N-[4-(1-adamantyl)phenyl]-2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetamide

C31H33ClN2O3S — CID 126033402

IUPACN-[4-(1-adamantyl)phenyl]-2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C31H33ClN2O3S/c1-21-2-12-29(13-3-21)38(36,37)34(28-10-6-26(32)7-11-28)20-30(35)33-27-8-4-25(5-9-27)31-17-22-14-23(18-31)16-24(15-22)19-31/h2-13,22-24H,14-20H2,1H3,(H,33,35)
InChIKeyHNVJVZKKGCFKBY-UHFFFAOYSA-N
MW549.14 g/mol
LogP6.95
Rot. Bonds7

About N-[4-(1-adamantyl)phenyl]-2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetamide

N-[4-(1-adamantyl)phenyl]-2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetamide (PubChem CID 126033402) has the molecular formula C31H33ClN2O3S and a molecular weight of 549.14 g/mol. Its IUPAC name is N-[4-(1-adamantyl)phenyl]-2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetamide.

Molecular Properties

Compound NameN-[4-(1-adamantyl)phenyl]-2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetamide
PubChem CID126033402
Molecular FormulaC31H33ClN2O3S
Molecular Weight549.14 g/mol
Exact Mass548.19
IUPAC NameN-[4-(1-adamantyl)phenyl]-2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C31H33ClN2O3S/c1-21-2-12-29(13-3-21)38(36,37)34(28-10-6-26(32)7-11-28)20-30(35)33-27-8-4-25(5-9-27)31-17-22-14-23(18-31)16-24(15-22)19-31/h2-13,22-24H,14-20H2,1H3,(H,33,35)
InChIKeyHNVJVZKKGCFKBY-UHFFFAOYSA-N
XLogP6.95
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.14
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-(1-adamantyl)phenyl]-2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetamide
CID 126035524
N-[4-(1-adamantyl)phenyl]-2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 126032993
N-(4-chlorophenyl)-2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 51345333
N-[4-(1-adamantyl)phenyl]-2-[(4-chlorophenyl)sulfonyl-methylamino]acetamide
CID 100704773
2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)-N-(4-ethylphenyl)acetamide
CID 3316873
2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 126413999
2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)-N-(3,4-dimethylphenyl)acetamide
CID 30171177
2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[4-[(5-chloro-2-methylphenyl)sulfamoyl]phenyl]acetamide
CID 126415804
N-(4-chlorophenyl)-2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 1372895
ethyl 4-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate
CID 30171209
2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)-N-(4-morpholin-4-ylphenyl)acetamide
CID 100519821
N-[4-[(4-bromophenyl)sulfamoyl]phenyl]-2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 43881752

Frequently Asked Questions

What is the IUPAC name of N-[4-(1-adamantyl)phenyl]-2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetamide?
The IUPAC name of N-[4-(1-adamantyl)phenyl]-2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetamide (CID 126033402) is N-[4-(1-adamantyl)phenyl]-2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetamide.
What is the SMILES notation for N-[4-(1-adamantyl)phenyl]-2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetamide?
The canonical SMILES for N-[4-(1-adamantyl)phenyl]-2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetamide is Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c2ccc(Cl)cc2)cc1.
What is the InChIKey of N-[4-(1-adamantyl)phenyl]-2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetamide?
The InChIKey is HNVJVZKKGCFKBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClN2O3S/c1-21-2-12-29(13-3-21)38(36,37)34(28-10-6-26(32)7-11-28)20-30(35)33-27-8-4-25(5-9-27)31-17-22-14-23(18-31)16-24(15-22)19-31/h2-13,22-24H,14-20H2,1H3,(H,33,35).
What are the key properties of N-[4-(1-adamantyl)phenyl]-2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetamide?
N-[4-(1-adamantyl)phenyl]-2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetamide has a molecular weight of 549.14 g/mol, XLogP of 6.95, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1-adamantyl)phenyl]-2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetamide is sourced from PubChem (CID 126033402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).