3-[[(1S)-cyclohex-3-en-1-yl]methylamino]-4-methylbenzenesulfonamide

C14H20N2O2S — CID 129365496

IUPAC3-[[(1S)-cyclohex-3-en-1-yl]methylamino]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(N)(=O)=O)cc1NC[C@@H]1CC=CCC1
InChIInChI=1S/C14H20N2O2S/c1-11-7-8-13(19(15,17)18)9-14(11)16-10-12-5-3-2-4-6-12/h2-3,7-9,12,16H,4-6,10H2,1H3,(H2,15,17,18)/t12-/m1/s1
InChIKeyCJMWMCBLFGADJZ-GFCCVEGCSA-N
MW280.39 g/mol
LogP2.41
Rot. Bonds4

About 3-[[(1S)-cyclohex-3-en-1-yl]methylamino]-4-methylbenzenesulfonamide

3-[[(1S)-cyclohex-3-en-1-yl]methylamino]-4-methylbenzenesulfonamide (PubChem CID 129365496) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is 3-[[(1S)-cyclohex-3-en-1-yl]methylamino]-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-[[(1S)-cyclohex-3-en-1-yl]methylamino]-4-methylbenzenesulfonamide
PubChem CID129365496
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC Name3-[[(1S)-cyclohex-3-en-1-yl]methylamino]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(N)(=O)=O)cc1NC[C@@H]1CC=CCC1
InChIInChI=1S/C14H20N2O2S/c1-11-7-8-13(19(15,17)18)9-14(11)16-10-12-5-3-2-4-6-12/h2-3,7-9,12,16H,4-6,10H2,1H3,(H2,15,17,18)/t12-/m1/s1
InChIKeyCJMWMCBLFGADJZ-GFCCVEGCSA-N
XLogP2.41
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 52.41
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 3-[[(1S)-cyclohex-3-en-1-yl]methylamino]-4-methylbenzenesulfonamide?
The IUPAC name of 3-[[(1S)-cyclohex-3-en-1-yl]methylamino]-4-methylbenzenesulfonamide (CID 129365496) is 3-[[(1S)-cyclohex-3-en-1-yl]methylamino]-4-methylbenzenesulfonamide.
What is the SMILES notation for 3-[[(1S)-cyclohex-3-en-1-yl]methylamino]-4-methylbenzenesulfonamide?
The canonical SMILES for 3-[[(1S)-cyclohex-3-en-1-yl]methylamino]-4-methylbenzenesulfonamide is Cc1ccc(S(N)(=O)=O)cc1NC[C@@H]1CC=CCC1.
What is the InChIKey of 3-[[(1S)-cyclohex-3-en-1-yl]methylamino]-4-methylbenzenesulfonamide?
The InChIKey is CJMWMCBLFGADJZ-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H20N2O2S/c1-11-7-8-13(19(15,17)18)9-14(11)16-10-12-5-3-2-4-6-12/h2-3,7-9,12,16H,4-6,10H2,1H3,(H2,15,17,18)/t12-/m1/s1.
What are the key properties of 3-[[(1S)-cyclohex-3-en-1-yl]methylamino]-4-methylbenzenesulfonamide?
3-[[(1S)-cyclohex-3-en-1-yl]methylamino]-4-methylbenzenesulfonamide has a molecular weight of 280.39 g/mol, XLogP of 2.41, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S)-cyclohex-3-en-1-yl]methylamino]-4-methylbenzenesulfonamide is sourced from PubChem (CID 129365496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).