N-[4-[(2R)-butan-2-yl]phenyl]-4-methylsulfonylbenzamide

C18H21NO3S — CID 2461107

IUPACN-[4-[(2R)-butan-2-yl]phenyl]-4-methylsulfonylbenzamide
SMILESCC[C@@H](C)c1ccc(NC(=O)c2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C18H21NO3S/c1-4-13(2)14-5-9-16(10-6-14)19-18(20)15-7-11-17(12-8-15)23(3,21)22/h5-13H,4H2,1-3H3,(H,19,20)/t13-/m1/s1
InChIKeyUQDZLEXTCCSECS-CYBMUJFWSA-N
MW331.44 g/mol
LogP3.86
Rot. Bonds5

About N-[4-[(2R)-butan-2-yl]phenyl]-4-methylsulfonylbenzamide

N-[4-[(2R)-butan-2-yl]phenyl]-4-methylsulfonylbenzamide (PubChem CID 2461107) has the molecular formula C18H21NO3S and a molecular weight of 331.44 g/mol. Its IUPAC name is N-[4-[(2R)-butan-2-yl]phenyl]-4-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-[4-[(2R)-butan-2-yl]phenyl]-4-methylsulfonylbenzamide
PubChem CID2461107
Molecular FormulaC18H21NO3S
Molecular Weight331.44 g/mol
Exact Mass331.12
IUPAC NameN-[4-[(2R)-butan-2-yl]phenyl]-4-methylsulfonylbenzamide
SMILESCC[C@@H](C)c1ccc(NC(=O)c2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C18H21NO3S/c1-4-13(2)14-5-9-16(10-6-14)19-18(20)15-7-11-17(12-8-15)23(3,21)22/h5-13H,4H2,1-3H3,(H,19,20)/t13-/m1/s1
InChIKeyUQDZLEXTCCSECS-CYBMUJFWSA-N
XLogP3.86
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-benzamido-N-(4-butan-2-ylphenyl)benzamide
CID 17153198
4-bromo-N-(4-butan-2-ylphenyl)benzamide
CID 2842671
N-[4-[(2R)-butan-2-yl]phenyl]-4-piperidin-1-ylsulfonylbenzamide
CID 7935734
4-(aminomethyl)-N-(4-butan-2-ylphenyl)benzamide
CID 43702118
N-(4-butan-2-ylphenyl)-4-(2-methylpropoxy)benzamide
CID 23966812
N-[4-(chloromethyl)phenyl]-4-methylsulfonylbenzamide
CID 114299897
N-(4-butan-2-ylphenyl)-4-(trifluoromethoxy)benzamide
CID 3323954
N-[(4-butan-2-ylphenyl)-thiophen-2-ylmethyl]-4-methylsulfonylbenzamide
CID 46616393
2-methyl-N-(4-methylsulfonylphenyl)butanamide
CID 51331498
3-benzamido-N-(4-butan-2-ylphenyl)benzamide
CID 5224241
4-methylsulfonyl-N-(4-phenylphenyl)benzamide
CID 7998967
4-(dimethylsulfamoyl)-N-(4-methylsulfonylphenyl)benzamide
CID 4845311

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2R)-butan-2-yl]phenyl]-4-methylsulfonylbenzamide?
The IUPAC name of N-[4-[(2R)-butan-2-yl]phenyl]-4-methylsulfonylbenzamide (CID 2461107) is N-[4-[(2R)-butan-2-yl]phenyl]-4-methylsulfonylbenzamide.
What is the SMILES notation for N-[4-[(2R)-butan-2-yl]phenyl]-4-methylsulfonylbenzamide?
The canonical SMILES for N-[4-[(2R)-butan-2-yl]phenyl]-4-methylsulfonylbenzamide is CC[C@@H](C)c1ccc(NC(=O)c2ccc(S(C)(=O)=O)cc2)cc1.
What is the InChIKey of N-[4-[(2R)-butan-2-yl]phenyl]-4-methylsulfonylbenzamide?
The InChIKey is UQDZLEXTCCSECS-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H21NO3S/c1-4-13(2)14-5-9-16(10-6-14)19-18(20)15-7-11-17(12-8-15)23(3,21)22/h5-13H,4H2,1-3H3,(H,19,20)/t13-/m1/s1.
What are the key properties of N-[4-[(2R)-butan-2-yl]phenyl]-4-methylsulfonylbenzamide?
N-[4-[(2R)-butan-2-yl]phenyl]-4-methylsulfonylbenzamide has a molecular weight of 331.44 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2R)-butan-2-yl]phenyl]-4-methylsulfonylbenzamide is sourced from PubChem (CID 2461107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).