N-[4-(1-adamantyl)phenyl]-2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide

C32H35ClN2O3S — CID 126032993

IUPACN-[4-(1-adamantyl)phenyl]-2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c2cc(Cl)ccc2C)cc1
InChIInChI=1S/C32H35ClN2O3S/c1-21-3-11-29(12-4-21)39(37,38)35(30-16-27(33)8-5-22(30)2)20-31(36)34-28-9-6-26(7-10-28)32-17-23-13-24(18-32)15-25(14-23)19-32/h3-12,16,23-25H,13-15,17-20H2,1-2H3,(H,34,36)
InChIKeyQGSRAHYDYOBHLX-UHFFFAOYSA-N
MW563.16 g/mol
LogP7.26
Rot. Bonds7

About N-[4-(1-adamantyl)phenyl]-2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide

N-[4-(1-adamantyl)phenyl]-2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide (PubChem CID 126032993) has the molecular formula C32H35ClN2O3S and a molecular weight of 563.16 g/mol. Its IUPAC name is N-[4-(1-adamantyl)phenyl]-2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide.

Molecular Properties

Compound NameN-[4-(1-adamantyl)phenyl]-2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
PubChem CID126032993
Molecular FormulaC32H35ClN2O3S
Molecular Weight563.16 g/mol
Exact Mass562.21
IUPAC NameN-[4-(1-adamantyl)phenyl]-2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c2cc(Cl)ccc2C)cc1
InChIInChI=1S/C32H35ClN2O3S/c1-21-3-11-29(12-4-21)39(37,38)35(30-16-27(33)8-5-22(30)2)20-31(36)34-28-9-6-26(7-10-28)32-17-23-13-24(18-32)15-25(14-23)19-32/h3-12,16,23-25H,13-15,17-20H2,1-2H3,(H,34,36)
InChIKeyQGSRAHYDYOBHLX-UHFFFAOYSA-N
XLogP7.26
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.16
LogP ≤ 57.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-(1-adamantyl)phenyl]-2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 126033402
N-[4-(1-adamantyl)phenyl]-2-[(4-chlorophenyl)sulfonyl-methylamino]acetamide
CID 100704773
N-[4-(1-adamantyl)phenyl]-2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetamide
CID 126035524
2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-(4-methylphenyl)acetamide
CID 1204044
2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[4-[(5-chloro-2-methylphenyl)sulfamoyl]phenyl]acetamide
CID 126415804
2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-(4-fluorophenyl)acetamide
CID 2279264
N-(4-bromophenyl)-2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 30172400
N-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 6555140
3-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzamide
CID 53279414
2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 51344592
2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)acetamide
CID 100527123
2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-(4-fluorophenyl)acetamide
CID 3611003

Frequently Asked Questions

What is the IUPAC name of N-[4-(1-adamantyl)phenyl]-2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide?
The IUPAC name of N-[4-(1-adamantyl)phenyl]-2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide (CID 126032993) is N-[4-(1-adamantyl)phenyl]-2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide.
What is the SMILES notation for N-[4-(1-adamantyl)phenyl]-2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide?
The canonical SMILES for N-[4-(1-adamantyl)phenyl]-2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide is Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c2cc(Cl)ccc2C)cc1.
What is the InChIKey of N-[4-(1-adamantyl)phenyl]-2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide?
The InChIKey is QGSRAHYDYOBHLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35ClN2O3S/c1-21-3-11-29(12-4-21)39(37,38)35(30-16-27(33)8-5-22(30)2)20-31(36)34-28-9-6-26(7-10-28)32-17-23-13-24(18-32)15-25(14-23)19-32/h3-12,16,23-25H,13-15,17-20H2,1-2H3,(H,34,36).
What are the key properties of N-[4-(1-adamantyl)phenyl]-2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide?
N-[4-(1-adamantyl)phenyl]-2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide has a molecular weight of 563.16 g/mol, XLogP of 7.26, 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-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide is sourced from PubChem (CID 126032993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).