N-(2-chlorophenyl)-2-[4-[1-ethyl-2-(methanesulfonamido)aziridin-1-ium-1-yl]-2-methylphenyl]imino-2-(2-octa-1,3,5,7-tetraynyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetamide

C35H28ClN6O5S2+ — CID 20722528

IUPACN-(2-chlorophenyl)-2-[4-[1-ethyl-2-(methanesulfonamido)aziridin-1-ium-1-yl]-2-methylphenyl]imino-2-(2-octa-1,3,5,7-tetraynyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetamide
SMILESC#CC#CC#CC#CN1C(/C(=N/c2ccc([N+]3(CC)CC3NS(C)(=O)=O)cc2C)C(=O)Nc2ccccc2Cl)=Nc2ccccc2S1(=O)=O
InChIInChI=1S/C35H27ClN6O5S2/c1-5-7-8-9-10-15-22-41-34(38-30-18-13-14-19-31(30)49(41,46)47)33(35(43)39-29-17-12-11-16-27(29)36)37-28-21-20-26(23-25(28)3)42(6-2)24-32(42)40-48(4,44)45/h1,11-14,16-21,23,32,40H,6,24H2,2-4H3/p+1/b37-33-
InChIKeyGKRBDLSNGZKKGP-FJSCPDHXSA-O
MW712.23 g/mol
LogP3.91
Rot. Bonds8

About N-(2-chlorophenyl)-2-[4-[1-ethyl-2-(methanesulfonamido)aziridin-1-ium-1-yl]-2-methylphenyl]imino-2-(2-octa-1,3,5,7-tetraynyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetamide

N-(2-chlorophenyl)-2-[4-[1-ethyl-2-(methanesulfonamido)aziridin-1-ium-1-yl]-2-methylphenyl]imino-2-(2-octa-1,3,5,7-tetraynyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetamide (PubChem CID 20722528) has the molecular formula C35H28ClN6O5S2+ and a molecular weight of 712.23 g/mol. Its IUPAC name is N-(2-chlorophenyl)-2-[4-[1-ethyl-2-(methanesulfonamido)aziridin-1-ium-1-yl]-2-methylphenyl]imino-2-(2-octa-1,3,5,7-tetraynyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-2-[4-[1-ethyl-2-(methanesulfonamido)aziridin-1-ium-1-yl]-2-methylphenyl]imino-2-(2-octa-1,3,5,7-tetraynyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetamide
PubChem CID20722528
Molecular FormulaC35H28ClN6O5S2+
Molecular Weight712.23 g/mol
Exact Mass711.12
IUPAC NameN-(2-chlorophenyl)-2-[4-[1-ethyl-2-(methanesulfonamido)aziridin-1-ium-1-yl]-2-methylphenyl]imino-2-(2-octa-1,3,5,7-tetraynyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetamide
SMILESC#CC#CC#CC#CN1C(/C(=N/c2ccc([N+]3(CC)CC3NS(C)(=O)=O)cc2C)C(=O)Nc2ccccc2Cl)=Nc2ccccc2S1(=O)=O
InChIInChI=1S/C35H27ClN6O5S2/c1-5-7-8-9-10-15-22-41-34(38-30-18-13-14-19-31(30)49(41,46)47)33(35(43)39-29-17-12-11-16-27(29)36)37-28-21-20-26(23-25(28)3)42(6-2)24-32(42)40-48(4,44)45/h1,11-14,16-21,23,32,40H,6,24H2,2-4H3/p+1/b37-33-
InChIKeyGKRBDLSNGZKKGP-FJSCPDHXSA-O
XLogP3.91
TPSA137.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500712.23
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-(2-chlorophenyl)-2-[4-[1-ethyl-2-(methanesulfonamido)aziridin-1-ium-1-yl]-2-methylphenyl]imino-2-(2-octa-1,3,5,7-tetraynyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetamide with MolForge

