N-[4-(2-adamantyl)phenyl]-4-[(4-methoxyphenyl)sulfonyl-methylamino]benzamide

C31H34N2O4S — CID 126414664

IUPACN-[4-(2-adamantyl)phenyl]-4-[(4-methoxyphenyl)sulfonyl-methylamino]benzamide
SMILESCOc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccc(C4C5CC6CC(C5)CC4C6)cc3)cc2)cc1
InChIInChI=1S/C31H34N2O4S/c1-33(38(35,36)29-13-11-28(37-2)12-14-29)27-9-5-23(6-10-27)31(34)32-26-7-3-22(4-8-26)30-24-16-20-15-21(18-24)19-25(30)17-20/h3-14,20-21,24-25,30H,15-19H2,1-2H3,(H,32,34)
InChIKeyVFYRYGHDBKRGTO-UHFFFAOYSA-N
MW530.69 g/mol
LogP6.31
Rot. Bonds7

About N-[4-(2-adamantyl)phenyl]-4-[(4-methoxyphenyl)sulfonyl-methylamino]benzamide

N-[4-(2-adamantyl)phenyl]-4-[(4-methoxyphenyl)sulfonyl-methylamino]benzamide (PubChem CID 126414664) has the molecular formula C31H34N2O4S and a molecular weight of 530.69 g/mol. Its IUPAC name is N-[4-(2-adamantyl)phenyl]-4-[(4-methoxyphenyl)sulfonyl-methylamino]benzamide.

Molecular Properties

Compound NameN-[4-(2-adamantyl)phenyl]-4-[(4-methoxyphenyl)sulfonyl-methylamino]benzamide
PubChem CID126414664
Molecular FormulaC31H34N2O4S
Molecular Weight530.69 g/mol
Exact Mass530.22
IUPAC NameN-[4-(2-adamantyl)phenyl]-4-[(4-methoxyphenyl)sulfonyl-methylamino]benzamide
SMILESCOc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccc(C4C5CC6CC(C5)CC4C6)cc3)cc2)cc1
InChIInChI=1S/C31H34N2O4S/c1-33(38(35,36)29-13-11-28(37-2)12-14-29)27-9-5-23(6-10-27)31(34)32-26-7-3-22(4-8-26)30-24-16-20-15-21(18-24)19-25(30)17-20/h3-14,20-21,24-25,30H,15-19H2,1-2H3,(H,32,34)
InChIKeyVFYRYGHDBKRGTO-UHFFFAOYSA-N
XLogP6.31
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.69
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(2-adamantyl)phenyl]-4-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]benzamide
CID 126412365
N-[4-(diethylsulfamoyl)phenyl]-4-[(4-methoxyphenyl)sulfonyl-methylamino]benzamide
CID 2227381
N-(4-ethylphenyl)-4-[(4-methoxyphenyl)sulfonyl-methylamino]benzamide
CID 1265486
4-[(4-methoxyphenyl)sulfonyl-methylamino]-N-(4-propan-2-ylphenyl)benzamide
CID 1289268
N-[4-(2-adamantyl)phenyl]-2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetamide
CID 126414848
4-[benzenesulfonyl(methyl)amino]-N-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]benzamide
CID 43882282
N-(4-bromo-3-methylphenyl)-4-[(4-methoxyphenyl)sulfonyl-methylamino]benzamide
CID 1252221
4-[(4-methoxyphenyl)sulfonyl-methylamino]-N-pyridin-3-ylbenzamide
CID 1242126
N-(2,6-dimethylphenyl)-4-[(4-methoxyphenyl)sulfonyl-methylamino]benzamide
CID 1260716
N-tert-butyl-4-[(4-methoxyphenyl)sulfonyl-methylamino]benzamide
CID 53280023
4-[(4-methoxyphenyl)sulfonyl-methylamino]-N-(3-nitrophenyl)benzamide
CID 1255625
4-[(4-methoxyphenyl)sulfonyl-methylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 1265832

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-adamantyl)phenyl]-4-[(4-methoxyphenyl)sulfonyl-methylamino]benzamide?
The IUPAC name of N-[4-(2-adamantyl)phenyl]-4-[(4-methoxyphenyl)sulfonyl-methylamino]benzamide (CID 126414664) is N-[4-(2-adamantyl)phenyl]-4-[(4-methoxyphenyl)sulfonyl-methylamino]benzamide.
What is the SMILES notation for N-[4-(2-adamantyl)phenyl]-4-[(4-methoxyphenyl)sulfonyl-methylamino]benzamide?
The canonical SMILES for N-[4-(2-adamantyl)phenyl]-4-[(4-methoxyphenyl)sulfonyl-methylamino]benzamide is COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccc(C4C5CC6CC(C5)CC4C6)cc3)cc2)cc1.
What is the InChIKey of N-[4-(2-adamantyl)phenyl]-4-[(4-methoxyphenyl)sulfonyl-methylamino]benzamide?
The InChIKey is VFYRYGHDBKRGTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O4S/c1-33(38(35,36)29-13-11-28(37-2)12-14-29)27-9-5-23(6-10-27)31(34)32-26-7-3-22(4-8-26)30-24-16-20-15-21(18-24)19-25(30)17-20/h3-14,20-21,24-25,30H,15-19H2,1-2H3,(H,32,34).
What are the key properties of N-[4-(2-adamantyl)phenyl]-4-[(4-methoxyphenyl)sulfonyl-methylamino]benzamide?
N-[4-(2-adamantyl)phenyl]-4-[(4-methoxyphenyl)sulfonyl-methylamino]benzamide has a molecular weight of 530.69 g/mol, XLogP of 6.31, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-adamantyl)phenyl]-4-[(4-methoxyphenyl)sulfonyl-methylamino]benzamide is sourced from PubChem (CID 126414664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).