N-(3-methylbutyl)-4-(3-methyl-N-methylsulfonylanilino)butanamide

C17H28N2O3S — CID 9172781

IUPACN-(3-methylbutyl)-4-(3-methyl-N-methylsulfonylanilino)butanamide
SMILESCc1cccc(N(CCCC(=O)NCCC(C)C)S(C)(=O)=O)c1
InChIInChI=1S/C17H28N2O3S/c1-14(2)10-11-18-17(20)9-6-12-19(23(4,21)22)16-8-5-7-15(3)13-16/h5,7-8,13-14H,6,9-12H2,1-4H3,(H,18,20)
InChIKeyMKOSDTMLDGDDKC-UHFFFAOYSA-N
MW340.49 g/mol
LogP2.70
Rot. Bonds9

About N-(3-methylbutyl)-4-(3-methyl-N-methylsulfonylanilino)butanamide

N-(3-methylbutyl)-4-(3-methyl-N-methylsulfonylanilino)butanamide (PubChem CID 9172781) has the molecular formula C17H28N2O3S and a molecular weight of 340.49 g/mol. Its IUPAC name is N-(3-methylbutyl)-4-(3-methyl-N-methylsulfonylanilino)butanamide.

Molecular Properties

Compound NameN-(3-methylbutyl)-4-(3-methyl-N-methylsulfonylanilino)butanamide
PubChem CID9172781
Molecular FormulaC17H28N2O3S
Molecular Weight340.49 g/mol
Exact Mass340.18
IUPAC NameN-(3-methylbutyl)-4-(3-methyl-N-methylsulfonylanilino)butanamide
SMILESCc1cccc(N(CCCC(=O)NCCC(C)C)S(C)(=O)=O)c1
InChIInChI=1S/C17H28N2O3S/c1-14(2)10-11-18-17(20)9-6-12-19(23(4,21)22)16-8-5-7-15(3)13-16/h5,7-8,13-14H,6,9-12H2,1-4H3,(H,18,20)
InChIKeyMKOSDTMLDGDDKC-UHFFFAOYSA-N
XLogP2.70
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.49
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-4-(3-methyl-N-methylsulfonylanilino)butanamide
CID 53285343
3-(3,4-dimethyl-N-methylsulfonylanilino)-N-(3-methylbutyl)propanamide
CID 113142277
4-(3-methyl-N-methylsulfonylanilino)-N-[(1S)-1-phenylethyl]butanamide
CID 9172594
3-(3-acetamido-N-methylsulfonylanilino)-N-(3-methylbutyl)propanamide
CID 113145483
4-(3-methyl-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylphenyl)ethyl]butanamide
CID 99131737
4-(3-methyl-N-methylsulfonylanilino)-N-(4-propan-2-ylphenyl)butanamide
CID 9173735
N-[(4-chlorophenyl)methyl]-4-(3-methyl-N-methylsulfonylanilino)butanamide
CID 53285185
N-[1-(2,4-dimethylphenyl)ethyl]-4-(3-methyl-N-methylsulfonylanilino)butanamide
CID 53285140
2-methyl-N-[2-(3-methyl-N-methylsulfonylanilino)ethyl]propanamide
CID 113068604
4-(3-methyl-N-methylsulfonylanilino)-N-(3-propan-2-yloxyphenyl)butanamide
CID 9180922
4-(3-chloro-N-methylsulfonylanilino)-N-(2-methylpropyl)butanamide
CID 53285441
3-(2,4-dimethyl-N-methylsulfonylanilino)-N-(3-methylbutyl)propanamide
CID 113142057

Frequently Asked Questions

What is the IUPAC name of N-(3-methylbutyl)-4-(3-methyl-N-methylsulfonylanilino)butanamide?
The IUPAC name of N-(3-methylbutyl)-4-(3-methyl-N-methylsulfonylanilino)butanamide (CID 9172781) is N-(3-methylbutyl)-4-(3-methyl-N-methylsulfonylanilino)butanamide.
What is the SMILES notation for N-(3-methylbutyl)-4-(3-methyl-N-methylsulfonylanilino)butanamide?
The canonical SMILES for N-(3-methylbutyl)-4-(3-methyl-N-methylsulfonylanilino)butanamide is Cc1cccc(N(CCCC(=O)NCCC(C)C)S(C)(=O)=O)c1.
What is the InChIKey of N-(3-methylbutyl)-4-(3-methyl-N-methylsulfonylanilino)butanamide?
The InChIKey is MKOSDTMLDGDDKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O3S/c1-14(2)10-11-18-17(20)9-6-12-19(23(4,21)22)16-8-5-7-15(3)13-16/h5,7-8,13-14H,6,9-12H2,1-4H3,(H,18,20).
What are the key properties of N-(3-methylbutyl)-4-(3-methyl-N-methylsulfonylanilino)butanamide?
N-(3-methylbutyl)-4-(3-methyl-N-methylsulfonylanilino)butanamide has a molecular weight of 340.49 g/mol, XLogP of 2.70, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbutyl)-4-(3-methyl-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 9172781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).