N-[4-(2-adamantyl)phenyl]-4-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]benzamide

C32H36N2O5S — CID 126412365

IUPACN-[4-(2-adamantyl)phenyl]-4-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]benzamide
SMILESCOc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccc(C4C5CC6CC(C5)CC4C6)cc3)cc2)cc1OC
InChIInChI=1S/C32H36N2O5S/c1-34(40(36,37)28-12-13-29(38-2)30(19-28)39-3)27-10-6-23(7-11-27)32(35)33-26-8-4-22(5-9-26)31-24-15-20-14-21(17-24)18-25(31)16-20/h4-13,19-21,24-25,31H,14-18H2,1-3H3,(H,33,35)
InChIKeyBIBFYKITPBFBFF-UHFFFAOYSA-N
MW560.72 g/mol
LogP6.32
Rot. Bonds8

About N-[4-(2-adamantyl)phenyl]-4-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]benzamide

N-[4-(2-adamantyl)phenyl]-4-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]benzamide (PubChem CID 126412365) has the molecular formula C32H36N2O5S and a molecular weight of 560.72 g/mol. Its IUPAC name is N-[4-(2-adamantyl)phenyl]-4-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]benzamide.

Molecular Properties

Compound NameN-[4-(2-adamantyl)phenyl]-4-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]benzamide
PubChem CID126412365
Molecular FormulaC32H36N2O5S
Molecular Weight560.72 g/mol
Exact Mass560.23
IUPAC NameN-[4-(2-adamantyl)phenyl]-4-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]benzamide
SMILESCOc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccc(C4C5CC6CC(C5)CC4C6)cc3)cc2)cc1OC
InChIInChI=1S/C32H36N2O5S/c1-34(40(36,37)28-12-13-29(38-2)30(19-28)39-3)27-10-6-23(7-11-27)32(35)33-26-8-4-22(5-9-26)31-24-15-20-14-21(17-24)18-25(31)16-20/h4-13,19-21,24-25,31H,14-18H2,1-3H3,(H,33,35)
InChIKeyBIBFYKITPBFBFF-UHFFFAOYSA-N
XLogP6.32
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.72
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(2-adamantyl)phenyl]-4-[(4-methoxyphenyl)sulfonyl-methylamino]benzamide
CID 126414664
4-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 2979059
N-(3-chloro-4-methoxyphenyl)-4-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]benzamide
CID 126412313
4-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]-N-(4-ethoxyphenyl)benzamide
CID 2228680
N-[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]-4-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]benzamide
CID 126416137
N-cyclopentyl-4-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]benzamide
CID 1294119
4-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]benzamide
CID 1022029
N-(3-chloro-4-methoxyphenyl)-4-[(4-chlorophenyl)sulfonyl-methylamino]benzamide
CID 2966578
N-(5-chloro-2-methylphenyl)-4-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]benzamide
CID 2227239
4-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]-N-[2-(trifluoromethyl)phenyl]benzamide
CID 2984505
4-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)benzamide
CID 100540625
ethyl 3-chloro-4-[[4-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]benzoyl]amino]benzoate
CID 43876679

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-adamantyl)phenyl]-4-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]benzamide?
The IUPAC name of N-[4-(2-adamantyl)phenyl]-4-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]benzamide (CID 126412365) is N-[4-(2-adamantyl)phenyl]-4-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]benzamide.
What is the SMILES notation for N-[4-(2-adamantyl)phenyl]-4-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]benzamide?
The canonical SMILES for N-[4-(2-adamantyl)phenyl]-4-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]benzamide is COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccc(C4C5CC6CC(C5)CC4C6)cc3)cc2)cc1OC.
What is the InChIKey of N-[4-(2-adamantyl)phenyl]-4-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]benzamide?
The InChIKey is BIBFYKITPBFBFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N2O5S/c1-34(40(36,37)28-12-13-29(38-2)30(19-28)39-3)27-10-6-23(7-11-27)32(35)33-26-8-4-22(5-9-26)31-24-15-20-14-21(17-24)18-25(31)16-20/h4-13,19-21,24-25,31H,14-18H2,1-3H3,(H,33,35).
What are the key properties of N-[4-(2-adamantyl)phenyl]-4-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]benzamide?
N-[4-(2-adamantyl)phenyl]-4-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]benzamide has a molecular weight of 560.72 g/mol, XLogP of 6.32, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-adamantyl)phenyl]-4-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]benzamide is sourced from PubChem (CID 126412365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).