4-(tert-butylamino)-3-(tert-butylsulfamoyl)-N-(4-chloro-2-fluorophenyl)benzamide

C21H27ClFN3O3S — CID 4800517

IUPAC4-(tert-butylamino)-3-(tert-butylsulfamoyl)-N-(4-chloro-2-fluorophenyl)benzamide
SMILESCC(C)(C)Nc1ccc(C(=O)Nc2ccc(Cl)cc2F)cc1S(=O)(=O)NC(C)(C)C
InChIInChI=1S/C21H27ClFN3O3S/c1-20(2,3)25-17-9-7-13(11-18(17)30(28,29)26-21(4,5)6)19(27)24-16-10-8-14(22)12-15(16)23/h7-12,25-26H,1-6H3,(H,24,27)
InChIKeyVDQYMMZHTVVZGL-UHFFFAOYSA-N
MW455.98 g/mol
LogP5.02
Rot. Bonds5

About 4-(tert-butylamino)-3-(tert-butylsulfamoyl)-N-(4-chloro-2-fluorophenyl)benzamide

4-(tert-butylamino)-3-(tert-butylsulfamoyl)-N-(4-chloro-2-fluorophenyl)benzamide (PubChem CID 4800517) has the molecular formula C21H27ClFN3O3S and a molecular weight of 455.98 g/mol. Its IUPAC name is 4-(tert-butylamino)-3-(tert-butylsulfamoyl)-N-(4-chloro-2-fluorophenyl)benzamide.

Molecular Properties

Compound Name4-(tert-butylamino)-3-(tert-butylsulfamoyl)-N-(4-chloro-2-fluorophenyl)benzamide
PubChem CID4800517
Molecular FormulaC21H27ClFN3O3S
Molecular Weight455.98 g/mol
Exact Mass455.14
IUPAC Name4-(tert-butylamino)-3-(tert-butylsulfamoyl)-N-(4-chloro-2-fluorophenyl)benzamide
SMILESCC(C)(C)Nc1ccc(C(=O)Nc2ccc(Cl)cc2F)cc1S(=O)(=O)NC(C)(C)C
InChIInChI=1S/C21H27ClFN3O3S/c1-20(2,3)25-17-9-7-13(11-18(17)30(28,29)26-21(4,5)6)19(27)24-16-10-8-14(22)12-15(16)23/h7-12,25-26H,1-6H3,(H,24,27)
InChIKeyVDQYMMZHTVVZGL-UHFFFAOYSA-N
XLogP5.02
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.98
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-(tert-butylsulfamoyl)-4-chloro-N-(2,4-difluorophenyl)benzamide
CID 34827235
N-(4-chloro-2-fluorophenyl)-3,4-difluorobenzamide
CID 30430307
3-(tert-butylsulfamoyl)-4-fluoro-N-methylbenzamide
CID 47165468
N-(4-chloro-2-fluorophenyl)-3-(diethylsulfamoyl)-4-methylbenzamide
CID 26409898
4-(tert-butylsulfamoyl)-N-(5-chloro-2-methylphenyl)benzamide
CID 29411178
N-(4-chloro-2-fluorophenyl)-4-(ethylsulfamoyl)benzamide
CID 9211461
3-(tert-butylsulfamoyl)-N-(4-ethylphenyl)-4-fluorobenzamide
CID 25035469
N-(2,4-dichlorophenyl)-3-(dimethylsulfamoyl)-4-fluorobenzamide
CID 55792661
N-(4-chloro-2-fluorophenyl)-3-methoxy-4-methylbenzamide
CID 26690340
N-(4-chloro-2-fluorophenyl)-4-piperidin-1-yl-3-piperidin-1-ylsulfonylbenzamide
CID 46349261
N-(4-chloro-2-fluorophenyl)-4-hydrazinylbenzamide
CID 62241320
3-(tert-butylsulfamoyl)-N-(3-chlorophenyl)-4-methoxybenzamide
CID 26578598

Frequently Asked Questions

What is the IUPAC name of 4-(tert-butylamino)-3-(tert-butylsulfamoyl)-N-(4-chloro-2-fluorophenyl)benzamide?
The IUPAC name of 4-(tert-butylamino)-3-(tert-butylsulfamoyl)-N-(4-chloro-2-fluorophenyl)benzamide (CID 4800517) is 4-(tert-butylamino)-3-(tert-butylsulfamoyl)-N-(4-chloro-2-fluorophenyl)benzamide.
What is the SMILES notation for 4-(tert-butylamino)-3-(tert-butylsulfamoyl)-N-(4-chloro-2-fluorophenyl)benzamide?
The canonical SMILES for 4-(tert-butylamino)-3-(tert-butylsulfamoyl)-N-(4-chloro-2-fluorophenyl)benzamide is CC(C)(C)Nc1ccc(C(=O)Nc2ccc(Cl)cc2F)cc1S(=O)(=O)NC(C)(C)C.
What is the InChIKey of 4-(tert-butylamino)-3-(tert-butylsulfamoyl)-N-(4-chloro-2-fluorophenyl)benzamide?
The InChIKey is VDQYMMZHTVVZGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClFN3O3S/c1-20(2,3)25-17-9-7-13(11-18(17)30(28,29)26-21(4,5)6)19(27)24-16-10-8-14(22)12-15(16)23/h7-12,25-26H,1-6H3,(H,24,27).
What are the key properties of 4-(tert-butylamino)-3-(tert-butylsulfamoyl)-N-(4-chloro-2-fluorophenyl)benzamide?
4-(tert-butylamino)-3-(tert-butylsulfamoyl)-N-(4-chloro-2-fluorophenyl)benzamide has a molecular weight of 455.98 g/mol, XLogP of 5.02, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(tert-butylamino)-3-(tert-butylsulfamoyl)-N-(4-chloro-2-fluorophenyl)benzamide is sourced from PubChem (CID 4800517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).