N-[4-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]phenyl]methanesulfonamide

C16H24N2O2S — CID 103276401

IUPACN-[4-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]phenyl]methanesulfonamide
SMILESCC1=CC(C)CC(CNc2ccc(NS(C)(=O)=O)cc2)C1
InChIInChI=1S/C16H24N2O2S/c1-12-8-13(2)10-14(9-12)11-17-15-4-6-16(7-5-15)18-21(3,19)20/h4-8,12,14,17-18H,9-11H2,1-3H3
InChIKeyQHFDTOBBRXGEKZ-UHFFFAOYSA-N
MW308.45 g/mol
LogP3.46
Rot. Bonds5

About N-[4-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]phenyl]methanesulfonamide

N-[4-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]phenyl]methanesulfonamide (PubChem CID 103276401) has the molecular formula C16H24N2O2S and a molecular weight of 308.45 g/mol. Its IUPAC name is N-[4-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]phenyl]methanesulfonamide
PubChem CID103276401
Molecular FormulaC16H24N2O2S
Molecular Weight308.45 g/mol
Exact Mass308.16
IUPAC NameN-[4-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]phenyl]methanesulfonamide
SMILESCC1=CC(C)CC(CNc2ccc(NS(C)(=O)=O)cc2)C1
InChIInChI=1S/C16H24N2O2S/c1-12-8-13(2)10-14(9-12)11-17-15-4-6-16(7-5-15)18-21(3,19)20/h4-8,12,14,17-18H,9-11H2,1-3H3
InChIKeyQHFDTOBBRXGEKZ-UHFFFAOYSA-N
XLogP3.46
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]phenyl]methanesulfonamide (CID 103276401) is N-[4-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]phenyl]methanesulfonamide is CC1=CC(C)CC(CNc2ccc(NS(C)(=O)=O)cc2)C1.
What is the InChIKey of N-[4-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]phenyl]methanesulfonamide?
The InChIKey is QHFDTOBBRXGEKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2S/c1-12-8-13(2)10-14(9-12)11-17-15-4-6-16(7-5-15)18-21(3,19)20/h4-8,12,14,17-18H,9-11H2,1-3H3.
What are the key properties of N-[4-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]phenyl]methanesulfonamide?
N-[4-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]phenyl]methanesulfonamide has a molecular weight of 308.45 g/mol, XLogP of 3.46, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]phenyl]methanesulfonamide is sourced from PubChem (CID 103276401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).