N-[2-(3,4-dihydroxyphenyl)ethyl]-5-(dimethylamino)naphthalene-1-sulfonamide

C20H22N2O4S — CID 14513308

IUPACN-[2-(3,4-dihydroxyphenyl)ethyl]-5-(dimethylamino)naphthalene-1-sulfonamide
SMILESCN(C)c1cccc2c(S(=O)(=O)NCCc3ccc(O)c(O)c3)cccc12
InChIInChI=1S/C20H22N2O4S/c1-22(2)17-7-3-6-16-15(17)5-4-8-20(16)27(25,26)21-12-11-14-9-10-18(23)19(24)13-14/h3-10,13,21,23-24H,11-12H2,1-2H3
InChIKeyUDRSYOAEJAGCTQ-UHFFFAOYSA-N
MW386.47 g/mol
LogP2.84
Rot. Bonds6

About N-[2-(3,4-dihydroxyphenyl)ethyl]-5-(dimethylamino)naphthalene-1-sulfonamide

N-[2-(3,4-dihydroxyphenyl)ethyl]-5-(dimethylamino)naphthalene-1-sulfonamide (PubChem CID 14513308) has the molecular formula C20H22N2O4S and a molecular weight of 386.47 g/mol. Its IUPAC name is N-[2-(3,4-dihydroxyphenyl)ethyl]-5-(dimethylamino)naphthalene-1-sulfonamide.

Molecular Properties

Compound NameN-[2-(3,4-dihydroxyphenyl)ethyl]-5-(dimethylamino)naphthalene-1-sulfonamide
PubChem CID14513308
Molecular FormulaC20H22N2O4S
Molecular Weight386.47 g/mol
Exact Mass386.13
IUPAC NameN-[2-(3,4-dihydroxyphenyl)ethyl]-5-(dimethylamino)naphthalene-1-sulfonamide
SMILESCN(C)c1cccc2c(S(=O)(=O)NCCc3ccc(O)c(O)c3)cccc12
InChIInChI=1S/C20H22N2O4S/c1-22(2)17-7-3-6-16-15(17)5-4-8-20(16)27(25,26)21-12-11-14-9-10-18(23)19(24)13-14/h3-10,13,21,23-24H,11-12H2,1-2H3
InChIKeyUDRSYOAEJAGCTQ-UHFFFAOYSA-N
XLogP2.84
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dihydroxyphenyl)ethyl]-5-(dimethylamino)naphthalene-1-sulfonamide?
The IUPAC name of N-[2-(3,4-dihydroxyphenyl)ethyl]-5-(dimethylamino)naphthalene-1-sulfonamide (CID 14513308) is N-[2-(3,4-dihydroxyphenyl)ethyl]-5-(dimethylamino)naphthalene-1-sulfonamide.
What is the SMILES notation for N-[2-(3,4-dihydroxyphenyl)ethyl]-5-(dimethylamino)naphthalene-1-sulfonamide?
The canonical SMILES for N-[2-(3,4-dihydroxyphenyl)ethyl]-5-(dimethylamino)naphthalene-1-sulfonamide is CN(C)c1cccc2c(S(=O)(=O)NCCc3ccc(O)c(O)c3)cccc12.
What is the InChIKey of N-[2-(3,4-dihydroxyphenyl)ethyl]-5-(dimethylamino)naphthalene-1-sulfonamide?
The InChIKey is UDRSYOAEJAGCTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4S/c1-22(2)17-7-3-6-16-15(17)5-4-8-20(16)27(25,26)21-12-11-14-9-10-18(23)19(24)13-14/h3-10,13,21,23-24H,11-12H2,1-2H3.
What are the key properties of N-[2-(3,4-dihydroxyphenyl)ethyl]-5-(dimethylamino)naphthalene-1-sulfonamide?
N-[2-(3,4-dihydroxyphenyl)ethyl]-5-(dimethylamino)naphthalene-1-sulfonamide has a molecular weight of 386.47 g/mol, XLogP of 2.84, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dihydroxyphenyl)ethyl]-5-(dimethylamino)naphthalene-1-sulfonamide is sourced from PubChem (CID 14513308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).