N-[[4-[[[6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]cyclohexyl]methyl]naphthalene-2-sulfonamide

C35H41N3O3S — CID 23283651

About N-[[4-[[[6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]cyclohexyl]methyl]naphthalene-2-sulfonamide

N-[[4-[[[6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]cyclohexyl]methyl]naphthalene-2-sulfonamide (PubChem CID 23283651) has the molecular formula C35H41N3O3S and a molecular weight of 583.80 g/mol. Its IUPAC name is N-[[4-[[[6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]cyclohexyl]methyl]naphthalene-2-sulfonamide.

Molecular Properties

• Compound Name: N-[[4-[[[6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]cyclohexyl]methyl]naphthalene-2-sulfonamide
• PubChem CID: 23283651
• Molecular Formula: C35H41N3O3S
• Molecular Weight: 583.80 g/mol
• Exact Mass: 583.29
• IUPAC Name: N-[[4-[[[6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]cyclohexyl]methyl]naphthalene-2-sulfonamide
• SMILES: COc1ccc2c(c1)CCC(NCC1CCC(CNS(=O)(=O)c3ccc4ccccc4c3)CC1)C2Cc1cccnc1
• InChI: InChI=1S/C35H41N3O3S/c1-41-31-14-16-33-30(20-31)13-17-35(34(33)19-27-5-4-18-36-22-27)37-23-25-8-10-26(11-9-25)24-38-42(39,40)32-15-12-28-6-2-3-7-29(28)21-32/h2-7,12,14-16,18,20-22,25-26,34-35,37-38H,8-11,13,17,19,23-24H2,1H3
• InChIKey: YWFBIWIPVKDFLH-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 80.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.80
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[[4-[[[6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]cyclohexyl]methyl]naphthalene-2-sulfonamide?

The IUPAC name of N-[[4-[[[6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]cyclohexyl]methyl]naphthalene-2-sulfonamide (CID 23283651) is N-[[4-[[[6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]cyclohexyl]methyl]naphthalene-2-sulfonamide.

What is the SMILES notation for N-[[4-[[[6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]cyclohexyl]methyl]naphthalene-2-sulfonamide?

The canonical SMILES for N-[[4-[[[6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]cyclohexyl]methyl]naphthalene-2-sulfonamide is COc1ccc2c(c1)CCC(NCC1CCC(CNS(=O)(=O)c3ccc4ccccc4c3)CC1)C2Cc1cccnc1.

What is the InChIKey of N-[[4-[[[6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]cyclohexyl]methyl]naphthalene-2-sulfonamide?

The InChIKey is YWFBIWIPVKDFLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41N3O3S/c1-41-31-14-16-33-30(20-31)13-17-35(34(33)19-27-5-4-18-36-22-27)37-23-25-8-10-26(11-9-25)24-38-42(39,40)32-15-12-28-6-2-3-7-29(28)21-32/h2-7,12,14-16,18,20-22,25-26,34-35,37-38H,8-11,13,17,19,23-24H2,1H3.

What are the key properties of N-[[4-[[[6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]cyclohexyl]methyl]naphthalene-2-sulfonamide?

N-[[4-[[[6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]cyclohexyl]methyl]naphthalene-2-sulfonamide has a molecular weight of 583.80 g/mol, XLogP of 6.26, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[[[6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]cyclohexyl]methyl]naphthalene-2-sulfonamide is sourced from PubChem (CID 23283651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).