N-[3-(4-tert-butylbenzoyl)phenyl]-2-(4-chloro-N-methylsulfonylanilino)acetamide

C26H27ClN2O4S — CID 92672616

IUPACN-[3-(4-tert-butylbenzoyl)phenyl]-2-(4-chloro-N-methylsulfonylanilino)acetamide
SMILESCC(C)(C)c1ccc(C(=O)c2cccc(NC(=O)CN(c3ccc(Cl)cc3)S(C)(=O)=O)c2)cc1
InChIInChI=1S/C26H27ClN2O4S/c1-26(2,3)20-10-8-18(9-11-20)25(31)19-6-5-7-22(16-19)28-24(30)17-29(34(4,32)33)23-14-12-21(27)13-15-23/h5-16H,17H2,1-4H3,(H,28,30)
InChIKeySJHGCJTXPQDFBN-UHFFFAOYSA-N
MW499.03 g/mol
LogP5.27
Rot. Bonds7

About N-[3-(4-tert-butylbenzoyl)phenyl]-2-(4-chloro-N-methylsulfonylanilino)acetamide

N-[3-(4-tert-butylbenzoyl)phenyl]-2-(4-chloro-N-methylsulfonylanilino)acetamide (PubChem CID 92672616) has the molecular formula C26H27ClN2O4S and a molecular weight of 499.03 g/mol. Its IUPAC name is N-[3-(4-tert-butylbenzoyl)phenyl]-2-(4-chloro-N-methylsulfonylanilino)acetamide.

Molecular Properties

Compound NameN-[3-(4-tert-butylbenzoyl)phenyl]-2-(4-chloro-N-methylsulfonylanilino)acetamide
PubChem CID92672616
Molecular FormulaC26H27ClN2O4S
Molecular Weight499.03 g/mol
Exact Mass498.14
IUPAC NameN-[3-(4-tert-butylbenzoyl)phenyl]-2-(4-chloro-N-methylsulfonylanilino)acetamide
SMILESCC(C)(C)c1ccc(C(=O)c2cccc(NC(=O)CN(c3ccc(Cl)cc3)S(C)(=O)=O)c2)cc1
InChIInChI=1S/C26H27ClN2O4S/c1-26(2,3)20-10-8-18(9-11-20)25(31)19-6-5-7-22(16-19)28-24(30)17-29(34(4,32)33)23-14-12-21(27)13-15-23/h5-16H,17H2,1-4H3,(H,28,30)
InChIKeySJHGCJTXPQDFBN-UHFFFAOYSA-N
XLogP5.27
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.03
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(4-tert-butylbenzoyl)phenyl]-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetamide
CID 99952852
N-[3-(4-tert-butylbenzoyl)phenyl]-2-(2,6-dimethyl-N-methylsulfonylanilino)acetamide
CID 99949486
N-[3-(4-tert-butylbenzoyl)phenyl]-2-(2-methyl-N-methylsulfonylanilino)acetamide
CID 30307573
N-[3-(4-tert-butylbenzoyl)phenyl]-2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetamide
CID 43908434
N-[3-(4-tert-butylbenzoyl)phenyl]-2-(N-methylsulfonyl-4-morpholin-4-ylsulfonylanilino)acetamide
CID 43900631
N-[3-(4-tert-butylbenzoyl)phenyl]-2-[methylsulfonyl(naphthalen-1-yl)amino]acetamide
CID 92679349
N-[3-(4-tert-butylbenzoyl)phenyl]-2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 43902281
N-[3-(4-tert-butylbenzoyl)phenyl]-2-[N-(dimethylsulfamoyl)anilino]acetamide
CID 28633023
2-(4-chloro-N-methylsulfonylanilino)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 1100011
N-[3-(4-tert-butylbenzoyl)phenyl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide
CID 28580327
N-[3-(4-tert-butylbenzoyl)phenyl]-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetamide
CID 28572319
4-tert-butyl-N-[3-[[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]amino]phenyl]benzamide
CID 99957213

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-tert-butylbenzoyl)phenyl]-2-(4-chloro-N-methylsulfonylanilino)acetamide?
The IUPAC name of N-[3-(4-tert-butylbenzoyl)phenyl]-2-(4-chloro-N-methylsulfonylanilino)acetamide (CID 92672616) is N-[3-(4-tert-butylbenzoyl)phenyl]-2-(4-chloro-N-methylsulfonylanilino)acetamide.
What is the SMILES notation for N-[3-(4-tert-butylbenzoyl)phenyl]-2-(4-chloro-N-methylsulfonylanilino)acetamide?
The canonical SMILES for N-[3-(4-tert-butylbenzoyl)phenyl]-2-(4-chloro-N-methylsulfonylanilino)acetamide is CC(C)(C)c1ccc(C(=O)c2cccc(NC(=O)CN(c3ccc(Cl)cc3)S(C)(=O)=O)c2)cc1.
What is the InChIKey of N-[3-(4-tert-butylbenzoyl)phenyl]-2-(4-chloro-N-methylsulfonylanilino)acetamide?
The InChIKey is SJHGCJTXPQDFBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN2O4S/c1-26(2,3)20-10-8-18(9-11-20)25(31)19-6-5-7-22(16-19)28-24(30)17-29(34(4,32)33)23-14-12-21(27)13-15-23/h5-16H,17H2,1-4H3,(H,28,30).
What are the key properties of N-[3-(4-tert-butylbenzoyl)phenyl]-2-(4-chloro-N-methylsulfonylanilino)acetamide?
N-[3-(4-tert-butylbenzoyl)phenyl]-2-(4-chloro-N-methylsulfonylanilino)acetamide has a molecular weight of 499.03 g/mol, XLogP of 5.27, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-tert-butylbenzoyl)phenyl]-2-(4-chloro-N-methylsulfonylanilino)acetamide is sourced from PubChem (CID 92672616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).