3,(H,36,43)/b17-14-.
What are the key properties of N-[3-[2-[7-[(Z)-3-(dimethylamino)-3-oxoprop-1-enyl]sulfanyl-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propylsulfamoyl]-4-(2-ethoxyethoxy)phenyl]-2-(2,4-dimethylphenoxy)propanamide?
N-[3-[2-[7-[(Z)-3-(dimethylamino)-3-oxoprop-1-enyl]sulfanyl-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propylsulfamoyl]-4-(2-ethoxyethoxy)phenyl]-2-(2,4-dimethylphenoxy)propanamide has a molecular weight of 727.91 g/mol, XLogP of 4.58, 17 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[7-[(Z)-3-(dimethylamino)-3-oxoprop-1-enyl]sulfanyl-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propylsulfamoyl]-4-(2-ethoxyethoxy)phenyl]-2-(2,4-dimethylphenoxy)propanamide is sourced from PubChem (CID 59899956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).