4-(3-methyl-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylphenyl)ethyl]butanamide

C21H28N2O3S — CID 99131737

IUPAC4-(3-methyl-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylphenyl)ethyl]butanamide
SMILESCc1ccc([C@@H](C)NC(=O)CCCN(c2cccc(C)c2)S(C)(=O)=O)cc1
InChIInChI=1S/C21H28N2O3S/c1-16-10-12-19(13-11-16)18(3)22-21(24)9-6-14-23(27(4,25)26)20-8-5-7-17(2)15-20/h5,7-8,10-13,15,18H,6,9,14H2,1-4H3,(H,22,24)/t18-/m1/s1
InChIKeyRYMSSVVXKDOBHO-GOSISDBHSA-N
MW388.53 g/mol
LogP3.73
Rot. Bonds8

About 4-(3-methyl-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylphenyl)ethyl]butanamide

4-(3-methyl-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylphenyl)ethyl]butanamide (PubChem CID 99131737) has the molecular formula C21H28N2O3S and a molecular weight of 388.53 g/mol. Its IUPAC name is 4-(3-methyl-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylphenyl)ethyl]butanamide.

Molecular Properties

Compound Name4-(3-methyl-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylphenyl)ethyl]butanamide
PubChem CID99131737
Molecular FormulaC21H28N2O3S
Molecular Weight388.53 g/mol
Exact Mass388.18
IUPAC Name4-(3-methyl-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylphenyl)ethyl]butanamide
SMILESCc1ccc([C@@H](C)NC(=O)CCCN(c2cccc(C)c2)S(C)(=O)=O)cc1
InChIInChI=1S/C21H28N2O3S/c1-16-10-12-19(13-11-16)18(3)22-21(24)9-6-14-23(27(4,25)26)20-8-5-7-17(2)15-20/h5,7-8,10-13,15,18H,6,9,14H2,1-4H3,(H,22,24)/t18-/m1/s1
InChIKeyRYMSSVVXKDOBHO-GOSISDBHSA-N
XLogP3.73
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.53
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-methyl-N-methylsulfonylanilino)-N-[(1S)-1-phenylethyl]butanamide
CID 9172594
N-[(1R)-1-(4-methylphenyl)ethyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide
CID 99132434
N-[1-(2,4-dimethylphenyl)ethyl]-4-(3-methyl-N-methylsulfonylanilino)butanamide
CID 53285140
4-(4-methyl-N-methylsulfonylanilino)-N-[(1S)-1-phenylethyl]butanamide
CID 9172688
4-(4-chloro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylphenyl)ethyl]butanamide
CID 99131677
4-(3-methyl-N-methylsulfonylanilino)-N-(4-propan-2-ylphenyl)butanamide
CID 9173735
4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-ethylphenyl)ethyl]butanamide
CID 100735118
N-[1-(4-fluorophenyl)ethyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide
CID 53286813
4-(2-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylphenyl)ethyl]butanamide
CID 99132556
4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(1R)-1-phenylethyl]butanamide
CID 21173577
N-[1-(2,5-dimethoxyphenyl)ethyl]-4-(3-methyl-N-methylsulfonylanilino)butanamide
CID 133160548
N-(3-methylbutyl)-4-(3-methyl-N-methylsulfonylanilino)butanamide
CID 9172781

Frequently Asked Questions

What is the IUPAC name of 4-(3-methyl-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylphenyl)ethyl]butanamide?
The IUPAC name of 4-(3-methyl-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylphenyl)ethyl]butanamide (CID 99131737) is 4-(3-methyl-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylphenyl)ethyl]butanamide.
What is the SMILES notation for 4-(3-methyl-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylphenyl)ethyl]butanamide?
The canonical SMILES for 4-(3-methyl-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylphenyl)ethyl]butanamide is Cc1ccc([C@@H](C)NC(=O)CCCN(c2cccc(C)c2)S(C)(=O)=O)cc1.
What is the InChIKey of 4-(3-methyl-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylphenyl)ethyl]butanamide?
The InChIKey is RYMSSVVXKDOBHO-GOSISDBHSA-N. The full InChI is InChI=1S/C21H28N2O3S/c1-16-10-12-19(13-11-16)18(3)22-21(24)9-6-14-23(27(4,25)26)20-8-5-7-17(2)15-20/h5,7-8,10-13,15,18H,6,9,14H2,1-4H3,(H,22,24)/t18-/m1/s1.
What are the key properties of 4-(3-methyl-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylphenyl)ethyl]butanamide?
4-(3-methyl-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylphenyl)ethyl]butanamide has a molecular weight of 388.53 g/mol, XLogP of 3.73, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methyl-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylphenyl)ethyl]butanamide is sourced from PubChem (CID 99131737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).