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

C31H33ClN2O4S — CID 126035524

IUPACN-[4-(1-adamantyl)phenyl]-2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C31H33ClN2O4S/c1-38-28-10-12-29(13-11-28)39(36,37)34(27-8-4-25(32)5-9-27)20-30(35)33-26-6-2-24(3-7-26)31-17-21-14-22(18-31)16-23(15-21)19-31/h2-13,21-23H,14-20H2,1H3,(H,33,35)
InChIKeyVSCHDRZZPQEFHM-UHFFFAOYSA-N
MW565.14 g/mol
LogP6.65
Rot. Bonds8

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

N-[4-(1-adamantyl)phenyl]-2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetamide (PubChem CID 126035524) has the molecular formula C31H33ClN2O4S and a molecular weight of 565.14 g/mol. Its IUPAC name is N-[4-(1-adamantyl)phenyl]-2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetamide.

Molecular Properties

Compound NameN-[4-(1-adamantyl)phenyl]-2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetamide
PubChem CID126035524
Molecular FormulaC31H33ClN2O4S
Molecular Weight565.14 g/mol
Exact Mass564.18
IUPAC NameN-[4-(1-adamantyl)phenyl]-2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C31H33ClN2O4S/c1-38-28-10-12-29(13-11-28)39(36,37)34(27-8-4-25(32)5-9-27)20-30(35)33-26-6-2-24(3-7-26)31-17-21-14-22(18-31)16-23(15-21)19-31/h2-13,21-23H,14-20H2,1H3,(H,33,35)
InChIKeyVSCHDRZZPQEFHM-UHFFFAOYSA-N
XLogP6.65
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.14
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(1-adamantyl)phenyl]-2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 126033402
2-(N-(4-chlorophenyl)sulfonyl-4-methoxyanilino)-N-phenylacetamide
CID 4882632
N-(4-chlorophenyl)-2-(N-(4-methoxyphenyl)sulfonylanilino)acetamide
CID 1099949
2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-phenylacetamide
CID 1334368
2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-(4-ethylphenyl)acetamide
CID 53280578
N-[4-(1-adamantyl)phenyl]-2-[(4-chlorophenyl)sulfonyl-methylamino]acetamide
CID 100704773
2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-[4-[(4-fluorophenyl)sulfamoyl]phenyl]acetamide
CID 43880636
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
2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-[4-[(4-chlorophenyl)sulfamoyl]phenyl]acetamide
CID 126180592
N-(1-adamantyl)-2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 3920584
2-[(4-chlorophenyl)sulfonyl-methylamino]-N-(4-methoxyphenyl)acetamide
CID 2709966

Frequently Asked Questions

What is the IUPAC name of N-[4-(1-adamantyl)phenyl]-2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetamide?
The IUPAC name of N-[4-(1-adamantyl)phenyl]-2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetamide (CID 126035524) is N-[4-(1-adamantyl)phenyl]-2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetamide.
What is the SMILES notation for N-[4-(1-adamantyl)phenyl]-2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetamide?
The canonical SMILES for N-[4-(1-adamantyl)phenyl]-2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetamide is COc1ccc(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-methoxyphenyl)sulfonylanilino)acetamide?
The InChIKey is VSCHDRZZPQEFHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClN2O4S/c1-38-28-10-12-29(13-11-28)39(36,37)34(27-8-4-25(32)5-9-27)20-30(35)33-26-6-2-24(3-7-26)31-17-21-14-22(18-31)16-23(15-21)19-31/h2-13,21-23H,14-20H2,1H3,(H,33,35).
What are the key properties of N-[4-(1-adamantyl)phenyl]-2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetamide?
N-[4-(1-adamantyl)phenyl]-2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetamide has a molecular weight of 565.14 g/mol, XLogP of 6.65, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1-adamantyl)phenyl]-2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetamide is sourced from PubChem (CID 126035524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).