2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide

C30H35N5O5S2 — CID 43909360

IUPAC2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide
SMILESCc1ccnc(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)S(C)(=O)=O)cc2)n1
InChIInChI=1S/C30H35N5O5S2/c1-20-11-12-31-29(32-20)34-42(39,40)27-9-5-25(6-10-27)33-28(36)19-35(41(2,37)38)26-7-3-24(4-8-26)30-16-21-13-22(17-30)15-23(14-21)18-30/h3-12,21-23H,13-19H2,1-2H3,(H,33,36)(H,31,32,34)
InChIKeyZPOPAHJFDWAAKD-UHFFFAOYSA-N
MW609.77 g/mol
LogP4.46
Rot. Bonds9

About 2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide

2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide (PubChem CID 43909360) has the molecular formula C30H35N5O5S2 and a molecular weight of 609.77 g/mol. Its IUPAC name is 2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide.

Molecular Properties

Compound Name2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide
PubChem CID43909360
Molecular FormulaC30H35N5O5S2
Molecular Weight609.77 g/mol
Exact Mass609.21
IUPAC Name2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide
SMILESCc1ccnc(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)S(C)(=O)=O)cc2)n1
InChIInChI=1S/C30H35N5O5S2/c1-20-11-12-31-29(32-20)34-42(39,40)27-9-5-25(6-10-27)33-28(36)19-35(41(2,37)38)26-7-3-24(4-8-26)30-16-21-13-22(17-30)15-23(14-21)18-30/h3-12,21-23H,13-19H2,1-2H3,(H,33,36)(H,31,32,34)
InChIKeyZPOPAHJFDWAAKD-UHFFFAOYSA-N
XLogP4.46
TPSA138.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.77
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-(4-ethoxy-N-methylsulfonylanilino)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide
CID 30385719
2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide
CID 43908968
2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[4-[(5-chloro-2-methylphenyl)sulfamoyl]phenyl]acetamide
CID 126415804
2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide
CID 46770048
2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[4-[(2,3-dichlorophenyl)sulfamoyl]phenyl]acetamide
CID 3438302
2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-phenylacetamide
CID 126191553
N-[4-(1-adamantyl)phenyl]-2-(4-ethyl-N-methylsulfonylanilino)acetamide
CID 126034706
1-(1-adamantylmethyl)-3-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]urea
CID 25036730
2-(2-ethyl-N-methylsulfonylanilino)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide
CID 30392480
(3S,6S)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]tricyclo[4.3.1.13,8]undecane-1-carboxamide
CID 98161355
2-(4-ethyl-N-methylsulfonylanilino)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide
CID 92680973
N-[4-(1-adamantyl)phenyl]-2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 126033402

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide?
The IUPAC name of 2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide (CID 43909360) is 2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide.
What is the SMILES notation for 2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide?
The canonical SMILES for 2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide is Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)S(C)(=O)=O)cc2)n1.
What is the InChIKey of 2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide?
The InChIKey is ZPOPAHJFDWAAKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O5S2/c1-20-11-12-31-29(32-20)34-42(39,40)27-9-5-25(6-10-27)33-28(36)19-35(41(2,37)38)26-7-3-24(4-8-26)30-16-21-13-22(17-30)15-23(14-21)18-30/h3-12,21-23H,13-19H2,1-2H3,(H,33,36)(H,31,32,34).
What are the key properties of 2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide?
2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide has a molecular weight of 609.77 g/mol, XLogP of 4.46, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide is sourced from PubChem (CID 43909360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).