N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[[4-(dimethylamino)phenyl]methyl]naphthalene-2-sulfonamide

C29H32N2O4S — CID 42696393

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-N-[[4-(dimethylamino)phenyl]methyl]naphthalene-2-sulfonamide
SMILESCOc1ccc(CCN(Cc2ccc(N(C)C)cc2)S(=O)(=O)c2ccc3ccccc3c2)cc1OC
InChIInChI=1S/C29H32N2O4S/c1-30(2)26-13-9-23(10-14-26)21-31(18-17-22-11-16-28(34-3)29(19-22)35-4)36(32,33)27-15-12-24-7-5-6-8-25(24)20-27/h5-16,19-20H,17-18,21H2,1-4H3
InChIKeyUWDZVRLLQDNXSW-UHFFFAOYSA-N
MW504.65 g/mol
LogP5.36
Rot. Bonds10

About N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[[4-(dimethylamino)phenyl]methyl]naphthalene-2-sulfonamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[[4-(dimethylamino)phenyl]methyl]naphthalene-2-sulfonamide (PubChem CID 42696393) has the molecular formula C29H32N2O4S and a molecular weight of 504.65 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[[4-(dimethylamino)phenyl]methyl]naphthalene-2-sulfonamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-N-[[4-(dimethylamino)phenyl]methyl]naphthalene-2-sulfonamide
PubChem CID42696393
Molecular FormulaC29H32N2O4S
Molecular Weight504.65 g/mol
Exact Mass504.21
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-N-[[4-(dimethylamino)phenyl]methyl]naphthalene-2-sulfonamide
SMILESCOc1ccc(CCN(Cc2ccc(N(C)C)cc2)S(=O)(=O)c2ccc3ccccc3c2)cc1OC
InChIInChI=1S/C29H32N2O4S/c1-30(2)26-13-9-23(10-14-26)21-31(18-17-22-11-16-28(34-3)29(19-22)35-4)36(32,33)27-15-12-24-7-5-6-8-25(24)20-27/h5-16,19-20H,17-18,21H2,1-4H3
InChIKeyUWDZVRLLQDNXSW-UHFFFAOYSA-N
XLogP5.36
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.65
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-methoxyethyl(naphthalen-2-ylsulfonyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 4138680
2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-(4-methoxyphenyl)-N-methylacetamide
CID 100791352
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
CID 42698342
2-[benzenesulfonyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]acetic acid
CID 100592306
2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-methyl-N-phenylacetamide
CID 100791349
N-(3,4-dimethoxyphenyl)-N-prop-2-enylnaphthalene-2-sulfonamide
CID 100532098
N-benzyl-3-[benzyl(naphthalen-2-ylsulfonyl)amino]-N-(2-phenylethyl)propanamide
CID 3930265
N-(3,4-dimethoxyphenyl)-N-[(4-methoxyphenyl)methyl]benzenesulfonamide
CID 24719654
4-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)sulfamoyl]benzoic acid
CID 1428959
N-[(3,4-dimethoxyphenyl)methyl]-N,4-diethylbenzenesulfonamide
CID 8801363
N-[(4-fluorophenyl)methyl]-N-methylnaphthalene-2-sulfonamide
CID 4794072
1-N-cyclohexyl-4-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-N-methyl-4-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide
CID 1168573

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[[4-(dimethylamino)phenyl]methyl]naphthalene-2-sulfonamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[[4-(dimethylamino)phenyl]methyl]naphthalene-2-sulfonamide (CID 42696393) is N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[[4-(dimethylamino)phenyl]methyl]naphthalene-2-sulfonamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[[4-(dimethylamino)phenyl]methyl]naphthalene-2-sulfonamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[[4-(dimethylamino)phenyl]methyl]naphthalene-2-sulfonamide is COc1ccc(CCN(Cc2ccc(N(C)C)cc2)S(=O)(=O)c2ccc3ccccc3c2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[[4-(dimethylamino)phenyl]methyl]naphthalene-2-sulfonamide?
The InChIKey is UWDZVRLLQDNXSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O4S/c1-30(2)26-13-9-23(10-14-26)21-31(18-17-22-11-16-28(34-3)29(19-22)35-4)36(32,33)27-15-12-24-7-5-6-8-25(24)20-27/h5-16,19-20H,17-18,21H2,1-4H3.
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[[4-(dimethylamino)phenyl]methyl]naphthalene-2-sulfonamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[[4-(dimethylamino)phenyl]methyl]naphthalene-2-sulfonamide has a molecular weight of 504.65 g/mol, XLogP of 5.36, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[[4-(dimethylamino)phenyl]methyl]naphthalene-2-sulfonamide is sourced from PubChem (CID 42696393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).