N-[2-(1-adamantyl)-4,5-dimethoxyphenyl]-4-methylbenzenesulfonamide

C25H31NO4S — CID 169372072

IUPACN-[2-(1-adamantyl)-4,5-dimethoxyphenyl]-4-methylbenzenesulfonamide
SMILESCOc1cc(NS(=O)(=O)c2ccc(C)cc2)c(C23CC4CC(CC(C4)C2)C3)cc1OC
InChIInChI=1S/C25H31NO4S/c1-16-4-6-20(7-5-16)31(27,28)26-22-12-24(30-3)23(29-2)11-21(22)25-13-17-8-18(14-25)10-19(9-17)15-25/h4-7,11-12,17-19,26H,8-10,13-15H2,1-3H3
InChIKeyKUZLKWLHBCGFHL-UHFFFAOYSA-N
MW441.59 g/mol
LogP5.28
Rot. Bonds6

About N-[2-(1-adamantyl)-4,5-dimethoxyphenyl]-4-methylbenzenesulfonamide

N-[2-(1-adamantyl)-4,5-dimethoxyphenyl]-4-methylbenzenesulfonamide (PubChem CID 169372072) has the molecular formula C25H31NO4S and a molecular weight of 441.59 g/mol. Its IUPAC name is N-[2-(1-adamantyl)-4,5-dimethoxyphenyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(1-adamantyl)-4,5-dimethoxyphenyl]-4-methylbenzenesulfonamide
PubChem CID169372072
Molecular FormulaC25H31NO4S
Molecular Weight441.59 g/mol
Exact Mass441.20
IUPAC NameN-[2-(1-adamantyl)-4,5-dimethoxyphenyl]-4-methylbenzenesulfonamide
SMILESCOc1cc(NS(=O)(=O)c2ccc(C)cc2)c(C23CC4CC(CC(C4)C2)C3)cc1OC
InChIInChI=1S/C25H31NO4S/c1-16-4-6-20(7-5-16)31(27,28)26-22-12-24(30-3)23(29-2)11-21(22)25-13-17-8-18(14-25)10-19(9-17)15-25/h4-7,11-12,17-19,26H,8-10,13-15H2,1-3H3
InChIKeyKUZLKWLHBCGFHL-UHFFFAOYSA-N
XLogP5.28
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.59
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-N-(2,4,5-trimethoxyphenyl)benzenesulfonamide
CID 101056071
N-[2-(1-adamantyl)-4,5-dimethoxyphenyl]formamide
CID 168652825
N-[2-methoxy-4-[[3-methoxy-4-[(4-methylphenyl)sulfonylamino]phenyl]methyl]phenyl]-4-methylbenzenesulfonamide
CID 1101866
N-[4-(dimethylamino)-2-methoxyphenyl]-4-methylbenzenesulfonamide
CID 169371060
N-[4-(aminomethyl)-2-methoxyphenyl]-4-methylbenzenesulfonamide
CID 104847775
N-[2,5-dimethoxy-4-[(4-methylphenyl)sulfonylamino]phenyl]benzenecarbothioamide
CID 10718059
4-methyl-N-(2,4,6-trimethoxyphenyl)benzenesulfonamide
CID 110778552
N-[2,3-dimethoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]-4-methylbenzenesulfonamide
CID 121315047
4-methyl-N-(2,4,5-trimethylphenyl)benzenesulfonamide
CID 59317382
N-(2,5-dimethoxy-4-methylphenyl)-4-ethenylbenzenesulfonamide
CID 102247944
4-methoxy-3-[(4-methylphenyl)sulfonylamino]benzoic acid
CID 4126284
N-(5-fluoro-4-methoxy-2-nitrophenyl)-4-methylbenzenesulfonamide
CID 169373058

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-adamantyl)-4,5-dimethoxyphenyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[2-(1-adamantyl)-4,5-dimethoxyphenyl]-4-methylbenzenesulfonamide (CID 169372072) is N-[2-(1-adamantyl)-4,5-dimethoxyphenyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-(1-adamantyl)-4,5-dimethoxyphenyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[2-(1-adamantyl)-4,5-dimethoxyphenyl]-4-methylbenzenesulfonamide is COc1cc(NS(=O)(=O)c2ccc(C)cc2)c(C23CC4CC(CC(C4)C2)C3)cc1OC.
What is the InChIKey of N-[2-(1-adamantyl)-4,5-dimethoxyphenyl]-4-methylbenzenesulfonamide?
The InChIKey is KUZLKWLHBCGFHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO4S/c1-16-4-6-20(7-5-16)31(27,28)26-22-12-24(30-3)23(29-2)11-21(22)25-13-17-8-18(14-25)10-19(9-17)15-25/h4-7,11-12,17-19,26H,8-10,13-15H2,1-3H3.
What are the key properties of N-[2-(1-adamantyl)-4,5-dimethoxyphenyl]-4-methylbenzenesulfonamide?
N-[2-(1-adamantyl)-4,5-dimethoxyphenyl]-4-methylbenzenesulfonamide has a molecular weight of 441.59 g/mol, XLogP of 5.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-adamantyl)-4,5-dimethoxyphenyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 169372072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).