4-tert-butyl-N-[3-[[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]amino]phenyl]benzamide

C26H27Cl2N3O4S — CID 99957213

IUPAC4-tert-butyl-N-[3-[[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]amino]phenyl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2cccc(NC(=O)CN(c3cc(Cl)ccc3Cl)S(C)(=O)=O)c2)cc1
InChIInChI=1S/C26H27Cl2N3O4S/c1-26(2,3)18-10-8-17(9-11-18)25(33)30-21-7-5-6-20(15-21)29-24(32)16-31(36(4,34)35)23-14-19(27)12-13-22(23)28/h5-15H,16H2,1-4H3,(H,29,32)(H,30,33)
InChIKeyCOFXVKJNBOPZPM-UHFFFAOYSA-N
MW548.49 g/mol
LogP5.95
Rot. Bonds7

About 4-tert-butyl-N-[3-[[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]amino]phenyl]benzamide

4-tert-butyl-N-[3-[[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]amino]phenyl]benzamide (PubChem CID 99957213) has the molecular formula C26H27Cl2N3O4S and a molecular weight of 548.49 g/mol. Its IUPAC name is 4-tert-butyl-N-[3-[[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]amino]phenyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[3-[[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]amino]phenyl]benzamide
PubChem CID99957213
Molecular FormulaC26H27Cl2N3O4S
Molecular Weight548.49 g/mol
Exact Mass547.11
IUPAC Name4-tert-butyl-N-[3-[[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]amino]phenyl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2cccc(NC(=O)CN(c3cc(Cl)ccc3Cl)S(C)(=O)=O)c2)cc1
InChIInChI=1S/C26H27Cl2N3O4S/c1-26(2,3)18-10-8-17(9-11-18)25(33)30-21-7-5-6-20(15-21)29-24(32)16-31(36(4,34)35)23-14-19(27)12-13-22(23)28/h5-15H,16H2,1-4H3,(H,29,32)(H,30,33)
InChIKeyCOFXVKJNBOPZPM-UHFFFAOYSA-N
XLogP5.95
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.49
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(4-tert-butylbenzoyl)phenyl]-2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetamide
CID 43908434
N-[3-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]amino]phenyl]-4-tert-butylbenzamide
CID 43902057
N-[3-(4-tert-butylbenzoyl)phenyl]-2-(4-chloro-N-methylsulfonylanilino)acetamide
CID 92672616
N-(3-chloro-4-methylphenyl)-2-(2,5-dichloro-N-methylsulfonylanilino)acetamide
CID 27056713
2-(2,5-dichloro-N-methylsulfonylanilino)-N-(3,5-dimethylphenyl)acetamide
CID 1308135
N-[3-[(4-tert-butylbenzoyl)amino]phenyl]-4-[(3-chloro-N-methylsulfonylanilino)methyl]benzamide
CID 99939703
N-(3-bromophenyl)-2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetamide
CID 1320398
2-(2,5-dichloro-N-methylsulfonylanilino)-N-(4-propan-2-ylphenyl)acetamide
CID 23931844
3-chloro-N-[3-[(E)-N-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]amino]-C-methylcarbonimidoyl]phenyl]benzamide
CID 43881832
2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-phenylacetamide
CID 1204030
4-tert-butyl-N-[3-[[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]phenyl]benzamide
CID 43902495
4-(2,5-dichloro-N-methylsulfonylanilino)-N-[3-(trifluoromethyl)phenyl]butanamide
CID 21366977

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[3-[[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]amino]phenyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[3-[[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]amino]phenyl]benzamide (CID 99957213) is 4-tert-butyl-N-[3-[[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]amino]phenyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[3-[[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]amino]phenyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[3-[[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]amino]phenyl]benzamide is CC(C)(C)c1ccc(C(=O)Nc2cccc(NC(=O)CN(c3cc(Cl)ccc3Cl)S(C)(=O)=O)c2)cc1.
What is the InChIKey of 4-tert-butyl-N-[3-[[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]amino]phenyl]benzamide?
The InChIKey is COFXVKJNBOPZPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27Cl2N3O4S/c1-26(2,3)18-10-8-17(9-11-18)25(33)30-21-7-5-6-20(15-21)29-24(32)16-31(36(4,34)35)23-14-19(27)12-13-22(23)28/h5-15H,16H2,1-4H3,(H,29,32)(H,30,33).
What are the key properties of 4-tert-butyl-N-[3-[[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]amino]phenyl]benzamide?
4-tert-butyl-N-[3-[[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]amino]phenyl]benzamide has a molecular weight of 548.49 g/mol, XLogP of 5.95, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[3-[[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]amino]phenyl]benzamide is sourced from PubChem (CID 99957213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).