N-[(1S)-1'-(7-tricyclo[4.2.0.01,3]oct-4-enylmethyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]methanesulfonamide

C24H32N2O2S — CID 58815555

IUPACN-[(1S)-1'-(7-tricyclo[4.2.0.01,3]oct-4-enylmethyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]methanesulfonamide
SMILESCS(=O)(=O)N[C@H]1CCC2(CCN(CC3CC45CC4C=CC35)CC2)c2ccccc21
InChIInChI=1S/C24H32N2O2S/c1-29(27,28)25-22-8-9-23(21-5-3-2-4-19(21)22)10-12-26(13-11-23)16-17-14-24-15-18(24)6-7-20(17)24/h2-7,17-18,20,22,25H,8-16H2,1H3/t17?,18?,20?,22-,24?/m0/s1
InChIKeyNMDISFAWKTUWRD-SJOROHCXSA-N
MW412.60 g/mol
LogP3.62
Rot. Bonds4

About N-[(1S)-1'-(7-tricyclo[4.2.0.01,3]oct-4-enylmethyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]methanesulfonamide

N-[(1S)-1'-(7-tricyclo[4.2.0.01,3]oct-4-enylmethyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]methanesulfonamide (PubChem CID 58815555) has the molecular formula C24H32N2O2S and a molecular weight of 412.60 g/mol. Its IUPAC name is N-[(1S)-1'-(7-tricyclo[4.2.0.01,3]oct-4-enylmethyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(1S)-1'-(7-tricyclo[4.2.0.01,3]oct-4-enylmethyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]methanesulfonamide
PubChem CID58815555
Molecular FormulaC24H32N2O2S
Molecular Weight412.60 g/mol
Exact Mass412.22
IUPAC NameN-[(1S)-1'-(7-tricyclo[4.2.0.01,3]oct-4-enylmethyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]methanesulfonamide
SMILESCS(=O)(=O)N[C@H]1CCC2(CCN(CC3CC45CC4C=CC35)CC2)c2ccccc21
InChIInChI=1S/C24H32N2O2S/c1-29(27,28)25-22-8-9-23(21-5-3-2-4-19(21)22)10-12-26(13-11-23)16-17-14-24-15-18(24)6-7-20(17)24/h2-7,17-18,20,22,25H,8-16H2,1H3/t17?,18?,20?,22-,24?/m0/s1
InChIKeyNMDISFAWKTUWRD-SJOROHCXSA-N
XLogP3.62
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.60
LogP ≤ 53.62
H-Bond Donors ≤ 51
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-[(1S)-1'-(7-tricyclo[4.2.0.01,3]oct-4-enylmethyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]methanesulfonamide?
The IUPAC name of N-[(1S)-1'-(7-tricyclo[4.2.0.01,3]oct-4-enylmethyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]methanesulfonamide (CID 58815555) is N-[(1S)-1'-(7-tricyclo[4.2.0.01,3]oct-4-enylmethyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]methanesulfonamide.
What is the SMILES notation for N-[(1S)-1'-(7-tricyclo[4.2.0.01,3]oct-4-enylmethyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]methanesulfonamide?
The canonical SMILES for N-[(1S)-1'-(7-tricyclo[4.2.0.01,3]oct-4-enylmethyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]methanesulfonamide is CS(=O)(=O)N[C@H]1CCC2(CCN(CC3CC45CC4C=CC35)CC2)c2ccccc21.
What is the InChIKey of N-[(1S)-1'-(7-tricyclo[4.2.0.01,3]oct-4-enylmethyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]methanesulfonamide?
The InChIKey is NMDISFAWKTUWRD-SJOROHCXSA-N. The full InChI is InChI=1S/C24H32N2O2S/c1-29(27,28)25-22-8-9-23(21-5-3-2-4-19(21)22)10-12-26(13-11-23)16-17-14-24-15-18(24)6-7-20(17)24/h2-7,17-18,20,22,25H,8-16H2,1H3/t17?,18?,20?,22-,24?/m0/s1.
What are the key properties of N-[(1S)-1'-(7-tricyclo[4.2.0.01,3]oct-4-enylmethyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]methanesulfonamide?
N-[(1S)-1'-(7-tricyclo[4.2.0.01,3]oct-4-enylmethyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]methanesulfonamide has a molecular weight of 412.60 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1'-(7-tricyclo[4.2.0.01,3]oct-4-enylmethyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]methanesulfonamide is sourced from PubChem (CID 58815555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).