N-[2-chloro-5-(dodecylsulfonylsulfamoyl)phenyl]-2-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]imino-3-morpholin-4-yl-3-oxopropanamide

C36H54ClN5O8S2 — CID 59685736

IUPACN-[2-chloro-5-(dodecylsulfonylsulfamoyl)phenyl]-2-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]imino-3-morpholin-4-yl-3-oxopropanamide
SMILESCCCCCCCCCCCCS(=O)(=O)NS(=O)(=O)c1ccc(Cl)c(NC(=O)/C(=N\c2ccc(N(CC)CCO)cc2C)C(=O)N2CCOCC2)c1
InChIInChI=1S/C36H54ClN5O8S2/c1-4-6-7-8-9-10-11-12-13-14-25-51(46,47)40-52(48,49)30-16-17-31(37)33(27-30)39-35(44)34(36(45)42-20-23-50-24-21-42)38-32-18-15-29(26-28(32)3)41(5-2)19-22-43/h15-18,26-27,40,43H,4-14,19-25H2,1-3H3,(H,39,44)/b38-34+
InChIKeyKNMNLWKXRJCEES-XCWGLRIOSA-N
MW784.44 g/mol
LogP5.57
Rot. Bonds22

About N-[2-chloro-5-(dodecylsulfonylsulfamoyl)phenyl]-2-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]imino-3-morpholin-4-yl-3-oxopropanamide

N-[2-chloro-5-(dodecylsulfonylsulfamoyl)phenyl]-2-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]imino-3-morpholin-4-yl-3-oxopropanamide (PubChem CID 59685736) has the molecular formula C36H54ClN5O8S2 and a molecular weight of 784.44 g/mol. Its IUPAC name is N-[2-chloro-5-(dodecylsulfonylsulfamoyl)phenyl]-2-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]imino-3-morpholin-4-yl-3-oxopropanamide.

Molecular Properties

Compound NameN-[2-chloro-5-(dodecylsulfonylsulfamoyl)phenyl]-2-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]imino-3-morpholin-4-yl-3-oxopropanamide
PubChem CID59685736
Molecular FormulaC36H54ClN5O8S2
Molecular Weight784.44 g/mol
Exact Mass783.31
IUPAC NameN-[2-chloro-5-(dodecylsulfonylsulfamoyl)phenyl]-2-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]imino-3-morpholin-4-yl-3-oxopropanamide
SMILESCCCCCCCCCCCCS(=O)(=O)NS(=O)(=O)c1ccc(Cl)c(NC(=O)/C(=N\c2ccc(N(CC)CCO)cc2C)C(=O)N2CCOCC2)c1
InChIInChI=1S/C36H54ClN5O8S2/c1-4-6-7-8-9-10-11-12-13-14-25-51(46,47)40-52(48,49)30-16-17-31(37)33(27-30)39-35(44)34(36(45)42-20-23-50-24-21-42)38-32-18-15-29(26-28(32)3)41(5-2)19-22-43/h15-18,26-27,40,43H,4-14,19-25H2,1-3H3,(H,39,44)/b38-34+
InChIKeyKNMNLWKXRJCEES-XCWGLRIOSA-N
XLogP5.57
TPSA174.78 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.44
LogP ≤ 55.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[2-chloro-5-(dodecylsulfamoyl)phenyl]-3-(2,3-dihydroindol-1-yl)-2-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]imino-3-oxopropanamide
CID 59685735
N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-2-(4-ethylpiperazin-1-yl)-2-oxoacetamide
CID 108520240
3-(3-butyl-2-oxo-4-phenyl-1H-imidazol-5-yl)-N-(2-chlorophenyl)-2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-3-oxopropanamide
CID 23382975
N-(2-acetamidoethyl)-N'-(2-chloro-5-morpholin-4-ylsulfonylphenyl)oxamide
CID 108520247
N-[2,6-dichloro-4-(dioctylsulfamoyl)phenyl]-2-(4,6-dimethoxy-1,3,5-triazin-2-yl)-2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]iminoacetamide;dodecyl 4-chloro-3-[[2-(4,6-dimethylpyrimidin-2-yl)-2-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]iminoacetyl]amino]benzoate;dodecyl 4-chloro-3-[[2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-2-(3-methylpyrazin-2-yl)acetyl]amino]benzoate;hexadecyl 4-chloro-3-[[2-(2,6-dimethoxyphenyl)-2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]iminoacetyl]amino]benzoate
CID 157345788
3,4-dimethyl-N-(2-morpholin-4-yl-2-oxoethyl)benzenesulfonamide
CID 110712399
N-[4-(diethylamino)-2-methylphenyl]-4-(morpholine-4-carbonyl)benzamide
CID 109045551
N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-2-(4-methylpyridin-1-ium-1-yl)acetamide
CID 30234663
2-[4-[(3-hexoxy-4,6-diiminocyclohex-2-en-1-ylidene)amino]-N-(2-hydroxyethyl)-3-methylanilino]ethanol
CID 123974124
dodecyl 2,4-dichloro-5-[[2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-2-(2,3,4,6-tetramethyl-5-nitrophenyl)acetyl]amino]benzoate
CID 59894110
3-[[2-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]imino-2-(2-hexadecyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetyl]amino]-4-methoxybenzamide
CID 20722414
1-acetyl-N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)piperidine-4-carboxamide
CID 108792177

