N-(cyclohexen-1-ylmethyl)-4-(N-methylsulfonyl-4-propan-2-yloxyanilino)butanamide

C21H32N2O4S — CID 100501784

IUPACN-(cyclohexen-1-ylmethyl)-4-(N-methylsulfonyl-4-propan-2-yloxyanilino)butanamide
SMILESCC(C)Oc1ccc(N(CCCC(=O)NCC2=CCCCC2)S(C)(=O)=O)cc1
InChIInChI=1S/C21H32N2O4S/c1-17(2)27-20-13-11-19(12-14-20)23(28(3,25)26)15-7-10-21(24)22-16-18-8-5-4-6-9-18/h8,11-14,17H,4-7,9-10,15-16H2,1-3H3,(H,22,24)
InChIKeyVQGPSPPKKWLVOF-UHFFFAOYSA-N
MW408.56 g/mol
LogP3.64
Rot. Bonds10

About N-(cyclohexen-1-ylmethyl)-4-(N-methylsulfonyl-4-propan-2-yloxyanilino)butanamide

N-(cyclohexen-1-ylmethyl)-4-(N-methylsulfonyl-4-propan-2-yloxyanilino)butanamide (PubChem CID 100501784) has the molecular formula C21H32N2O4S and a molecular weight of 408.56 g/mol. Its IUPAC name is N-(cyclohexen-1-ylmethyl)-4-(N-methylsulfonyl-4-propan-2-yloxyanilino)butanamide.

Molecular Properties

Compound NameN-(cyclohexen-1-ylmethyl)-4-(N-methylsulfonyl-4-propan-2-yloxyanilino)butanamide
PubChem CID100501784
Molecular FormulaC21H32N2O4S
Molecular Weight408.56 g/mol
Exact Mass408.21
IUPAC NameN-(cyclohexen-1-ylmethyl)-4-(N-methylsulfonyl-4-propan-2-yloxyanilino)butanamide
SMILESCC(C)Oc1ccc(N(CCCC(=O)NCC2=CCCCC2)S(C)(=O)=O)cc1
InChIInChI=1S/C21H32N2O4S/c1-17(2)27-20-13-11-19(12-14-20)23(28(3,25)26)15-7-10-21(24)22-16-18-8-5-4-6-9-18/h8,11-14,17H,4-7,9-10,15-16H2,1-3H3,(H,22,24)
InChIKeyVQGPSPPKKWLVOF-UHFFFAOYSA-N
XLogP3.64
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.56
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(cyclohexen-1-ylmethyl)-4-(N-methylsulfonyl-4-propan-2-yloxyanilino)butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(4-chloro-N-methylsulfonylanilino)-N-[(4-propan-2-yloxyphenyl)methyl]butanamide
CID 53285359
N-(cyclohexen-1-ylmethyl)-4-(N-methylsulfonyl-2-phenylanilino)butanamide
CID 100501037
3-(N-methylsulfonyl-4-propan-2-yloxyanilino)-N-prop-2-enylpropanamide
CID 113145047
4-(4-methoxy-N-methylsulfonylanilino)-N-[(3-propan-2-yloxyphenyl)methyl]butanamide
CID 53286658
N-(2-methylpropyl)-3-(N-methylsulfonyl-4-propan-2-yloxyanilino)propanamide
CID 113145049
N-(2-ethylhexyl)-4-(N-methylsulfonyl-4-propan-2-yloxyanilino)butanamide
CID 133202046
4-(4-ethoxy-N-methylsulfonylanilino)-N-[(4-ethoxyphenyl)methyl]butanamide
CID 53286770
N-[2-(3-methylphenoxy)ethyl]-4-(N-methylsulfonyl-4-propan-2-yloxyanilino)butanamide
CID 100501876
4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[(4-propan-2-yloxyphenyl)methyl]butanamide
CID 53286743
4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(3-propan-2-yloxyphenyl)methyl]butanamide
CID 53287843
N-(2,4-dimethylpentan-3-yl)-4-(4-methoxy-N-methylsulfonylanilino)butanamide
CID 53286587
N-[2-(N-methylsulfonyl-4-propan-2-yloxyanilino)ethyl]cyclopropanecarboxamide
CID 113070738

Frequently Asked Questions

What is the IUPAC name of N-(cyclohexen-1-ylmethyl)-4-(N-methylsulfonyl-4-propan-2-yloxyanilino)butanamide?
The IUPAC name of N-(cyclohexen-1-ylmethyl)-4-(N-methylsulfonyl-4-propan-2-yloxyanilino)butanamide (CID 100501784) is N-(cyclohexen-1-ylmethyl)-4-(N-methylsulfonyl-4-propan-2-yloxyanilino)butanamide.
What is the SMILES notation for N-(cyclohexen-1-ylmethyl)-4-(N-methylsulfonyl-4-propan-2-yloxyanilino)butanamide?
The canonical SMILES for N-(cyclohexen-1-ylmethyl)-4-(N-methylsulfonyl-4-propan-2-yloxyanilino)butanamide is CC(C)Oc1ccc(N(CCCC(=O)NCC2=CCCCC2)S(C)(=O)=O)cc1.
What is the InChIKey of N-(cyclohexen-1-ylmethyl)-4-(N-methylsulfonyl-4-propan-2-yloxyanilino)butanamide?
The InChIKey is VQGPSPPKKWLVOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O4S/c1-17(2)27-20-13-11-19(12-14-20)23(28(3,25)26)15-7-10-21(24)22-16-18-8-5-4-6-9-18/h8,11-14,17H,4-7,9-10,15-16H2,1-3H3,(H,22,24).
What are the key properties of N-(cyclohexen-1-ylmethyl)-4-(N-methylsulfonyl-4-propan-2-yloxyanilino)butanamide?
N-(cyclohexen-1-ylmethyl)-4-(N-methylsulfonyl-4-propan-2-yloxyanilino)butanamide has a molecular weight of 408.56 g/mol, XLogP of 3.64, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohexen-1-ylmethyl)-4-(N-methylsulfonyl-4-propan-2-yloxyanilino)butanamide is sourced from PubChem (CID 100501784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).