N-[9-[1-[2-chloro-5-(hexadecylsulfonylamino)anilino]-4,4-dimethyl-1,3-dioxopentan-2-yl]purin-6-yl]-8-ethylsulfanyloctanamide

C44H70ClN7O5S2 — CID 15508695

IUPACN-[9-[1-[2-chloro-5-(hexadecylsulfonylamino)anilino]-4,4-dimethyl-1,3-dioxopentan-2-yl]purin-6-yl]-8-ethylsulfanyloctanamide
SMILESCCCCCCCCCCCCCCCCS(=O)(=O)Nc1ccc(Cl)c(NC(=O)C(C(=O)C(C)(C)C)n2cnc3c(NC(=O)CCCCCCCSCC)ncnc32)c1
InChIInChI=1S/C44H70ClN7O5S2/c1-6-8-9-10-11-12-13-14-15-16-17-18-22-25-30-59(56,57)51-34-27-28-35(45)36(31-34)49-43(55)39(40(54)44(3,4)5)52-33-48-38-41(46-32-47-42(38)52)50-37(53)26-23-20-19-21-24-29-58-7-2/h27-28,31-33,39,51H,6-26,29-30H2,1-5H3,(H,49,55)(H,46,47,50,53)
InChIKeyVBGNPGZLMJNMFU-UHFFFAOYSA-N
MW876.67 g/mol
LogP11.53
Rot. Bonds31

About N-[9-[1-[2-chloro-5-(hexadecylsulfonylamino)anilino]-4,4-dimethyl-1,3-dioxopentan-2-yl]purin-6-yl]-8-ethylsulfanyloctanamide

N-[9-[1-[2-chloro-5-(hexadecylsulfonylamino)anilino]-4,4-dimethyl-1,3-dioxopentan-2-yl]purin-6-yl]-8-ethylsulfanyloctanamide (PubChem CID 15508695) has the molecular formula C44H70ClN7O5S2 and a molecular weight of 876.67 g/mol. Its IUPAC name is N-[9-[1-[2-chloro-5-(hexadecylsulfonylamino)anilino]-4,4-dimethyl-1,3-dioxopentan-2-yl]purin-6-yl]-8-ethylsulfanyloctanamide.

Molecular Properties

Compound NameN-[9-[1-[2-chloro-5-(hexadecylsulfonylamino)anilino]-4,4-dimethyl-1,3-dioxopentan-2-yl]purin-6-yl]-8-ethylsulfanyloctanamide
PubChem CID15508695
Molecular FormulaC44H70ClN7O5S2
Molecular Weight876.67 g/mol
Exact Mass875.46
IUPAC NameN-[9-[1-[2-chloro-5-(hexadecylsulfonylamino)anilino]-4,4-dimethyl-1,3-dioxopentan-2-yl]purin-6-yl]-8-ethylsulfanyloctanamide
SMILESCCCCCCCCCCCCCCCCS(=O)(=O)Nc1ccc(Cl)c(NC(=O)C(C(=O)C(C)(C)C)n2cnc3c(NC(=O)CCCCCCCSCC)ncnc32)c1
InChIInChI=1S/C44H70ClN7O5S2/c1-6-8-9-10-11-12-13-14-15-16-17-18-22-25-30-59(56,57)51-34-27-28-35(45)36(31-34)49-43(55)39(40(54)44(3,4)5)52-33-48-38-41(46-32-47-42(38)52)50-37(53)26-23-20-19-21-24-29-58-7-2/h27-28,31-33,39,51H,6-26,29-30H2,1-5H3,(H,49,55)(H,46,47,50,53)
InChIKeyVBGNPGZLMJNMFU-UHFFFAOYSA-N
XLogP11.53
TPSA165.04 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds31
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500876.67
LogP ≤ 511.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze N-[9-[1-[2-chloro-5-(hexadecylsulfonylamino)anilino]-4,4-dimethyl-1,3-dioxopentan-2-yl]purin-6-yl]-8-ethylsulfanyloctanamide with MolForge

