4-[(2-ethoxy-N-methylsulfonylanilino)methyl]-N-[(2S)-3-methylbutan-2-yl]benzamide

C22H30N2O4S — CID 100571657

IUPAC4-[(2-ethoxy-N-methylsulfonylanilino)methyl]-N-[(2S)-3-methylbutan-2-yl]benzamide
SMILESCCOc1ccccc1N(Cc1ccc(C(=O)N[C@@H](C)C(C)C)cc1)S(C)(=O)=O
InChIInChI=1S/C22H30N2O4S/c1-6-28-21-10-8-7-9-20(21)24(29(5,26)27)15-18-11-13-19(14-12-18)22(25)23-17(4)16(2)3/h7-14,16-17H,6,15H2,1-5H3,(H,23,25)/t17-/m0/s1
InChIKeyRWTDWZOPEOWEGZ-KRWDZBQOSA-N
MW418.56 g/mol
LogP3.83
Rot. Bonds9

About 4-[(2-ethoxy-N-methylsulfonylanilino)methyl]-N-[(2S)-3-methylbutan-2-yl]benzamide

4-[(2-ethoxy-N-methylsulfonylanilino)methyl]-N-[(2S)-3-methylbutan-2-yl]benzamide (PubChem CID 100571657) has the molecular formula C22H30N2O4S and a molecular weight of 418.56 g/mol. Its IUPAC name is 4-[(2-ethoxy-N-methylsulfonylanilino)methyl]-N-[(2S)-3-methylbutan-2-yl]benzamide.

Molecular Properties

Compound Name4-[(2-ethoxy-N-methylsulfonylanilino)methyl]-N-[(2S)-3-methylbutan-2-yl]benzamide
PubChem CID100571657
Molecular FormulaC22H30N2O4S
Molecular Weight418.56 g/mol
Exact Mass418.19
IUPAC Name4-[(2-ethoxy-N-methylsulfonylanilino)methyl]-N-[(2S)-3-methylbutan-2-yl]benzamide
SMILESCCOc1ccccc1N(Cc1ccc(C(=O)N[C@@H](C)C(C)C)cc1)S(C)(=O)=O
InChIInChI=1S/C22H30N2O4S/c1-6-28-21-10-8-7-9-20(21)24(29(5,26)27)15-18-11-13-19(14-12-18)22(25)23-17(4)16(2)3/h7-14,16-17H,6,15H2,1-5H3,(H,23,25)/t17-/m0/s1
InChIKeyRWTDWZOPEOWEGZ-KRWDZBQOSA-N
XLogP3.83
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2-ethoxy-N-methylsulfonylanilino)methyl]-N-propan-2-ylbenzamide
CID 53287187
4-[(2-ethoxy-N-methylsulfonylanilino)methyl]-N-methylbenzamide
CID 53287155
N-[1-(2,4-dimethylphenyl)ethyl]-4-[(2-ethoxy-N-methylsulfonylanilino)methyl]benzamide
CID 53287290
2-(2-ethoxy-N-methylsulfonylanilino)-N-[(2S)-3-methylbutan-2-yl]acetamide
CID 100563293
4-[(2-ethoxy-N-methylsulfonylanilino)methyl]-N-[(2-ethoxyphenyl)methyl]benzamide
CID 53287191
4-[(2-ethoxy-N-methylsulfonylanilino)methyl]-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]benzamide
CID 125078810
4-[benzyl(methylsulfonyl)amino]-N-(3-methylbutan-2-yl)benzamide
CID 133243740
4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[(2S)-3-methylbutan-2-yl]benzamide
CID 100571603
N-(2,5-dimethylphenyl)-4-[(2-ethoxy-N-methylsulfonylanilino)methyl]benzamide
CID 53287447
4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[1-(2-methoxyphenyl)ethyl]benzamide
CID 133210617
N-(2-bicyclo[2.2.1]heptanyl)-4-[(2-ethoxy-N-methylsulfonylanilino)methyl]benzamide
CID 53287255
N-(2-ethoxyphenyl)-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]methanesulfonamide
CID 53287514

Frequently Asked Questions

What is the IUPAC name of 4-[(2-ethoxy-N-methylsulfonylanilino)methyl]-N-[(2S)-3-methylbutan-2-yl]benzamide?
The IUPAC name of 4-[(2-ethoxy-N-methylsulfonylanilino)methyl]-N-[(2S)-3-methylbutan-2-yl]benzamide (CID 100571657) is 4-[(2-ethoxy-N-methylsulfonylanilino)methyl]-N-[(2S)-3-methylbutan-2-yl]benzamide.
What is the SMILES notation for 4-[(2-ethoxy-N-methylsulfonylanilino)methyl]-N-[(2S)-3-methylbutan-2-yl]benzamide?
The canonical SMILES for 4-[(2-ethoxy-N-methylsulfonylanilino)methyl]-N-[(2S)-3-methylbutan-2-yl]benzamide is CCOc1ccccc1N(Cc1ccc(C(=O)N[C@@H](C)C(C)C)cc1)S(C)(=O)=O.
What is the InChIKey of 4-[(2-ethoxy-N-methylsulfonylanilino)methyl]-N-[(2S)-3-methylbutan-2-yl]benzamide?
The InChIKey is RWTDWZOPEOWEGZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H30N2O4S/c1-6-28-21-10-8-7-9-20(21)24(29(5,26)27)15-18-11-13-19(14-12-18)22(25)23-17(4)16(2)3/h7-14,16-17H,6,15H2,1-5H3,(H,23,25)/t17-/m0/s1.
What are the key properties of 4-[(2-ethoxy-N-methylsulfonylanilino)methyl]-N-[(2S)-3-methylbutan-2-yl]benzamide?
4-[(2-ethoxy-N-methylsulfonylanilino)methyl]-N-[(2S)-3-methylbutan-2-yl]benzamide has a molecular weight of 418.56 g/mol, XLogP of 3.83, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-ethoxy-N-methylsulfonylanilino)methyl]-N-[(2S)-3-methylbutan-2-yl]benzamide is sourced from PubChem (CID 100571657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).