N-[1-(azepan-1-yl)-1-oxopropan-2-yl]-N-(3,4-dimethylphenyl)methanesulfonamide

C18H28N2O3S — CID 2975386

IUPACN-[1-(azepan-1-yl)-1-oxopropan-2-yl]-N-(3,4-dimethylphenyl)methanesulfonamide
SMILESCc1ccc(N(C(C)C(=O)N2CCCCCC2)S(C)(=O)=O)cc1C
InChIInChI=1S/C18H28N2O3S/c1-14-9-10-17(13-15(14)2)20(24(4,22)23)16(3)18(21)19-11-7-5-6-8-12-19/h9-10,13,16H,5-8,11-12H2,1-4H3
InChIKeyKXEWXPPYEAFEDY-UHFFFAOYSA-N
MW352.50 g/mol
LogP2.86
Rot. Bonds4

About N-[1-(azepan-1-yl)-1-oxopropan-2-yl]-N-(3,4-dimethylphenyl)methanesulfonamide

N-[1-(azepan-1-yl)-1-oxopropan-2-yl]-N-(3,4-dimethylphenyl)methanesulfonamide (PubChem CID 2975386) has the molecular formula C18H28N2O3S and a molecular weight of 352.50 g/mol. Its IUPAC name is N-[1-(azepan-1-yl)-1-oxopropan-2-yl]-N-(3,4-dimethylphenyl)methanesulfonamide.

Molecular Properties

Compound NameN-[1-(azepan-1-yl)-1-oxopropan-2-yl]-N-(3,4-dimethylphenyl)methanesulfonamide
PubChem CID2975386
Molecular FormulaC18H28N2O3S
Molecular Weight352.50 g/mol
Exact Mass352.18
IUPAC NameN-[1-(azepan-1-yl)-1-oxopropan-2-yl]-N-(3,4-dimethylphenyl)methanesulfonamide
SMILESCc1ccc(N(C(C)C(=O)N2CCCCCC2)S(C)(=O)=O)cc1C
InChIInChI=1S/C18H28N2O3S/c1-14-9-10-17(13-15(14)2)20(24(4,22)23)16(3)18(21)19-11-7-5-6-8-12-19/h9-10,13,16H,5-8,11-12H2,1-4H3
InChIKeyKXEWXPPYEAFEDY-UHFFFAOYSA-N
XLogP2.86
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3,4-dimethylphenyl)-N-[(2R)-1-morpholin-4-yl-1-oxopropan-2-yl]methanesulfonamide
CID 961816
N-(3,4-dimethylphenyl)-N-[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]methanesulfonamide
CID 1251029
N-(3,4-dimethoxyphenyl)-N-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]methanesulfonamide
CID 95118793
ethyl 1-[2-(3,4-dimethyl-N-methylsulfonylanilino)propanoyl]piperidine-4-carboxylate
CID 2980911
N-(3,4-dimethoxyphenyl)-N-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]methanesulfonamide
CID 95118554
N-[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl]-N-(4-chlorophenyl)methanesulfonamide
CID 2240774
N-(3,4-dimethylphenyl)-N-[1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]methanesulfonamide
CID 2972905
N-(3-fluorophenyl)-N-[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]methanesulfonamide
CID 95196387
N-[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl]-N-(3-methoxyphenyl)methanesulfonamide
CID 95118493
2-(3,4-dimethyl-N-methylsulfonylanilino)-N,N-dimethylpropanamide
CID 5227443
ethyl (2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)propanoate
CID 124550686
(2R)-N-cyclohexyl-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-methylpropanamide
CID 28632212

Frequently Asked Questions

What is the IUPAC name of N-[1-(azepan-1-yl)-1-oxopropan-2-yl]-N-(3,4-dimethylphenyl)methanesulfonamide?
The IUPAC name of N-[1-(azepan-1-yl)-1-oxopropan-2-yl]-N-(3,4-dimethylphenyl)methanesulfonamide (CID 2975386) is N-[1-(azepan-1-yl)-1-oxopropan-2-yl]-N-(3,4-dimethylphenyl)methanesulfonamide.
What is the SMILES notation for N-[1-(azepan-1-yl)-1-oxopropan-2-yl]-N-(3,4-dimethylphenyl)methanesulfonamide?
The canonical SMILES for N-[1-(azepan-1-yl)-1-oxopropan-2-yl]-N-(3,4-dimethylphenyl)methanesulfonamide is Cc1ccc(N(C(C)C(=O)N2CCCCCC2)S(C)(=O)=O)cc1C.
What is the InChIKey of N-[1-(azepan-1-yl)-1-oxopropan-2-yl]-N-(3,4-dimethylphenyl)methanesulfonamide?
The InChIKey is KXEWXPPYEAFEDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O3S/c1-14-9-10-17(13-15(14)2)20(24(4,22)23)16(3)18(21)19-11-7-5-6-8-12-19/h9-10,13,16H,5-8,11-12H2,1-4H3.
What are the key properties of N-[1-(azepan-1-yl)-1-oxopropan-2-yl]-N-(3,4-dimethylphenyl)methanesulfonamide?
N-[1-(azepan-1-yl)-1-oxopropan-2-yl]-N-(3,4-dimethylphenyl)methanesulfonamide has a molecular weight of 352.50 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(azepan-1-yl)-1-oxopropan-2-yl]-N-(3,4-dimethylphenyl)methanesulfonamide is sourced from PubChem (CID 2975386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).