N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-(N-methylsulfonyl-4-propan-2-yloxyanilino)acetamide

C22H30N2O4S — CID 30303252

IUPACN-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-(N-methylsulfonyl-4-propan-2-yloxyanilino)acetamide
SMILESCc1ccc([C@H](C)NC(=O)CN(c2ccc(OC(C)C)cc2)S(C)(=O)=O)cc1C
InChIInChI=1S/C22H30N2O4S/c1-15(2)28-21-11-9-20(10-12-21)24(29(6,26)27)14-22(25)23-18(5)19-8-7-16(3)17(4)13-19/h7-13,15,18H,14H2,1-6H3,(H,23,25)/t18-/m0/s1
InChIKeyQJBWEHXKABRKAL-SFHVURJKSA-N
MW418.56 g/mol
LogP3.73
Rot. Bonds8

About N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-(N-methylsulfonyl-4-propan-2-yloxyanilino)acetamide

N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-(N-methylsulfonyl-4-propan-2-yloxyanilino)acetamide (PubChem CID 30303252) has the molecular formula C22H30N2O4S and a molecular weight of 418.56 g/mol. Its IUPAC name is N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-(N-methylsulfonyl-4-propan-2-yloxyanilino)acetamide.

Molecular Properties

Compound NameN-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-(N-methylsulfonyl-4-propan-2-yloxyanilino)acetamide
PubChem CID30303252
Molecular FormulaC22H30N2O4S
Molecular Weight418.56 g/mol
Exact Mass418.19
IUPAC NameN-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-(N-methylsulfonyl-4-propan-2-yloxyanilino)acetamide
SMILESCc1ccc([C@H](C)NC(=O)CN(c2ccc(OC(C)C)cc2)S(C)(=O)=O)cc1C
InChIInChI=1S/C22H30N2O4S/c1-15(2)28-21-11-9-20(10-12-21)24(29(6,26)27)14-22(25)23-18(5)19-8-7-16(3)17(4)13-19/h7-13,15,18H,14H2,1-6H3,(H,23,25)/t18-/m0/s1
InChIKeyQJBWEHXKABRKAL-SFHVURJKSA-N
XLogP3.73
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(3,4-dimethylphenyl)ethyl]-2-(4-methoxy-N-methylsulfonylanilino)acetamide
CID 43895591
N-[1-(3,4-dimethylphenyl)ethyl]-2-(N-methylsulfonyl-4-phenoxyanilino)acetamide
CID 43896190
N-[1-(3,4-dimethylphenyl)ethyl]-2-(4-iodo-N-methylsulfonylanilino)acetamide
CID 43897371
N-[1-(3,4-dimethylphenyl)ethyl]-2-(4-fluoro-N-methylsulfonylanilino)acetamide
CID 43895867
N-[(1R)-1-(4-fluorophenyl)ethyl]-2-(N-methylsulfonyl-4-propan-2-yloxyanilino)acetamide
CID 30274560
2-(N-methylsulfonyl-4-propan-2-yloxyanilino)-N-[(1R)-1-phenylethyl]acetamide
CID 30257105
N-[1-(3,4-dimethylphenyl)ethyl]-2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetamide
CID 43898664
2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)ethyl]acetamide
CID 94016440
2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[1-(3,4-dimethylphenyl)ethyl]acetamide
CID 43895310
N-[1-(3,4-dimethoxyphenyl)ethyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)acetamide
CID 46763358
N-(3-methylbutan-2-yl)-2-(N-methylsulfonyl-4-propan-2-yloxyanilino)acetamide
CID 133249920
2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[1-(3,4-dimethylphenyl)ethyl]acetamide
CID 43898693

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-(N-methylsulfonyl-4-propan-2-yloxyanilino)acetamide?
The IUPAC name of N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-(N-methylsulfonyl-4-propan-2-yloxyanilino)acetamide (CID 30303252) is N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-(N-methylsulfonyl-4-propan-2-yloxyanilino)acetamide.
What is the SMILES notation for N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-(N-methylsulfonyl-4-propan-2-yloxyanilino)acetamide?
The canonical SMILES for N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-(N-methylsulfonyl-4-propan-2-yloxyanilino)acetamide is Cc1ccc([C@H](C)NC(=O)CN(c2ccc(OC(C)C)cc2)S(C)(=O)=O)cc1C.
What is the InChIKey of N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-(N-methylsulfonyl-4-propan-2-yloxyanilino)acetamide?
The InChIKey is QJBWEHXKABRKAL-SFHVURJKSA-N. The full InChI is InChI=1S/C22H30N2O4S/c1-15(2)28-21-11-9-20(10-12-21)24(29(6,26)27)14-22(25)23-18(5)19-8-7-16(3)17(4)13-19/h7-13,15,18H,14H2,1-6H3,(H,23,25)/t18-/m0/s1.
What are the key properties of N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-(N-methylsulfonyl-4-propan-2-yloxyanilino)acetamide?
N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-(N-methylsulfonyl-4-propan-2-yloxyanilino)acetamide has a molecular weight of 418.56 g/mol, XLogP of 3.73, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-(N-methylsulfonyl-4-propan-2-yloxyanilino)acetamide is sourced from PubChem (CID 30303252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).