N-[2-chloro-5-(dodecylsulfamoyl)phenyl]-2-(5-hydroxy-3-methyl-2-oxoimidazol-1-yl)-3-(2-methyl-1-pyridin-4-yl-4,5,6,7-tetrahydroindol-3-yl)-3-oxopropanamide

C39H51ClN6O6S — CID 54021694

IUPACN-[2-chloro-5-(dodecylsulfamoyl)phenyl]-2-(5-hydroxy-3-methyl-2-oxoimidazol-1-yl)-3-(2-methyl-1-pyridin-4-yl-4,5,6,7-tetrahydroindol-3-yl)-3-oxopropanamide
SMILESCCCCCCCCCCCCNS(=O)(=O)c1ccc(Cl)c(NC(=O)C(C(=O)c2c3c(n(-c4ccncc4)c2C)CCCC3)n2c(O)cn(C)c2=O)c1
InChIInChI=1S/C39H51ClN6O6S/c1-4-5-6-7-8-9-10-11-12-15-22-42-53(51,52)29-18-19-31(40)32(25-29)43-38(49)36(46-34(47)26-44(3)39(46)50)37(48)35-27(2)45(28-20-23-41-24-21-28)33-17-14-13-16-30(33)35/h18-21,23-26,36,42,47H,4-17,22H2,1-3H3,(H,43,49)
InChIKeyKZIZIYXSKYMCSY-UHFFFAOYSA-N
MW767.39 g/mol
LogP7.18
Rot. Bonds19

About N-[2-chloro-5-(dodecylsulfamoyl)phenyl]-2-(5-hydroxy-3-methyl-2-oxoimidazol-1-yl)-3-(2-methyl-1-pyridin-4-yl-4,5,6,7-tetrahydroindol-3-yl)-3-oxopropanamide

N-[2-chloro-5-(dodecylsulfamoyl)phenyl]-2-(5-hydroxy-3-methyl-2-oxoimidazol-1-yl)-3-(2-methyl-1-pyridin-4-yl-4,5,6,7-tetrahydroindol-3-yl)-3-oxopropanamide (PubChem CID 54021694) has the molecular formula C39H51ClN6O6S and a molecular weight of 767.39 g/mol. Its IUPAC name is N-[2-chloro-5-(dodecylsulfamoyl)phenyl]-2-(5-hydroxy-3-methyl-2-oxoimidazol-1-yl)-3-(2-methyl-1-pyridin-4-yl-4,5,6,7-tetrahydroindol-3-yl)-3-oxopropanamide.

Molecular Properties

Compound NameN-[2-chloro-5-(dodecylsulfamoyl)phenyl]-2-(5-hydroxy-3-methyl-2-oxoimidazol-1-yl)-3-(2-methyl-1-pyridin-4-yl-4,5,6,7-tetrahydroindol-3-yl)-3-oxopropanamide
PubChem CID54021694
Molecular FormulaC39H51ClN6O6S
Molecular Weight767.39 g/mol
Exact Mass766.33
IUPAC NameN-[2-chloro-5-(dodecylsulfamoyl)phenyl]-2-(5-hydroxy-3-methyl-2-oxoimidazol-1-yl)-3-(2-methyl-1-pyridin-4-yl-4,5,6,7-tetrahydroindol-3-yl)-3-oxopropanamide
SMILESCCCCCCCCCCCCNS(=O)(=O)c1ccc(Cl)c(NC(=O)C(C(=O)c2c3c(n(-c4ccncc4)c2C)CCCC3)n2c(O)cn(C)c2=O)c1
InChIInChI=1S/C39H51ClN6O6S/c1-4-5-6-7-8-9-10-11-12-15-22-42-53(51,52)29-18-19-31(40)32(25-29)43-38(49)36(46-34(47)26-44(3)39(46)50)37(48)35-27(2)45(28-20-23-41-24-21-28)33-17-14-13-16-30(33)35/h18-21,23-26,36,42,47H,4-17,22H2,1-3H3,(H,43,49)
InChIKeyKZIZIYXSKYMCSY-UHFFFAOYSA-N
XLogP7.18
TPSA157.32 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.39
LogP ≤ 57.18
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'}