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Related Compounds

N-(5-chloro-2-methoxyphenyl)-2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-2-(2-octadecyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetamide;2-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-[4-[1-ethyl-2-(methanesulfonamido)aziridin-1-ium-1-yl]-2-methylphenyl]imino-N-(2-methylphenyl)acetamide;2-[4-[1-ethyl-2-(methanesulfonamido)aziridin-1-ium-1-yl]-2-methylphenyl]imino-2-(2-hexadecyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)-N-(2-methoxyphenyl)acetamide;tetradecyl 3-[[2-[4-[1-ethyl-2-(methanesulfonamido)aziridin-1-ium-1-yl]-2-methylphenyl]imino-2-(2-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetyl]amino]-4-methylbenzoate
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N-(2-chlorophenyl)-2-(2-methyl-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide
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Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-2-[4-[1-ethyl-2-(methanesulfonamido)aziridin-1-ium-1-yl]-2-methylphenyl]imino-2-(2-octa-1,3,5,7-tetraynyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetamide?
The IUPAC name of N-(2-chlorophenyl)-2-[4-[1-ethyl-2-(methanesulfonamido)aziridin-1-ium-1-yl]-2-methylphenyl]imino-2-(2-octa-1,3,5,7-tetraynyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetamide (CID 20722528) is N-(2-chlorophenyl)-2-[4-[1-ethyl-2-(methanesulfonamido)aziridin-1-ium-1-yl]-2-methylphenyl]imino-2-(2-octa-1,3,5,7-tetraynyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetamide.
What is the SMILES notation for N-(2-chlorophenyl)-2-[4-[1-ethyl-2-(methanesulfonamido)aziridin-1-ium-1-yl]-2-methylphenyl]imino-2-(2-octa-1,3,5,7-tetraynyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetamide?
The canonical SMILES for N-(2-chlorophenyl)-2-[4-[1-ethyl-2-(methanesulfonamido)aziridin-1-ium-1-yl]-2-methylphenyl]imino-2-(2-octa-1,3,5,7-tetraynyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetamide is C#CC#CC#CC#CN1C(/C(=N/c2ccc([N+]3(CC)CC3NS(C)(=O)=O)cc2C)C(=O)Nc2ccccc2Cl)=Nc2ccccc2S1(=O)=O.
What is the InChIKey of N-(2-chlorophenyl)-2-[4-[1-ethyl-2-(methanesulfonamido)aziridin-1-ium-1-yl]-2-methylphenyl]imino-2-(2-octa-1,3,5,7-tetraynyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetamide?
The InChIKey is GKRBDLSNGZKKGP-FJSCPDHXSA-O. The full InChI is InChI=1S/C35H27ClN6O5S2/c1-5-7-8-9-10-15-22-41-34(38-30-18-13-14-19-31(30)49(41,46)47)33(35(43)39-29-17-12-11-16-27(29)36)37-28-21-20-26(23-25(28)3)42(6-2)24-32(42)40-48(4,44)45/h1,11-14,16-21,23,32,40H,6,24H2,2-4H3/p+1/b37-33-.
What are the key properties of N-(2-chlorophenyl)-2-[4-[1-ethyl-2-(methanesulfonamido)aziridin-1-ium-1-yl]-2-methylphenyl]imino-2-(2-octa-1,3,5,7-tetraynyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetamide?
N-(2-chlorophenyl)-2-[4-[1-ethyl-2-(methanesulfonamido)aziridin-1-ium-1-yl]-2-methylphenyl]imino-2-(2-octa-1,3,5,7-tetraynyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetamide has a molecular weight of 712.23 g/mol, XLogP of 3.91, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-2-[4-[1-ethyl-2-(methanesulfonamido)aziridin-1-ium-1-yl]-2-methylphenyl]imino-2-(2-octa-1,3,5,7-tetraynyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetamide is sourced from PubChem (CID 20722528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).