N-[3-(3-tert-butylphenyl)-2-(4-chloro-2-fluorophenyl)sulfonyl-2-methylpropyl]-2-hydroxybenzamide

C27H29ClFNO4S — CID 70662037

IUPACN-[3-(3-tert-butylphenyl)-2-(4-chloro-2-fluorophenyl)sulfonyl-2-methylpropyl]-2-hydroxybenzamide
SMILESCC(C)(C)c1cccc(CC(C)(CNC(=O)c2ccccc2O)S(=O)(=O)c2ccc(Cl)cc2F)c1
InChIInChI=1S/C27H29ClFNO4S/c1-26(2,3)19-9-7-8-18(14-19)16-27(4,17-30-25(32)21-10-5-6-11-23(21)31)35(33,34)24-13-12-20(28)15-22(24)29/h5-15,31H,16-17H2,1-4H3,(H,30,32)
InChIKeyQDPRSOOREQFCMN-UHFFFAOYSA-N
MW518.05 g/mol
LogP5.69
Rot. Bonds7

About N-[3-(3-tert-butylphenyl)-2-(4-chloro-2-fluorophenyl)sulfonyl-2-methylpropyl]-2-hydroxybenzamide

N-[3-(3-tert-butylphenyl)-2-(4-chloro-2-fluorophenyl)sulfonyl-2-methylpropyl]-2-hydroxybenzamide (PubChem CID 70662037) has the molecular formula C27H29ClFNO4S and a molecular weight of 518.05 g/mol. Its IUPAC name is N-[3-(3-tert-butylphenyl)-2-(4-chloro-2-fluorophenyl)sulfonyl-2-methylpropyl]-2-hydroxybenzamide.

Molecular Properties

Compound NameN-[3-(3-tert-butylphenyl)-2-(4-chloro-2-fluorophenyl)sulfonyl-2-methylpropyl]-2-hydroxybenzamide
PubChem CID70662037
Molecular FormulaC27H29ClFNO4S
Molecular Weight518.05 g/mol
Exact Mass517.15
IUPAC NameN-[3-(3-tert-butylphenyl)-2-(4-chloro-2-fluorophenyl)sulfonyl-2-methylpropyl]-2-hydroxybenzamide
SMILESCC(C)(C)c1cccc(CC(C)(CNC(=O)c2ccccc2O)S(=O)(=O)c2ccc(Cl)cc2F)c1
InChIInChI=1S/C27H29ClFNO4S/c1-26(2,3)19-9-7-8-18(14-19)16-27(4,17-30-25(32)21-10-5-6-11-23(21)31)35(33,34)24-13-12-20(28)15-22(24)29/h5-15,31H,16-17H2,1-4H3,(H,30,32)
InChIKeyQDPRSOOREQFCMN-UHFFFAOYSA-N
XLogP5.69
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.05
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3-chlorophenyl)methyl]-2-hydroxybenzamide
CID 18105910
N-(2,2-dimethylbutyl)-2-hydroxybenzamide
CID 103461996
4-chloro-N-(3-chloro-2,2-dimethylpropyl)-2-hydroxybenzamide
CID 115364597
N-[2-(3-chlorophenyl)-5-[2-fluoro-5-(trifluoromethyl)phenyl]-2-hydroxypentyl]-2-hydroxybenzamide
CID 66733283
2,4-dichloro-N-(2-hydroxy-2-phenylpropyl)benzamide
CID 111335243
2,5-dichloro-N-[2-[(2-hydroxybenzoyl)amino]ethyl]benzamide
CID 108540057
N-[2,2-dimethyl-3-(methylamino)-3-oxopropyl]-2-hydroxybenzamide
CID 103824551
2-(4-chloro-2-fluorophenyl)sulfonyl-2-methylpropanoic acid
CID 58198538
N-(3-amino-2,2-dimethylpropyl)-2,3-difluorobenzamide
CID 115365588
2-fluoro-N-(2-methyl-2-methylsulfonylpropyl)benzamide
CID 79550785
N-[3-[5-chloro-2-(2H-tetrazol-5-yl)phenyl]-2,2-dimethylpropyl]-2-hydroxybenzamide
CID 90185417
N-[2-(3-chlorophenyl)ethyl]-2-fluorobenzamide
CID 844160

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-tert-butylphenyl)-2-(4-chloro-2-fluorophenyl)sulfonyl-2-methylpropyl]-2-hydroxybenzamide?
The IUPAC name of N-[3-(3-tert-butylphenyl)-2-(4-chloro-2-fluorophenyl)sulfonyl-2-methylpropyl]-2-hydroxybenzamide (CID 70662037) is N-[3-(3-tert-butylphenyl)-2-(4-chloro-2-fluorophenyl)sulfonyl-2-methylpropyl]-2-hydroxybenzamide.
What is the SMILES notation for N-[3-(3-tert-butylphenyl)-2-(4-chloro-2-fluorophenyl)sulfonyl-2-methylpropyl]-2-hydroxybenzamide?
The canonical SMILES for N-[3-(3-tert-butylphenyl)-2-(4-chloro-2-fluorophenyl)sulfonyl-2-methylpropyl]-2-hydroxybenzamide is CC(C)(C)c1cccc(CC(C)(CNC(=O)c2ccccc2O)S(=O)(=O)c2ccc(Cl)cc2F)c1.
What is the InChIKey of N-[3-(3-tert-butylphenyl)-2-(4-chloro-2-fluorophenyl)sulfonyl-2-methylpropyl]-2-hydroxybenzamide?
The InChIKey is QDPRSOOREQFCMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClFNO4S/c1-26(2,3)19-9-7-8-18(14-19)16-27(4,17-30-25(32)21-10-5-6-11-23(21)31)35(33,34)24-13-12-20(28)15-22(24)29/h5-15,31H,16-17H2,1-4H3,(H,30,32).
What are the key properties of N-[3-(3-tert-butylphenyl)-2-(4-chloro-2-fluorophenyl)sulfonyl-2-methylpropyl]-2-hydroxybenzamide?
N-[3-(3-tert-butylphenyl)-2-(4-chloro-2-fluorophenyl)sulfonyl-2-methylpropyl]-2-hydroxybenzamide has a molecular weight of 518.05 g/mol, XLogP of 5.69, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-tert-butylphenyl)-2-(4-chloro-2-fluorophenyl)sulfonyl-2-methylpropyl]-2-hydroxybenzamide is sourced from PubChem (CID 70662037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).