4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(2S)-pentan-2-yl]butanamide

C18H30N2O3S — CID 100539205

IUPAC4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(2S)-pentan-2-yl]butanamide
SMILESCCC[C@H](C)NC(=O)CCCN(c1cc(C)cc(C)c1)S(C)(=O)=O
InChIInChI=1S/C18H30N2O3S/c1-6-8-16(4)19-18(21)9-7-10-20(24(5,22)23)17-12-14(2)11-15(3)13-17/h11-13,16H,6-10H2,1-5H3,(H,19,21)/t16-/m0/s1
InChIKeyHEFLBHDIMDPUDS-INIZCTEOSA-N
MW354.52 g/mol
LogP3.15
Rot. Bonds9

About 4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(2S)-pentan-2-yl]butanamide

4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(2S)-pentan-2-yl]butanamide (PubChem CID 100539205) has the molecular formula C18H30N2O3S and a molecular weight of 354.52 g/mol. Its IUPAC name is 4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(2S)-pentan-2-yl]butanamide.

Molecular Properties

Compound Name4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(2S)-pentan-2-yl]butanamide
PubChem CID100539205
Molecular FormulaC18H30N2O3S
Molecular Weight354.52 g/mol
Exact Mass354.20
IUPAC Name4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(2S)-pentan-2-yl]butanamide
SMILESCCC[C@H](C)NC(=O)CCCN(c1cc(C)cc(C)c1)S(C)(=O)=O
InChIInChI=1S/C18H30N2O3S/c1-6-8-16(4)19-18(21)9-7-10-20(24(5,22)23)17-12-14(2)11-15(3)13-17/h11-13,16H,6-10H2,1-5H3,(H,19,21)/t16-/m0/s1
InChIKeyHEFLBHDIMDPUDS-INIZCTEOSA-N
XLogP3.15
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.52
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-ethylphenyl)ethyl]butanamide
CID 100735118
4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(2-methylphenyl)propyl]butanamide
CID 100500255
4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(2-methoxyphenyl)ethyl]butanamide
CID 100634573
methyl 4-(3,5-dimethyl-N-methylsulfonylanilino)butanoate
CID 91671548
4-(4-methyl-N-methylsulfonylanilino)-N-propan-2-ylbutanamide
CID 53285377
4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[1-(4-methoxyphenyl)-3-methylbutyl]butanamide
CID 133201591
4-(3,5-dimethyl-N-methylsulfonylanilino)-N-(2-methoxyethyl)butanamide
CID 53288183
4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(2,4-dimethylphenyl)-phenylmethyl]butanamide
CID 133201653
4-(3,4-dimethyl-N-methylsulfonylanilino)-N-propan-2-ylbutanamide
CID 53281030
4-(3-methyl-N-methylsulfonylanilino)-N-[(1S)-1-phenylethyl]butanamide
CID 9172594
4-(3-methyl-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylphenyl)ethyl]butanamide
CID 99131737
4-(4-ethoxy-N-methylsulfonylanilino)-N-[(2R)-1-(4-methylphenoxy)propan-2-yl]butanamide
CID 125042890

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(2S)-pentan-2-yl]butanamide?
The IUPAC name of 4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(2S)-pentan-2-yl]butanamide (CID 100539205) is 4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(2S)-pentan-2-yl]butanamide.
What is the SMILES notation for 4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(2S)-pentan-2-yl]butanamide?
The canonical SMILES for 4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(2S)-pentan-2-yl]butanamide is CCC[C@H](C)NC(=O)CCCN(c1cc(C)cc(C)c1)S(C)(=O)=O.
What is the InChIKey of 4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(2S)-pentan-2-yl]butanamide?
The InChIKey is HEFLBHDIMDPUDS-INIZCTEOSA-N. The full InChI is InChI=1S/C18H30N2O3S/c1-6-8-16(4)19-18(21)9-7-10-20(24(5,22)23)17-12-14(2)11-15(3)13-17/h11-13,16H,6-10H2,1-5H3,(H,19,21)/t16-/m0/s1.
What are the key properties of 4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(2S)-pentan-2-yl]butanamide?
4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(2S)-pentan-2-yl]butanamide has a molecular weight of 354.52 g/mol, XLogP of 3.15, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(2S)-pentan-2-yl]butanamide is sourced from PubChem (CID 100539205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).