1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]methanesulfonamide

C25H39N3O3S — CID 55681880

IUPAC1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]methanesulfonamide
SMILESCc1cccc(N2CCN(CCCCNS(=O)(=O)CC34CCC(CC3=O)C4(C)C)CC2)c1
InChIInChI=1S/C25H39N3O3S/c1-20-7-6-8-22(17-20)28-15-13-27(14-16-28)12-5-4-11-26-32(30,31)19-25-10-9-21(18-23(25)29)24(25,2)3/h6-8,17,21,26H,4-5,9-16,18-19H2,1-3H3
InChIKeyYINOCEJVJFEETM-UHFFFAOYSA-N
MW461.67 g/mol
LogP3.21
Rot. Bonds9

About 1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]methanesulfonamide

1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]methanesulfonamide (PubChem CID 55681880) has the molecular formula C25H39N3O3S and a molecular weight of 461.67 g/mol. Its IUPAC name is 1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]methanesulfonamide.

Molecular Properties

Compound Name1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]methanesulfonamide
PubChem CID55681880
Molecular FormulaC25H39N3O3S
Molecular Weight461.67 g/mol
Exact Mass461.27
IUPAC Name1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]methanesulfonamide
SMILESCc1cccc(N2CCN(CCCCNS(=O)(=O)CC34CCC(CC3=O)C4(C)C)CC2)c1
InChIInChI=1S/C25H39N3O3S/c1-20-7-6-8-22(17-20)28-15-13-27(14-16-28)12-5-4-11-26-32(30,31)19-25-10-9-21(18-23(25)29)24(25,2)3/h6-8,17,21,26H,4-5,9-16,18-19H2,1-3H3
InChIKeyYINOCEJVJFEETM-UHFFFAOYSA-N
XLogP3.21
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.67
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]propane-1-sulfonamide
CID 60580865
2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-N-(3-methylphenyl)acetamide
CID 5240483
3-[[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]propyl-dimethylazanium chloride
CID 135389995
(1S,4R)-7,7-dimethyl-1-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one
CID 1276140
N-(2-chloro-4-methylphenyl)-3-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]propanamide
CID 86884402
4-methoxy-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]benzenesulfonamide
CID 34266899
N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]cyclobutanecarboxamide
CID 38440971
1-ethylsulfonyl-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]piperidine-4-carboxamide
CID 55671400
4-[4-(3-methylphenyl)piperazin-1-yl]-N-propan-2-ylbutan-1-amine
CID 60851356
3-fluoro-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]benzenesulfonamide
CID 34266845
(1S)-2,2-dichloro-1-methyl-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]cyclopropane-1-carboxamide
CID 38440773
N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]pyridine-3-sulfonamide
CID 55819973

Frequently Asked Questions

What is the IUPAC name of 1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]methanesulfonamide?
The IUPAC name of 1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]methanesulfonamide (CID 55681880) is 1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]methanesulfonamide.
What is the SMILES notation for 1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]methanesulfonamide?
The canonical SMILES for 1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]methanesulfonamide is Cc1cccc(N2CCN(CCCCNS(=O)(=O)CC34CCC(CC3=O)C4(C)C)CC2)c1.
What is the InChIKey of 1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]methanesulfonamide?
The InChIKey is YINOCEJVJFEETM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N3O3S/c1-20-7-6-8-22(17-20)28-15-13-27(14-16-28)12-5-4-11-26-32(30,31)19-25-10-9-21(18-23(25)29)24(25,2)3/h6-8,17,21,26H,4-5,9-16,18-19H2,1-3H3.
What are the key properties of 1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]methanesulfonamide?
1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]methanesulfonamide has a molecular weight of 461.67 g/mol, XLogP of 3.21, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]methanesulfonamide is sourced from PubChem (CID 55681880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).