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Related Compounds

N-[2-chloro-5-(dodecylsulfonylamino)phenyl]-4-cyclohexylsulfanyl-4-methyl-3-oxopentanamide
CID 88814911
2-chloro-N-[2-chloro-5-(hexadecylsulfonylamino)phenyl]-3-(4-methoxyphenyl)-3-oxopropanamide
CID 88508931
N-(5-acetamido-2-chlorophenyl)octanamide
CID 60538690
N-[2-[1-[2-chloro-5-(hexadecylsulfonylamino)anilino]-1,3-dioxobutan-2-yl]oxy-5-methylsulfonylphenyl]-2,2-dimethylpropanamide
CID 54098931
(Z)-N-[4-chloro-3-[(4,4-dimethyl-3-oxopentanoyl)amino]phenyl]octadec-9-enamide
CID 87951677
2-chloro-N-[3-(hexadecylsulfonylamino)phenyl]-4,4-dimethyl-3-oxopentanamide
CID 88747731
1-[2-chloro-5-(hexadecylsulfonylamino)phenyl]-3-[(1,3-diethylbenzimidazol-2-ylidene)amino]urea
CID 22957705
N-(2,5-dichlorophenyl)heptanamide
CID 3294645
2-amino-N-[2-chloro-5-(methanesulfonamido)phenyl]pentanamide
CID 43706825
N-(3-amino-4-chlorophenyl)dodecane-1-sulfonamide
CID 19070380
N-(2,5-dichlorophenyl)hexanamide
CID 5055577
S-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl] N-[[2-[1-[2-chloro-5-(hexadecylsulfonylamino)anilino]-4,4-dimethyl-1,3-dioxopentan-2-yl]oxy-5-nitrophenyl]methyl]-N-ethylcarbamothioate
CID 15702368

Frequently Asked Questions

What is the IUPAC name of N-[9-[1-[2-chloro-5-(hexadecylsulfonylamino)anilino]-4,4-dimethyl-1,3-dioxopentan-2-yl]purin-6-yl]-8-ethylsulfanyloctanamide?
The IUPAC name of N-[9-[1-[2-chloro-5-(hexadecylsulfonylamino)anilino]-4,4-dimethyl-1,3-dioxopentan-2-yl]purin-6-yl]-8-ethylsulfanyloctanamide (CID 15508695) is N-[9-[1-[2-chloro-5-(hexadecylsulfonylamino)anilino]-4,4-dimethyl-1,3-dioxopentan-2-yl]purin-6-yl]-8-ethylsulfanyloctanamide.
What is the SMILES notation for N-[9-[1-[2-chloro-5-(hexadecylsulfonylamino)anilino]-4,4-dimethyl-1,3-dioxopentan-2-yl]purin-6-yl]-8-ethylsulfanyloctanamide?
The canonical SMILES for N-[9-[1-[2-chloro-5-(hexadecylsulfonylamino)anilino]-4,4-dimethyl-1,3-dioxopentan-2-yl]purin-6-yl]-8-ethylsulfanyloctanamide is CCCCCCCCCCCCCCCCS(=O)(=O)Nc1ccc(Cl)c(NC(=O)C(C(=O)C(C)(C)C)n2cnc3c(NC(=O)CCCCCCCSCC)ncnc32)c1.
What is the InChIKey of N-[9-[1-[2-chloro-5-(hexadecylsulfonylamino)anilino]-4,4-dimethyl-1,3-dioxopentan-2-yl]purin-6-yl]-8-ethylsulfanyloctanamide?
The InChIKey is VBGNPGZLMJNMFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H70ClN7O5S2/c1-6-8-9-10-11-12-13-14-15-16-17-18-22-25-30-59(56,57)51-34-27-28-35(45)36(31-34)49-43(55)39(40(54)44(3,4)5)52-33-48-38-41(46-32-47-42(38)52)50-37(53)26-23-20-19-21-24-29-58-7-2/h27-28,31-33,39,51H,6-26,29-30H2,1-5H3,(H,49,55)(H,46,47,50,53).
What are the key properties of N-[9-[1-[2-chloro-5-(hexadecylsulfonylamino)anilino]-4,4-dimethyl-1,3-dioxopentan-2-yl]purin-6-yl]-8-ethylsulfanyloctanamide?
N-[9-[1-[2-chloro-5-(hexadecylsulfonylamino)anilino]-4,4-dimethyl-1,3-dioxopentan-2-yl]purin-6-yl]-8-ethylsulfanyloctanamide has a molecular weight of 876.67 g/mol, XLogP of 11.53, 31 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[1-[2-chloro-5-(hexadecylsulfonylamino)anilino]-4,4-dimethyl-1,3-dioxopentan-2-yl]purin-6-yl]-8-ethylsulfanyloctanamide is sourced from PubChem (CID 15508695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).