N-[[4-[[[2-(hydroxymethyl)-3-(4-methylphenyl)propyl]amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide

C29H38N2O3S — CID 21336506

IUPACN-[[4-[[[2-(hydroxymethyl)-3-(4-methylphenyl)propyl]amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide
SMILESCc1ccc(CC(CO)CNCC2CCC(CNS(=O)(=O)c3cccc4ccccc34)CC2)cc1
InChIInChI=1S/C29H38N2O3S/c1-22-9-11-23(12-10-22)17-26(21-32)19-30-18-24-13-15-25(16-14-24)20-31-35(33,34)29-8-4-6-27-5-2-3-7-28(27)29/h2-12,24-26,30-32H,13-21H2,1H3
InChIKeyOCHFHVRPSXRCOW-UHFFFAOYSA-N
MW494.70 g/mol
LogP4.67
Rot. Bonds11

About N-[[4-[[[2-(hydroxymethyl)-3-(4-methylphenyl)propyl]amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide

N-[[4-[[[2-(hydroxymethyl)-3-(4-methylphenyl)propyl]amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide (PubChem CID 21336506) has the molecular formula C29H38N2O3S and a molecular weight of 494.70 g/mol. Its IUPAC name is N-[[4-[[[2-(hydroxymethyl)-3-(4-methylphenyl)propyl]amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide.

Molecular Properties

Compound NameN-[[4-[[[2-(hydroxymethyl)-3-(4-methylphenyl)propyl]amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide
PubChem CID21336506
Molecular FormulaC29H38N2O3S
Molecular Weight494.70 g/mol
Exact Mass494.26
IUPAC NameN-[[4-[[[2-(hydroxymethyl)-3-(4-methylphenyl)propyl]amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide
SMILESCc1ccc(CC(CO)CNCC2CCC(CNS(=O)(=O)c3cccc4ccccc34)CC2)cc1
InChIInChI=1S/C29H38N2O3S/c1-22-9-11-23(12-10-22)17-26(21-32)19-30-18-24-13-15-25(16-14-24)20-31-35(33,34)29-8-4-6-27-5-2-3-7-28(27)29/h2-12,24-26,30-32H,13-21H2,1H3
InChIKeyOCHFHVRPSXRCOW-UHFFFAOYSA-N
XLogP4.67
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.70
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[[[2-(hydroxymethyl)-3-(4-methylphenyl)propyl]amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide?
The IUPAC name of N-[[4-[[[2-(hydroxymethyl)-3-(4-methylphenyl)propyl]amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide (CID 21336506) is N-[[4-[[[2-(hydroxymethyl)-3-(4-methylphenyl)propyl]amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide.
What is the SMILES notation for N-[[4-[[[2-(hydroxymethyl)-3-(4-methylphenyl)propyl]amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide?
The canonical SMILES for N-[[4-[[[2-(hydroxymethyl)-3-(4-methylphenyl)propyl]amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide is Cc1ccc(CC(CO)CNCC2CCC(CNS(=O)(=O)c3cccc4ccccc34)CC2)cc1.
What is the InChIKey of N-[[4-[[[2-(hydroxymethyl)-3-(4-methylphenyl)propyl]amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide?
The InChIKey is OCHFHVRPSXRCOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N2O3S/c1-22-9-11-23(12-10-22)17-26(21-32)19-30-18-24-13-15-25(16-14-24)20-31-35(33,34)29-8-4-6-27-5-2-3-7-28(27)29/h2-12,24-26,30-32H,13-21H2,1H3.
What are the key properties of N-[[4-[[[2-(hydroxymethyl)-3-(4-methylphenyl)propyl]amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide?
N-[[4-[[[2-(hydroxymethyl)-3-(4-methylphenyl)propyl]amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide has a molecular weight of 494.70 g/mol, XLogP of 4.67, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[[2-(hydroxymethyl)-3-(4-methylphenyl)propyl]amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide is sourced from PubChem (CID 21336506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).