4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[(2S)-3-methylbutan-2-yl]benzamide

C22H30N2O3S — CID 100571603

IUPAC4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[(2S)-3-methylbutan-2-yl]benzamide
SMILESCc1ccc(C)c(N(Cc2ccc(C(=O)N[C@@H](C)C(C)C)cc2)S(C)(=O)=O)c1
InChIInChI=1S/C22H30N2O3S/c1-15(2)18(5)23-22(25)20-11-9-19(10-12-20)14-24(28(6,26)27)21-13-16(3)7-8-17(21)4/h7-13,15,18H,14H2,1-6H3,(H,23,25)/t18-/m0/s1
InChIKeyRSVZTUFRZYODKD-SFHVURJKSA-N
MW402.56 g/mol
LogP4.04
Rot. Bonds7

About 4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[(2S)-3-methylbutan-2-yl]benzamide

4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[(2S)-3-methylbutan-2-yl]benzamide (PubChem CID 100571603) has the molecular formula C22H30N2O3S and a molecular weight of 402.56 g/mol. Its IUPAC name is 4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[(2S)-3-methylbutan-2-yl]benzamide.

Molecular Properties

Compound Name4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[(2S)-3-methylbutan-2-yl]benzamide
PubChem CID100571603
Molecular FormulaC22H30N2O3S
Molecular Weight402.56 g/mol
Exact Mass402.20
IUPAC Name4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[(2S)-3-methylbutan-2-yl]benzamide
SMILESCc1ccc(C)c(N(Cc2ccc(C(=O)N[C@@H](C)C(C)C)cc2)S(C)(=O)=O)c1
InChIInChI=1S/C22H30N2O3S/c1-15(2)18(5)23-22(25)20-11-9-19(10-12-20)14-24(28(6,26)27)21-13-16(3)7-8-17(21)4/h7-13,15,18H,14H2,1-6H3,(H,23,25)/t18-/m0/s1
InChIKeyRSVZTUFRZYODKD-SFHVURJKSA-N
XLogP4.04
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.56
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[1-(2,4,5-trimethylphenyl)ethyl]benzamide
CID 133220319
4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]benzamide
CID 125081962
4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[1-(4-fluorophenyl)ethyl]benzamide
CID 53287557
4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[(2R)-1-phenoxypropan-2-yl]benzamide
CID 125058712
4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[(1S)-1-(4-methoxyphenyl)ethyl]benzamide
CID 99132572
4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[1-(3,4-dimethylphenoxy)propan-2-yl]benzamide
CID 133161598
4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[1-(2-methoxyphenyl)ethyl]benzamide
CID 133210617
2-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(2S)-3-methylbutan-2-yl]acetamide
CID 100563133
4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]benzamide
CID 100589214
4-[(2-ethoxy-N-methylsulfonylanilino)methyl]-N-[(2S)-3-methylbutan-2-yl]benzamide
CID 100571657
4-[benzyl(methylsulfonyl)amino]-N-(3-methylbutan-2-yl)benzamide
CID 133243740
4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]benzamide
CID 125048994

Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[(2S)-3-methylbutan-2-yl]benzamide?
The IUPAC name of 4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[(2S)-3-methylbutan-2-yl]benzamide (CID 100571603) is 4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[(2S)-3-methylbutan-2-yl]benzamide.
What is the SMILES notation for 4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[(2S)-3-methylbutan-2-yl]benzamide?
The canonical SMILES for 4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[(2S)-3-methylbutan-2-yl]benzamide is Cc1ccc(C)c(N(Cc2ccc(C(=O)N[C@@H](C)C(C)C)cc2)S(C)(=O)=O)c1.
What is the InChIKey of 4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[(2S)-3-methylbutan-2-yl]benzamide?
The InChIKey is RSVZTUFRZYODKD-SFHVURJKSA-N. The full InChI is InChI=1S/C22H30N2O3S/c1-15(2)18(5)23-22(25)20-11-9-19(10-12-20)14-24(28(6,26)27)21-13-16(3)7-8-17(21)4/h7-13,15,18H,14H2,1-6H3,(H,23,25)/t18-/m0/s1.
What are the key properties of 4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[(2S)-3-methylbutan-2-yl]benzamide?
4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[(2S)-3-methylbutan-2-yl]benzamide has a molecular weight of 402.56 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[(2S)-3-methylbutan-2-yl]benzamide is sourced from PubChem (CID 100571603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).