N-[(2R)-butan-2-yl]-4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]benzamide

C21H28N2O3S — CID 1131217

IUPACN-[(2R)-butan-2-yl]-4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]benzamide
SMILESCC[C@@H](C)NC(=O)c1ccc(CN(c2ccc(C)c(C)c2)S(C)(=O)=O)cc1
InChIInChI=1S/C21H28N2O3S/c1-6-17(4)22-21(24)19-10-8-18(9-11-19)14-23(27(5,25)26)20-12-7-15(2)16(3)13-20/h7-13,17H,6,14H2,1-5H3,(H,22,24)/t17-/m1/s1
InChIKeyFLFMSYFREDQHAR-QGZVFWFLSA-N
MW388.53 g/mol
LogP3.80
Rot. Bonds7

About N-[(2R)-butan-2-yl]-4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]benzamide

N-[(2R)-butan-2-yl]-4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]benzamide (PubChem CID 1131217) has the molecular formula C21H28N2O3S and a molecular weight of 388.53 g/mol. Its IUPAC name is N-[(2R)-butan-2-yl]-4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]benzamide.

Molecular Properties

Compound NameN-[(2R)-butan-2-yl]-4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]benzamide
PubChem CID1131217
Molecular FormulaC21H28N2O3S
Molecular Weight388.53 g/mol
Exact Mass388.18
IUPAC NameN-[(2R)-butan-2-yl]-4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]benzamide
SMILESCC[C@@H](C)NC(=O)c1ccc(CN(c2ccc(C)c(C)c2)S(C)(=O)=O)cc1
InChIInChI=1S/C21H28N2O3S/c1-6-17(4)22-21(24)19-10-8-18(9-11-19)14-23(27(5,25)26)20-12-7-15(2)16(3)13-20/h7-13,17H,6,14H2,1-5H3,(H,22,24)/t17-/m1/s1
InChIKeyFLFMSYFREDQHAR-QGZVFWFLSA-N
XLogP3.80
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.53
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[(1S)-1-(4-ethylphenyl)ethyl]benzamide
CID 100765407
4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-(1-phenylethyl)benzamide
CID 2884769
4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[1-(2,5-dimethylphenyl)ethyl]benzamide
CID 53280500
4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[(1R)-1-(4-methoxyphenyl)ethyl]benzamide
CID 92675362
4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[1-(4-methoxyphenyl)ethyl]benzamide
CID 53280421
4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[(S)-(2-methylphenyl)-phenylmethyl]benzamide
CID 94026927
4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-(2,5-dimethylphenyl)benzamide
CID 2884397
4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-(1-methylpiperidin-4-yl)benzamide
CID 53278671
(2R)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 100561263
N-[(4-chlorophenyl)methyl]-4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]benzamide
CID 1107896
(2S)-2-[benzyl-[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 125073973
(2S)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 125067927

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-butan-2-yl]-4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]benzamide?
The IUPAC name of N-[(2R)-butan-2-yl]-4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]benzamide (CID 1131217) is N-[(2R)-butan-2-yl]-4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]benzamide.
What is the SMILES notation for N-[(2R)-butan-2-yl]-4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]benzamide?
The canonical SMILES for N-[(2R)-butan-2-yl]-4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]benzamide is CC[C@@H](C)NC(=O)c1ccc(CN(c2ccc(C)c(C)c2)S(C)(=O)=O)cc1.
What is the InChIKey of N-[(2R)-butan-2-yl]-4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]benzamide?
The InChIKey is FLFMSYFREDQHAR-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H28N2O3S/c1-6-17(4)22-21(24)19-10-8-18(9-11-19)14-23(27(5,25)26)20-12-7-15(2)16(3)13-20/h7-13,17H,6,14H2,1-5H3,(H,22,24)/t17-/m1/s1.
What are the key properties of N-[(2R)-butan-2-yl]-4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]benzamide?
N-[(2R)-butan-2-yl]-4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]benzamide has a molecular weight of 388.53 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-butan-2-yl]-4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]benzamide is sourced from PubChem (CID 1131217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).