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(dodecylsulfonylsulfamoyl)phenyl]-2-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]imino-3-morpholin-4-yl-3-oxopropanamide?
The IUPAC name of N-[2-chloro-5-(dodecylsulfonylsulfamoyl)phenyl]-2-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]imino-3-morpholin-4-yl-3-oxopropanamide (CID 59685736) is N-[2-chloro-5-(dodecylsulfonylsulfamoyl)phenyl]-2-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]imino-3-morpholin-4-yl-3-oxopropanamide.
What is the SMILES notation for N-[2-chloro-5-(dodecylsulfonylsulfamoyl)phenyl]-2-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]imino-3-morpholin-4-yl-3-oxopropanamide?
The canonical SMILES for N-[2-chloro-5-(dodecylsulfonylsulfamoyl)phenyl]-2-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]imino-3-morpholin-4-yl-3-oxopropanamide is CCCCCCCCCCCCS(=O)(=O)NS(=O)(=O)c1ccc(Cl)c(NC(=O)/C(=N\c2ccc(N(CC)CCO)cc2C)C(=O)N2CCOCC2)c1.
What is the InChIKey of N-[2-chloro-5-(dodecylsulfonylsulfamoyl)phenyl]-2-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]imino-3-morpholin-4-yl-3-oxopropanamide?
The InChIKey is KNMNLWKXRJCEES-XCWGLRIOSA-N. The full InChI is InChI=1S/C36H54ClN5O8S2/c1-4-6-7-8-9-10-11-12-13-14-25-51(46,47)40-52(48,49)30-16-17-31(37)33(27-30)39-35(44)34(36(45)42-20-23-50-24-21-42)38-32-18-15-29(26-28(32)3)41(5-2)19-22-43/h15-18,26-27,40,43H,4-14,19-25H2,1-3H3,(H,39,44)/b38-34+.
What are the key properties of N-[2-chloro-5-(dodecylsulfonylsulfamoyl)phenyl]-2-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]imino-3-morpholin-4-yl-3-oxopropanamide?
N-[2-chloro-5-(dodecylsulfonylsulfamoyl)phenyl]-2-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]imino-3-morpholin-4-yl-3-oxopropanamide has a molecular weight of 784.44 g/mol, XLogP of 5.57, 22 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(dodecylsulfonylsulfamoyl)phenyl]-2-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]imino-3-morpholin-4-yl-3-oxopropanamide is sourced from PubChem (CID 59685736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).