N-[3-(azepan-1-yl)propyl]-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide

C22H37N3O3S — CID 100511214

IUPACN-[3-(azepan-1-yl)propyl]-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide
SMILESCc1cccc(N(CCCC(=O)NCCCN2CCCCCC2)S(C)(=O)=O)c1C
InChIInChI=1S/C22H37N3O3S/c1-19-11-8-12-21(20(19)2)25(29(3,27)28)18-9-13-22(26)23-14-10-17-24-15-6-4-5-7-16-24/h8,11-12H,4-7,9-10,13-18H2,1-3H3,(H,23,26)
InChIKeyZPCBUUJXVYCXKX-UHFFFAOYSA-N
MW423.62 g/mol
LogP3.23
Rot. Bonds10

About N-[3-(azepan-1-yl)propyl]-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide

N-[3-(azepan-1-yl)propyl]-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide (PubChem CID 100511214) has the molecular formula C22H37N3O3S and a molecular weight of 423.62 g/mol. Its IUPAC name is N-[3-(azepan-1-yl)propyl]-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide.

Molecular Properties

Compound NameN-[3-(azepan-1-yl)propyl]-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide
PubChem CID100511214
Molecular FormulaC22H37N3O3S
Molecular Weight423.62 g/mol
Exact Mass423.26
IUPAC NameN-[3-(azepan-1-yl)propyl]-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide
SMILESCc1cccc(N(CCCC(=O)NCCCN2CCCCCC2)S(C)(=O)=O)c1C
InChIInChI=1S/C22H37N3O3S/c1-19-11-8-12-21(20(19)2)25(29(3,27)28)18-9-13-22(26)23-14-10-17-24-15-6-4-5-7-16-24/h8,11-12H,4-7,9-10,13-18H2,1-3H3,(H,23,26)
InChIKeyZPCBUUJXVYCXKX-UHFFFAOYSA-N
XLogP3.23
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.62
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]butanamide
CID 100710774
N-[3-(dimethylamino)propyl]-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide
CID 100727714
N-(3-cyclopentyloxypropyl)-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide
CID 100710859
N-[2-(2,3-dimethyl-N-methylsulfonylanilino)ethyl]cyclohexanecarboxamide
CID 113069097
4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide
CID 53287737
4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(3,4,5-trimethoxyphenyl)methyl]butanamide
CID 100767592
N-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-N-(2,3-dimethylphenyl)methanesulfonamide
CID 113142578
4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(3-propan-2-yloxyphenyl)methyl]butanamide
CID 53286851
4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(2-ethoxyphenyl)methyl]butanamide
CID 53286646
N-[2-(2,3-dimethyl-N-methylsulfonylanilino)ethyl]-2-(4-fluorophenyl)acetamide
CID 113069117
3-(2,3-dimethyl-N-methylsulfonylanilino)-N-propan-2-ylpropanamide
CID 113142556
4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[[(2R)-oxolan-2-yl]methyl]butanamide
CID 125059758

Frequently Asked Questions

What is the IUPAC name of N-[3-(azepan-1-yl)propyl]-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide?
The IUPAC name of N-[3-(azepan-1-yl)propyl]-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide (CID 100511214) is N-[3-(azepan-1-yl)propyl]-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide.
What is the SMILES notation for N-[3-(azepan-1-yl)propyl]-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide?
The canonical SMILES for N-[3-(azepan-1-yl)propyl]-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide is Cc1cccc(N(CCCC(=O)NCCCN2CCCCCC2)S(C)(=O)=O)c1C.
What is the InChIKey of N-[3-(azepan-1-yl)propyl]-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide?
The InChIKey is ZPCBUUJXVYCXKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N3O3S/c1-19-11-8-12-21(20(19)2)25(29(3,27)28)18-9-13-22(26)23-14-10-17-24-15-6-4-5-7-16-24/h8,11-12H,4-7,9-10,13-18H2,1-3H3,(H,23,26).
What are the key properties of N-[3-(azepan-1-yl)propyl]-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide?
N-[3-(azepan-1-yl)propyl]-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide has a molecular weight of 423.62 g/mol, XLogP of 3.23, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(azepan-1-yl)propyl]-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 100511214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).