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Related Compounds

4-chloro-N-dodecyl-3-[[2-(5-methyl-2,4-dioxo-1,3-oxazolidin-3-yl)-3-oxo-3-(3-phenylimidazol-4-yl)propanoyl]amino]benzamide;N-[2-chloro-5-(dodecylsulfamoyl)phenyl]-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-3-(3-methylimidazol-4-yl)-3-oxopropanamide
CID 90721333
N-(2-chlorophenyl)-4-(pentylsulfamoyl)benzamide
CID 109061392
N-(4-chloro-2-methylphenyl)-3-(pentylsulfamoyl)benzamide
CID 109065381
3-amino-4-chloro-N-dodecylbenzenesulfonamide
CID 5086420
N-(3-chloro-4-methylphenyl)-3-(pentylsulfamoyl)benzamide
CID 109065382
4-(2-chloroacetyl)-N-pentylbenzenesulfonamide
CID 82165572
2,2-dichloro-N-[4-(hexylsulfamoyl)phenyl]acetamide
CID 3354024
5-(decylsulfamoyl)-2-methylbenzoic acid
CID 100820311
1-[1-(2,3-dihydroindol-1-yl)-3-[5-(dodecylsulfamoyl)-2-methylanilino]-1,3-dioxopropan-2-yl]pyrazole-4-carboxylic acid;1-[1-(2,3-dihydroindol-1-yl)-3-[2-(4-octoxyphenoxy)anilino]-1,3-dioxopropan-2-yl]pyrazole-4-carboxylic acid
CID 91008831
ethyl 2-(3-benzyl-5-hydroxy-2-oxoimidazol-1-yl)-3-(2-chloro-4-dodecylsulfonylanilino)-3-oxopropanoate
CID 54141198
4-cyano-3-methyl-N-octylbenzenesulfonamide
CID 106919852
N-[2-chloro-5-[(2-tetradecoxyphenyl)sulfamoyl]phenyl]-2-(5-methyl-2,4-dioxo-1,3-oxazolidin-3-yl)-3-oxo-3-(1,3-thiazol-4-yl)propanamide
CID 20821024

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(dodecylsulfamoyl)phenyl]-2-(5-hydroxy-3-methyl-2-oxoimidazol-1-yl)-3-(2-methyl-1-pyridin-4-yl-4,5,6,7-tetrahydroindol-3-yl)-3-oxopropanamide?
The IUPAC name of N-[2-chloro-5-(dodecylsulfamoyl)phenyl]-2-(5-hydroxy-3-methyl-2-oxoimidazol-1-yl)-3-(2-methyl-1-pyridin-4-yl-4,5,6,7-tetrahydroindol-3-yl)-3-oxopropanamide (CID 54021694) is N-[2-chloro-5-(dodecylsulfamoyl)phenyl]-2-(5-hydroxy-3-methyl-2-oxoimidazol-1-yl)-3-(2-methyl-1-pyridin-4-yl-4,5,6,7-tetrahydroindol-3-yl)-3-oxopropanamide.
What is the SMILES notation for N-[2-chloro-5-(dodecylsulfamoyl)phenyl]-2-(5-hydroxy-3-methyl-2-oxoimidazol-1-yl)-3-(2-methyl-1-pyridin-4-yl-4,5,6,7-tetrahydroindol-3-yl)-3-oxopropanamide?
The canonical SMILES for N-[2-chloro-5-(dodecylsulfamoyl)phenyl]-2-(5-hydroxy-3-methyl-2-oxoimidazol-1-yl)-3-(2-methyl-1-pyridin-4-yl-4,5,6,7-tetrahydroindol-3-yl)-3-oxopropanamide is CCCCCCCCCCCCNS(=O)(=O)c1ccc(Cl)c(NC(=O)C(C(=O)c2c3c(n(-c4ccncc4)c2C)CCCC3)n2c(O)cn(C)c2=O)c1.
What is the InChIKey of N-[2-chloro-5-(dodecylsulfamoyl)phenyl]-2-(5-hydroxy-3-methyl-2-oxoimidazol-1-yl)-3-(2-methyl-1-pyridin-4-yl-4,5,6,7-tetrahydroindol-3-yl)-3-oxopropanamide?
The InChIKey is KZIZIYXSKYMCSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H51ClN6O6S/c1-4-5-6-7-8-9-10-11-12-15-22-42-53(51,52)29-18-19-31(40)32(25-29)43-38(49)36(46-34(47)26-44(3)39(46)50)37(48)35-27(2)45(28-20-23-41-24-21-28)33-17-14-13-16-30(33)35/h18-21,23-26,36,42,47H,4-17,22H2,1-3H3,(H,43,49).
What are the key properties of N-[2-chloro-5-(dodecylsulfamoyl)phenyl]-2-(5-hydroxy-3-methyl-2-oxoimidazol-1-yl)-3-(2-methyl-1-pyridin-4-yl-4,5,6,7-tetrahydroindol-3-yl)-3-oxopropanamide?
N-[2-chloro-5-(dodecylsulfamoyl)phenyl]-2-(5-hydroxy-3-methyl-2-oxoimidazol-1-yl)-3-(2-methyl-1-pyridin-4-yl-4,5,6,7-tetrahydroindol-3-yl)-3-oxopropanamide has a molecular weight of 767.39 g/mol, XLogP of 7.18, 19 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(dodecylsulfamoyl)phenyl]-2-(5-hydroxy-3-methyl-2-oxoimidazol-1-yl)-3-(2-methyl-1-pyridin-4-yl-4,5,6,7-tetrahydroindol-3-yl)-3-oxopropanamide is sourced from PubChem (CID 54021694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).