4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(1R)-1-phenylethyl]butanamide

C21H28N2O3S — CID 21173577

IUPAC4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(1R)-1-phenylethyl]butanamide
SMILESCc1ccc(C)c(N(CCCC(=O)N[C@H](C)c2ccccc2)S(C)(=O)=O)c1
InChIInChI=1S/C21H28N2O3S/c1-16-12-13-17(2)20(15-16)23(27(4,25)26)14-8-11-21(24)22-18(3)19-9-6-5-7-10-19/h5-7,9-10,12-13,15,18H,8,11,14H2,1-4H3,(H,22,24)/t18-/m1/s1
InChIKeyNCFKQVNVJNOHRR-GOSISDBHSA-N
MW388.53 g/mol
LogP3.73
Rot. Bonds8

About 4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(1R)-1-phenylethyl]butanamide

4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(1R)-1-phenylethyl]butanamide (PubChem CID 21173577) has the molecular formula C21H28N2O3S and a molecular weight of 388.53 g/mol. Its IUPAC name is 4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(1R)-1-phenylethyl]butanamide.

Molecular Properties

Compound Name4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(1R)-1-phenylethyl]butanamide
PubChem CID21173577
Molecular FormulaC21H28N2O3S
Molecular Weight388.53 g/mol
Exact Mass388.18
IUPAC Name4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(1R)-1-phenylethyl]butanamide
SMILESCc1ccc(C)c(N(CCCC(=O)N[C@H](C)c2ccccc2)S(C)(=O)=O)c1
InChIInChI=1S/C21H28N2O3S/c1-16-12-13-17(2)20(15-16)23(27(4,25)26)14-8-11-21(24)22-18(3)19-9-6-5-7-10-19/h5-7,9-10,12-13,15,18H,8,11,14H2,1-4H3,(H,22,24)/t18-/m1/s1
InChIKeyNCFKQVNVJNOHRR-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-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-fluorophenyl)ethyl]butanamide
CID 92685083
4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(S)-(2-methylphenyl)-phenylmethyl]butanamide
CID 28579235
4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(2-methoxyphenyl)ethyl]butanamide
CID 100504476
4-(4-methyl-N-methylsulfonylanilino)-N-[(1S)-1-phenylethyl]butanamide
CID 9172688
4-(3-methyl-N-methylsulfonylanilino)-N-[(1S)-1-phenylethyl]butanamide
CID 9172594
4-(2,5-dimethyl-N-methylsulfonylanilino)-N-(1-methoxypropan-2-yl)butanamide
CID 21367968
4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(R)-(4-methylphenyl)-phenylmethyl]butanamide
CID 93486320
4-(2-methyl-N-methylsulfonylanilino)-N-[1-(4-methylsulfonylphenyl)ethyl]butanamide
CID 133165749
4-(2-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylphenyl)ethyl]butanamide
CID 99132556
4-(2-methoxy-N-methylsulfonylanilino)-N-(1-phenylethyl)butanamide
CID 132659275
4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]butanamide
CID 99130770
2-[4-(2,5-dimethyl-N-methylsulfonylanilino)butanoylamino]-N-propan-2-ylbenzamide
CID 21367609

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(1R)-1-phenylethyl]butanamide?
The IUPAC name of 4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(1R)-1-phenylethyl]butanamide (CID 21173577) is 4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(1R)-1-phenylethyl]butanamide.
What is the SMILES notation for 4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(1R)-1-phenylethyl]butanamide?
The canonical SMILES for 4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(1R)-1-phenylethyl]butanamide is Cc1ccc(C)c(N(CCCC(=O)N[C@H](C)c2ccccc2)S(C)(=O)=O)c1.
What is the InChIKey of 4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(1R)-1-phenylethyl]butanamide?
The InChIKey is NCFKQVNVJNOHRR-GOSISDBHSA-N. The full InChI is InChI=1S/C21H28N2O3S/c1-16-12-13-17(2)20(15-16)23(27(4,25)26)14-8-11-21(24)22-18(3)19-9-6-5-7-10-19/h5-7,9-10,12-13,15,18H,8,11,14H2,1-4H3,(H,22,24)/t18-/m1/s1.
What are the key properties of 4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(1R)-1-phenylethyl]butanamide?
4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(1R)-1-phenylethyl]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-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(1R)-1-phenylethyl]butanamide is sourced from PubChem (CID 21173577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).