N-[[4-[(1,2,3,4-tetrahydronaphthalen-2-ylmethylamino)methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide

C29H36N2O2S — CID 21336511

IUPACN-[[4-[(1,2,3,4-tetrahydronaphthalen-2-ylmethylamino)methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide
SMILESO=S(=O)(NCC1CCC(CNCC2CCc3ccccc3C2)CC1)c1cccc2ccccc12
InChIInChI=1S/C29H36N2O2S/c32-34(33,29-11-5-9-26-7-3-4-10-28(26)29)31-21-23-14-12-22(13-15-23)19-30-20-24-16-17-25-6-1-2-8-27(25)18-24/h1-11,22-24,30-31H,12-21H2
InChIKeyIYJDQLQMYQTJHS-UHFFFAOYSA-N
MW476.69 g/mol
LogP5.32
Rot. Bonds8

About N-[[4-[(1,2,3,4-tetrahydronaphthalen-2-ylmethylamino)methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide

N-[[4-[(1,2,3,4-tetrahydronaphthalen-2-ylmethylamino)methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide (PubChem CID 21336511) has the molecular formula C29H36N2O2S and a molecular weight of 476.69 g/mol. Its IUPAC name is N-[[4-[(1,2,3,4-tetrahydronaphthalen-2-ylmethylamino)methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide.

Molecular Properties

Compound NameN-[[4-[(1,2,3,4-tetrahydronaphthalen-2-ylmethylamino)methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide
PubChem CID21336511
Molecular FormulaC29H36N2O2S
Molecular Weight476.69 g/mol
Exact Mass476.25
IUPAC NameN-[[4-[(1,2,3,4-tetrahydronaphthalen-2-ylmethylamino)methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide
SMILESO=S(=O)(NCC1CCC(CNCC2CCc3ccccc3C2)CC1)c1cccc2ccccc12
InChIInChI=1S/C29H36N2O2S/c32-34(33,29-11-5-9-26-7-3-4-10-28(26)29)31-21-23-14-12-22(13-15-23)19-30-20-24-16-17-25-6-1-2-8-27(25)18-24/h1-11,22-24,30-31H,12-21H2
InChIKeyIYJDQLQMYQTJHS-UHFFFAOYSA-N
XLogP5.32
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.69
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[(1,2,3,4-tetrahydronaphthalen-2-ylmethylamino)methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide?
The IUPAC name of N-[[4-[(1,2,3,4-tetrahydronaphthalen-2-ylmethylamino)methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide (CID 21336511) is N-[[4-[(1,2,3,4-tetrahydronaphthalen-2-ylmethylamino)methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide.
What is the SMILES notation for N-[[4-[(1,2,3,4-tetrahydronaphthalen-2-ylmethylamino)methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide?
The canonical SMILES for N-[[4-[(1,2,3,4-tetrahydronaphthalen-2-ylmethylamino)methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide is O=S(=O)(NCC1CCC(CNCC2CCc3ccccc3C2)CC1)c1cccc2ccccc12.
What is the InChIKey of N-[[4-[(1,2,3,4-tetrahydronaphthalen-2-ylmethylamino)methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide?
The InChIKey is IYJDQLQMYQTJHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O2S/c32-34(33,29-11-5-9-26-7-3-4-10-28(26)29)31-21-23-14-12-22(13-15-23)19-30-20-24-16-17-25-6-1-2-8-27(25)18-24/h1-11,22-24,30-31H,12-21H2.
What are the key properties of N-[[4-[(1,2,3,4-tetrahydronaphthalen-2-ylmethylamino)methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide?
N-[[4-[(1,2,3,4-tetrahydronaphthalen-2-ylmethylamino)methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide has a molecular weight of 476.69 g/mol, XLogP of 5.32, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(1,2,3,4-tetrahydronaphthalen-2-ylmethylamino)methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide is sourced from PubChem (CID 21336511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).