5-(dimethylamino)-N-[[3-[2-(2,5-dimethylphenoxy)ethoxy]-4-methylphenyl]methyl]naphthalene-1-sulfonamide

C30H34N2O4S — CID 58596783

IUPAC5-(dimethylamino)-N-[[3-[2-(2,5-dimethylphenoxy)ethoxy]-4-methylphenyl]methyl]naphthalene-1-sulfonamide
SMILESCc1ccc(C)c(OCCOc2cc(CNS(=O)(=O)c3cccc4c(N(C)C)cccc34)ccc2C)c1
InChIInChI=1S/C30H34N2O4S/c1-21-12-13-22(2)28(18-21)35-16-17-36-29-19-24(15-14-23(29)3)20-31-37(33,34)30-11-7-8-25-26(30)9-6-10-27(25)32(4)5/h6-15,18-19,31H,16-17,20H2,1-5H3
InChIKeyJYXXRLQORUFEJH-UHFFFAOYSA-N
MW518.68 g/mol
LogP5.77
Rot. Bonds10

About 5-(dimethylamino)-N-[[3-[2-(2,5-dimethylphenoxy)ethoxy]-4-methylphenyl]methyl]naphthalene-1-sulfonamide

5-(dimethylamino)-N-[[3-[2-(2,5-dimethylphenoxy)ethoxy]-4-methylphenyl]methyl]naphthalene-1-sulfonamide (PubChem CID 58596783) has the molecular formula C30H34N2O4S and a molecular weight of 518.68 g/mol. Its IUPAC name is 5-(dimethylamino)-N-[[3-[2-(2,5-dimethylphenoxy)ethoxy]-4-methylphenyl]methyl]naphthalene-1-sulfonamide.

Molecular Properties

Compound Name5-(dimethylamino)-N-[[3-[2-(2,5-dimethylphenoxy)ethoxy]-4-methylphenyl]methyl]naphthalene-1-sulfonamide
PubChem CID58596783
Molecular FormulaC30H34N2O4S
Molecular Weight518.68 g/mol
Exact Mass518.22
IUPAC Name5-(dimethylamino)-N-[[3-[2-(2,5-dimethylphenoxy)ethoxy]-4-methylphenyl]methyl]naphthalene-1-sulfonamide
SMILESCc1ccc(C)c(OCCOc2cc(CNS(=O)(=O)c3cccc4c(N(C)C)cccc34)ccc2C)c1
InChIInChI=1S/C30H34N2O4S/c1-21-12-13-22(2)28(18-21)35-16-17-36-29-19-24(15-14-23(29)3)20-31-37(33,34)30-11-7-8-25-26(30)9-6-10-27(25)32(4)5/h6-15,18-19,31H,16-17,20H2,1-5H3
InChIKeyJYXXRLQORUFEJH-UHFFFAOYSA-N
XLogP5.77
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.68
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(dimethylamino)-N-[[3-[2-(2,5-dimethylphenoxy)ethoxy]-4-methylphenyl]methyl]naphthalene-1-sulfonamide?
The IUPAC name of 5-(dimethylamino)-N-[[3-[2-(2,5-dimethylphenoxy)ethoxy]-4-methylphenyl]methyl]naphthalene-1-sulfonamide (CID 58596783) is 5-(dimethylamino)-N-[[3-[2-(2,5-dimethylphenoxy)ethoxy]-4-methylphenyl]methyl]naphthalene-1-sulfonamide.
What is the SMILES notation for 5-(dimethylamino)-N-[[3-[2-(2,5-dimethylphenoxy)ethoxy]-4-methylphenyl]methyl]naphthalene-1-sulfonamide?
The canonical SMILES for 5-(dimethylamino)-N-[[3-[2-(2,5-dimethylphenoxy)ethoxy]-4-methylphenyl]methyl]naphthalene-1-sulfonamide is Cc1ccc(C)c(OCCOc2cc(CNS(=O)(=O)c3cccc4c(N(C)C)cccc34)ccc2C)c1.
What is the InChIKey of 5-(dimethylamino)-N-[[3-[2-(2,5-dimethylphenoxy)ethoxy]-4-methylphenyl]methyl]naphthalene-1-sulfonamide?
The InChIKey is JYXXRLQORUFEJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N2O4S/c1-21-12-13-22(2)28(18-21)35-16-17-36-29-19-24(15-14-23(29)3)20-31-37(33,34)30-11-7-8-25-26(30)9-6-10-27(25)32(4)5/h6-15,18-19,31H,16-17,20H2,1-5H3.
What are the key properties of 5-(dimethylamino)-N-[[3-[2-(2,5-dimethylphenoxy)ethoxy]-4-methylphenyl]methyl]naphthalene-1-sulfonamide?
5-(dimethylamino)-N-[[3-[2-(2,5-dimethylphenoxy)ethoxy]-4-methylphenyl]methyl]naphthalene-1-sulfonamide has a molecular weight of 518.68 g/mol, XLogP of 5.77, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dimethylamino)-N-[[3-[2-(2,5-dimethylphenoxy)ethoxy]-4-methylphenyl]methyl]naphthalene-1-sulfonamide is sourced from PubChem (CID 58596783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).