4-methyl-N-[(E)-8-[[(1R)-1-naphthalen-1-ylethyl]amino]oct-6-en-4-ynyl]benzenesulfonamide

C27H30N2O2S — CID 59562872

IUPAC4-methyl-N-[(E)-8-[[(1R)-1-naphthalen-1-ylethyl]amino]oct-6-en-4-ynyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCCC#C/C=C/CN[C@H](C)c2cccc3ccccc23)cc1
InChIInChI=1S/C27H30N2O2S/c1-22-16-18-25(19-17-22)32(30,31)29-21-10-6-4-3-5-9-20-28-23(2)26-15-11-13-24-12-7-8-14-27(24)26/h5,7-9,11-19,23,28-29H,6,10,20-21H2,1-2H3/b9-5+/t23-/m1/s1
InChIKeyFFCBSPNQJTYDSR-DXSBJVNVSA-N
MW446.62 g/mol
LogP5.12
Rot. Bonds9

About 4-methyl-N-[(E)-8-[[(1R)-1-naphthalen-1-ylethyl]amino]oct-6-en-4-ynyl]benzenesulfonamide

4-methyl-N-[(E)-8-[[(1R)-1-naphthalen-1-ylethyl]amino]oct-6-en-4-ynyl]benzenesulfonamide (PubChem CID 59562872) has the molecular formula C27H30N2O2S and a molecular weight of 446.62 g/mol. Its IUPAC name is 4-methyl-N-[(E)-8-[[(1R)-1-naphthalen-1-ylethyl]amino]oct-6-en-4-ynyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[(E)-8-[[(1R)-1-naphthalen-1-ylethyl]amino]oct-6-en-4-ynyl]benzenesulfonamide
PubChem CID59562872
Molecular FormulaC27H30N2O2S
Molecular Weight446.62 g/mol
Exact Mass446.20
IUPAC Name4-methyl-N-[(E)-8-[[(1R)-1-naphthalen-1-ylethyl]amino]oct-6-en-4-ynyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCCC#C/C=C/CN[C@H](C)c2cccc3ccccc23)cc1
InChIInChI=1S/C27H30N2O2S/c1-22-16-18-25(19-17-22)32(30,31)29-21-10-6-4-3-5-9-20-28-23(2)26-15-11-13-24-12-7-8-14-27(24)26/h5,7-9,11-19,23,28-29H,6,10,20-21H2,1-2H3/b9-5+/t23-/m1/s1
InChIKeyFFCBSPNQJTYDSR-DXSBJVNVSA-N
XLogP5.12
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.62
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-methyl-N-[(E)-8-[[(1R)-1-naphthalen-1-ylethyl]amino]oct-6-en-4-ynyl]benzenesulfonamide with MolForge

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Related Compounds

(E)-N-[(1R)-1-naphthalen-1-ylethyl]oct-2-en-4-yne-1,8-diamine
CID 89294620
7-[[(1R)-1-naphthalen-1-ylethyl]amino]hept-5-en-3-yn-1-ol
CID 91065022
2-[(E)-7-[[(1R)-1-naphthalen-1-ylethyl]amino]hept-5-en-3-ynyl]isoindole-1,3-dione
CID 59562972
(E)-N-[(1R)-1-naphthalen-1-ylethyl]-6-trimethylsilylhex-2-en-4-yn-1-amine
CID 25005662
N-[(1R)-1-naphthalen-1-ylethyl]-5-phenylpent-2-en-4-yn-1-amine
CID 91425181
(E)-N'-ethylsulfanyl-N-(1-naphthalen-1-ylethyl)hex-2-en-4-yne-1,6-diamine
CID 143626003
(E)-N-[(1R)-1-naphthalen-1-ylethyl]-N',N'-dipropylhex-2-en-4-yne-1,6-diamine
CID 59562927
(E)-5-(4-bromophenyl)-N-(1-naphthalen-1-ylethyl)pent-2-en-4-yn-1-amine
CID 25006403
(E)-5-(2-fluorophenyl)-N-[(1R)-1-naphthalen-1-ylethyl]pent-2-en-4-yn-1-amine
CID 25006024
3-hydroxy-2-[(4-methylphenyl)sulfonylamino]-N-(1-naphthalen-1-ylethyl)butanamide
CID 112771331
N-[2-(1-naphthalen-1-ylethylamino)ethyl]methanesulfonamide
CID 43208119
4-methyl-N-[6-[(4-methylphenyl)sulfonylamino]hex-3-ynyl]benzenesulfonamide
CID 100943896

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(E)-8-[[(1R)-1-naphthalen-1-ylethyl]amino]oct-6-en-4-ynyl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[(E)-8-[[(1R)-1-naphthalen-1-ylethyl]amino]oct-6-en-4-ynyl]benzenesulfonamide (CID 59562872) is 4-methyl-N-[(E)-8-[[(1R)-1-naphthalen-1-ylethyl]amino]oct-6-en-4-ynyl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[(E)-8-[[(1R)-1-naphthalen-1-ylethyl]amino]oct-6-en-4-ynyl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[(E)-8-[[(1R)-1-naphthalen-1-ylethyl]amino]oct-6-en-4-ynyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)NCCCC#C/C=C/CN[C@H](C)c2cccc3ccccc23)cc1.
What is the InChIKey of 4-methyl-N-[(E)-8-[[(1R)-1-naphthalen-1-ylethyl]amino]oct-6-en-4-ynyl]benzenesulfonamide?
The InChIKey is FFCBSPNQJTYDSR-DXSBJVNVSA-N. The full InChI is InChI=1S/C27H30N2O2S/c1-22-16-18-25(19-17-22)32(30,31)29-21-10-6-4-3-5-9-20-28-23(2)26-15-11-13-24-12-7-8-14-27(24)26/h5,7-9,11-19,23,28-29H,6,10,20-21H2,1-2H3/b9-5+/t23-/m1/s1.
What are the key properties of 4-methyl-N-[(E)-8-[[(1R)-1-naphthalen-1-ylethyl]amino]oct-6-en-4-ynyl]benzenesulfonamide?
4-methyl-N-[(E)-8-[[(1R)-1-naphthalen-1-ylethyl]amino]oct-6-en-4-ynyl]benzenesulfonamide has a molecular weight of 446.62 g/mol, XLogP of 5.12, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(E)-8-[[(1R)-1-naphthalen-1-ylethyl]amino]oct-6-en-4-ynyl]benzenesulfonamide is sourced from PubChem (CID 59562872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).