N-[[4-[(5-azatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-4-ylideneamino)methyl]cyclohexyl]methyl]naphthalene-2-sulfonamide

About N-[[4-[(5-azatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-4-ylideneamino)methyl]cyclohexyl]methyl]naphthalene-2-sulfonamide

N-[[4-[(5-azatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-4-ylideneamino)methyl]cyclohexyl]methyl]naphthalene-2-sulfonamide (PubChem CID 142026772) has the molecular formula C31H37N3O2S and a molecular weight of 515.72 g/mol. Its IUPAC name is N-[[4-[(5-azatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-4-ylideneamino)methyl]cyclohexyl]methyl]naphthalene-2-sulfonamide.

Molecular Properties

Compound Name	N-[[4-[(5-azatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-4-ylideneamino)methyl]cyclohexyl]methyl]naphthalene-2-sulfonamide
PubChem CID	142026772
Molecular Formula	C31H37N3O2S
Molecular Weight	515.72 g/mol
Exact Mass	515.26
IUPAC Name	N-[[4-[(5-azatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-4-ylideneamino)methyl]cyclohexyl]methyl]naphthalene-2-sulfonamide
SMILES	O=S(=O)(NCC1CCC(C/N=C2\CC3c4ccccc4CCCC3N2)CC1)c1ccc2ccccc2c1
InChI	InChI=1S/C31H37N3O2S/c35-37(36,27-17-16-24-6-1-2-8-26(24)18-27)33-21-23-14-12-22(13-15-23)20-32-31-19-29-28-10-4-3-7-25(28)9-5-11-30(29)34-31/h1-4,6-8,10,16-18,22-23,29-30,33H,5,9,11-15,19-21H2,(H,32,34)
InChIKey	CQAQVWLMDSRUMO-UHFFFAOYSA-N
XLogP	5.80
TPSA	70.56 Å²
H-Bond Donors	2
H-Bond Acceptors	3
Rotatable Bonds	6
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.72
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'imine_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(5-azatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-4-ylideneamino)methyl]cyclohexyl]methyl]naphthalene-2-sulfonamide?

The IUPAC name of N-[[4-[(5-azatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-4-ylideneamino)methyl]cyclohexyl]methyl]naphthalene-2-sulfonamide (CID 142026772) is N-[[4-[(5-azatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-4-ylideneamino)methyl]cyclohexyl]methyl]naphthalene-2-sulfonamide.

What is the SMILES notation for N-[[4-[(5-azatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-4-ylideneamino)methyl]cyclohexyl]methyl]naphthalene-2-sulfonamide?

The canonical SMILES for N-[[4-[(5-azatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-4-ylideneamino)methyl]cyclohexyl]methyl]naphthalene-2-sulfonamide is O=S(=O)(NCC1CCC(C/N=C2\CC3c4ccccc4CCCC3N2)CC1)c1ccc2ccccc2c1.

What is the InChIKey of N-[[4-[(5-azatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-4-ylideneamino)methyl]cyclohexyl]methyl]naphthalene-2-sulfonamide?

The InChIKey is CQAQVWLMDSRUMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O2S/c35-37(36,27-17-16-24-6-1-2-8-26(24)18-27)33-21-23-14-12-22(13-15-23)20-32-31-19-29-28-10-4-3-7-25(28)9-5-11-30(29)34-31/h1-4,6-8,10,16-18,22-23,29-30,33H,5,9,11-15,19-21H2,(H,32,34).

What are the key properties of N-[[4-[(5-azatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-4-ylideneamino)methyl]cyclohexyl]methyl]naphthalene-2-sulfonamide?

N-[[4-[(5-azatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-4-ylideneamino)methyl]cyclohexyl]methyl]naphthalene-2-sulfonamide has a molecular weight of 515.72 g/mol, XLogP of 5.80, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[(5-azatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-4-ylideneamino)methyl]cyclohexyl]methyl]naphthalene-2-sulfonamide is sourced from PubChem (CID 142026772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).