N-[4-(2-adamantyl)phenyl]-2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetamide

C31H33ClN2O3S — CID 126416888

IUPACN-[4-(2-adamantyl)phenyl]-2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetamide
SMILESCc1cccc(N(CC(=O)Nc2ccc(C3C4CC5CC(C4)CC3C5)cc2)S(=O)(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C31H33ClN2O3S/c1-20-3-2-4-28(13-20)34(38(36,37)29-11-7-26(32)8-12-29)19-30(35)33-27-9-5-23(6-10-27)31-24-15-21-14-22(17-24)18-25(31)16-21/h2-13,21-22,24-25,31H,14-19H2,1H3,(H,33,35)
InChIKeyXAWMSUVQIGCBIT-UHFFFAOYSA-N
MW549.14 g/mol
LogP7.02
Rot. Bonds7

About N-[4-(2-adamantyl)phenyl]-2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetamide

N-[4-(2-adamantyl)phenyl]-2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetamide (PubChem CID 126416888) has the molecular formula C31H33ClN2O3S and a molecular weight of 549.14 g/mol. Its IUPAC name is N-[4-(2-adamantyl)phenyl]-2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetamide.

Molecular Properties

Compound NameN-[4-(2-adamantyl)phenyl]-2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetamide
PubChem CID126416888
Molecular FormulaC31H33ClN2O3S
Molecular Weight549.14 g/mol
Exact Mass548.19
IUPAC NameN-[4-(2-adamantyl)phenyl]-2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetamide
SMILESCc1cccc(N(CC(=O)Nc2ccc(C3C4CC5CC(C4)CC3C5)cc2)S(=O)(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C31H33ClN2O3S/c1-20-3-2-4-28(13-20)34(38(36,37)29-11-7-26(32)8-12-29)19-30(35)33-27-9-5-23(6-10-27)31-24-15-21-14-22(17-24)18-25(31)16-21/h2-13,21-22,24-25,31H,14-19H2,1H3,(H,33,35)
InChIKeyXAWMSUVQIGCBIT-UHFFFAOYSA-N
XLogP7.02
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 ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 4268045
N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetamide
CID 2235999
N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetamide
CID 7030100
2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide
CID 126411792
2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)-N-(2,6-difluorophenyl)acetamide
CID 3284151
2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)-N-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]acetamide
CID 126412709
2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)-N-[3-[methyl(methylsulfonyl)amino]phenyl]acetamide
CID 2228425
2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)-N-(2,5-dimethylphenyl)acetamide
CID 126386851
2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)-N-(3-nitrophenyl)acetamide
CID 1252853
N-(4-chlorophenyl)-2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 51345333
2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)-N-[4-[(4-chlorophenyl)sulfamoyl]phenyl]acetamide
CID 43881654
2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)-N-(4-propan-2-ylphenyl)acetamide
CID 23767179

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-adamantyl)phenyl]-2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetamide?
The IUPAC name of N-[4-(2-adamantyl)phenyl]-2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetamide (CID 126416888) is N-[4-(2-adamantyl)phenyl]-2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetamide.
What is the SMILES notation for N-[4-(2-adamantyl)phenyl]-2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetamide?
The canonical SMILES for N-[4-(2-adamantyl)phenyl]-2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetamide is Cc1cccc(N(CC(=O)Nc2ccc(C3C4CC5CC(C4)CC3C5)cc2)S(=O)(=O)c2ccc(Cl)cc2)c1.
What is the InChIKey of N-[4-(2-adamantyl)phenyl]-2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetamide?
The InChIKey is XAWMSUVQIGCBIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClN2O3S/c1-20-3-2-4-28(13-20)34(38(36,37)29-11-7-26(32)8-12-29)19-30(35)33-27-9-5-23(6-10-27)31-24-15-21-14-22(17-24)18-25(31)16-21/h2-13,21-22,24-25,31H,14-19H2,1H3,(H,33,35).
What are the key properties of N-[4-(2-adamantyl)phenyl]-2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetamide?
N-[4-(2-adamantyl)phenyl]-2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetamide has a molecular weight of 549.14 g/mol, XLogP of 7.02, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-adamantyl)phenyl]-2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetamide is sourced from PubChem (CID 126416888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).