N-(5-tert-butyl-2-methylphenyl)sulfonylbenzamide

C18H21NO3S — CID 973050

IUPACN-(5-tert-butyl-2-methylphenyl)sulfonylbenzamide
SMILESCc1ccc(C(C)(C)C)cc1S(=O)(=O)NC(=O)c1ccccc1
InChIInChI=1S/C18H21NO3S/c1-13-10-11-15(18(2,3)4)12-16(13)23(21,22)19-17(20)14-8-6-5-7-9-14/h5-12H,1-4H3,(H,19,20)
InChIKeySJJINKFLAWQZTC-UHFFFAOYSA-N
MW331.44 g/mol
LogP3.41
Rot. Bonds3

About N-(5-tert-butyl-2-methylphenyl)sulfonylbenzamide

N-(5-tert-butyl-2-methylphenyl)sulfonylbenzamide (PubChem CID 973050) has the molecular formula C18H21NO3S and a molecular weight of 331.44 g/mol. Its IUPAC name is N-(5-tert-butyl-2-methylphenyl)sulfonylbenzamide.

Molecular Properties

Compound NameN-(5-tert-butyl-2-methylphenyl)sulfonylbenzamide
PubChem CID973050
Molecular FormulaC18H21NO3S
Molecular Weight331.44 g/mol
Exact Mass331.12
IUPAC NameN-(5-tert-butyl-2-methylphenyl)sulfonylbenzamide
SMILESCc1ccc(C(C)(C)C)cc1S(=O)(=O)NC(=O)c1ccccc1
InChIInChI=1S/C18H21NO3S/c1-13-10-11-15(18(2,3)4)12-16(13)23(21,22)19-17(20)14-8-6-5-7-9-14/h5-12H,1-4H3,(H,19,20)
InChIKeySJJINKFLAWQZTC-UHFFFAOYSA-N
XLogP3.41
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Benzamide, N-((4-methylphenyl)sulfonyl)-
CID 81439
4-(4-tert-Butylphenylcarboxamidoethyl)benzenesulfonamide
CID 990581
2-Methyl-N-tosylbenzamide
CID 972691
3-methyl-N-tosylbenzamide
CID 973097
2-[(4-Tert-butylphenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 3908167
4-tert-butyl-N-[(4-sulfamoylphenyl)methyl]benzamide
CID 669716
5-[2-(Cyclohexen-1-yl)ethylsulfamoyl]-2-methylbenzamide
CID 2988744
2-Methyl-5-{[(1-methyl-3-phenylpropyl)amino]sulfonyl}benzamide
CID 6460474
N-(phenylsulfonyl)benzamide
CID 229604
4-Methyl-N-tosylbenzamide
CID 286201
N-(diaminomethylidene)-4-(4-methylphenyl)-3-methylsulfonylbenzamide
CID 10830348
4-(4-Sulfamoylphenyl)benzamide
CID 122194773

Frequently Asked Questions

What is the IUPAC name of N-(5-tert-butyl-2-methylphenyl)sulfonylbenzamide?
The IUPAC name of N-(5-tert-butyl-2-methylphenyl)sulfonylbenzamide (CID 973050) is N-(5-tert-butyl-2-methylphenyl)sulfonylbenzamide.
What is the SMILES notation for N-(5-tert-butyl-2-methylphenyl)sulfonylbenzamide?
The canonical SMILES for N-(5-tert-butyl-2-methylphenyl)sulfonylbenzamide is Cc1ccc(C(C)(C)C)cc1S(=O)(=O)NC(=O)c1ccccc1.
What is the InChIKey of N-(5-tert-butyl-2-methylphenyl)sulfonylbenzamide?
The InChIKey is SJJINKFLAWQZTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3S/c1-13-10-11-15(18(2,3)4)12-16(13)23(21,22)19-17(20)14-8-6-5-7-9-14/h5-12H,1-4H3,(H,19,20).
What are the key properties of N-(5-tert-butyl-2-methylphenyl)sulfonylbenzamide?
N-(5-tert-butyl-2-methylphenyl)sulfonylbenzamide has a molecular weight of 331.44 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-tert-butyl-2-methylphenyl)sulfonylbenzamide is sourced from PubChem (CID 973050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).