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

C36H42N2O3S — CID 23283666

IUPACN-[[4-[[(1-benzyl-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]methyl]cyclohexyl]methyl]naphthalene-2-sulfonamide
SMILESCOc1ccc2c(c1)CCC(NCC1CCC(CNS(=O)(=O)c3ccc4ccccc4c3)CC1)C2Cc1ccccc1
InChIInChI=1S/C36H42N2O3S/c1-41-32-17-19-34-31(22-32)16-20-36(35(34)21-26-7-3-2-4-8-26)37-24-27-11-13-28(14-12-27)25-38-42(39,40)33-18-15-29-9-5-6-10-30(29)23-33/h2-10,15,17-19,22-23,27-28,35-38H,11-14,16,20-21,24-25H2,1H3
InChIKeyWUTQPANFUKXCKM-UHFFFAOYSA-N
MW582.81 g/mol
LogP6.86
Rot. Bonds10

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

N-[[4-[[(1-benzyl-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]methyl]cyclohexyl]methyl]naphthalene-2-sulfonamide (PubChem CID 23283666) has the molecular formula C36H42N2O3S and a molecular weight of 582.81 g/mol. Its IUPAC name is N-[[4-[[(1-benzyl-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]methyl]cyclohexyl]methyl]naphthalene-2-sulfonamide.

Molecular Properties

Compound NameN-[[4-[[(1-benzyl-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]methyl]cyclohexyl]methyl]naphthalene-2-sulfonamide
PubChem CID23283666
Molecular FormulaC36H42N2O3S
Molecular Weight582.81 g/mol
Exact Mass582.29
IUPAC NameN-[[4-[[(1-benzyl-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]methyl]cyclohexyl]methyl]naphthalene-2-sulfonamide
SMILESCOc1ccc2c(c1)CCC(NCC1CCC(CNS(=O)(=O)c3ccc4ccccc4c3)CC1)C2Cc1ccccc1
InChIInChI=1S/C36H42N2O3S/c1-41-32-17-19-34-31(22-32)16-20-36(35(34)21-26-7-3-2-4-8-26)37-24-27-11-13-28(14-12-27)25-38-42(39,40)33-18-15-29-9-5-6-10-30(29)23-33/h2-10,15,17-19,22-23,27-28,35-38H,11-14,16,20-21,24-25H2,1H3
InChIKeyWUTQPANFUKXCKM-UHFFFAOYSA-N
XLogP6.86
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.81
LogP ≤ 56.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[[(1-benzyl-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]methyl]cyclohexyl]methyl]naphthalene-2-sulfonamide?
The IUPAC name of N-[[4-[[(1-benzyl-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]methyl]cyclohexyl]methyl]naphthalene-2-sulfonamide (CID 23283666) is N-[[4-[[(1-benzyl-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]methyl]cyclohexyl]methyl]naphthalene-2-sulfonamide.
What is the SMILES notation for N-[[4-[[(1-benzyl-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]methyl]cyclohexyl]methyl]naphthalene-2-sulfonamide?
The canonical SMILES for N-[[4-[[(1-benzyl-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]methyl]cyclohexyl]methyl]naphthalene-2-sulfonamide is COc1ccc2c(c1)CCC(NCC1CCC(CNS(=O)(=O)c3ccc4ccccc4c3)CC1)C2Cc1ccccc1.
What is the InChIKey of N-[[4-[[(1-benzyl-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]methyl]cyclohexyl]methyl]naphthalene-2-sulfonamide?
The InChIKey is WUTQPANFUKXCKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42N2O3S/c1-41-32-17-19-34-31(22-32)16-20-36(35(34)21-26-7-3-2-4-8-26)37-24-27-11-13-28(14-12-27)25-38-42(39,40)33-18-15-29-9-5-6-10-30(29)23-33/h2-10,15,17-19,22-23,27-28,35-38H,11-14,16,20-21,24-25H2,1H3.
What are the key properties of N-[[4-[[(1-benzyl-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]methyl]cyclohexyl]methyl]naphthalene-2-sulfonamide?
N-[[4-[[(1-benzyl-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]methyl]cyclohexyl]methyl]naphthalene-2-sulfonamide has a molecular weight of 582.81 g/mol, XLogP of 6.86, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[(1-benzyl-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]methyl]cyclohexyl]methyl]naphthalene-2-sulfonamide is sourced from PubChem (CID 23283666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).