N-[3-[2-[6-(2-aminoethyl)-2,3-dihydroxyphenyl]ethyl]phenyl]methanesulfonamide

C17H22N2O4S — CID 23043910

IUPACN-[3-[2-[6-(2-aminoethyl)-2,3-dihydroxyphenyl]ethyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(CCc2c(CCN)ccc(O)c2O)c1
InChIInChI=1S/C17H22N2O4S/c1-24(22,23)19-14-4-2-3-12(11-14)5-7-15-13(9-10-18)6-8-16(20)17(15)21/h2-4,6,8,11,19-21H,5,7,9-10,18H2,1H3
InChIKeyFMSPRKLERFETQP-UHFFFAOYSA-N
MW350.44 g/mol
LogP1.76
Rot. Bonds7

About N-[3-[2-[6-(2-aminoethyl)-2,3-dihydroxyphenyl]ethyl]phenyl]methanesulfonamide

N-[3-[2-[6-(2-aminoethyl)-2,3-dihydroxyphenyl]ethyl]phenyl]methanesulfonamide (PubChem CID 23043910) has the molecular formula C17H22N2O4S and a molecular weight of 350.44 g/mol. Its IUPAC name is N-[3-[2-[6-(2-aminoethyl)-2,3-dihydroxyphenyl]ethyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[2-[6-(2-aminoethyl)-2,3-dihydroxyphenyl]ethyl]phenyl]methanesulfonamide
PubChem CID23043910
Molecular FormulaC17H22N2O4S
Molecular Weight350.44 g/mol
Exact Mass350.13
IUPAC NameN-[3-[2-[6-(2-aminoethyl)-2,3-dihydroxyphenyl]ethyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(CCc2c(CCN)ccc(O)c2O)c1
InChIInChI=1S/C17H22N2O4S/c1-24(22,23)19-14-4-2-3-12(11-14)5-7-15-13(9-10-18)6-8-16(20)17(15)21/h2-4,6,8,11,19-21H,5,7,9-10,18H2,1H3
InChIKeyFMSPRKLERFETQP-UHFFFAOYSA-N
XLogP1.76
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 51.76
H-Bond Donors ≤ 54
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-[3-[2-[6-(2-aminoethyl)-2,3-dihydroxyphenyl]ethyl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[2-[6-(2-aminoethyl)-2,3-dihydroxyphenyl]ethyl]phenyl]methanesulfonamide (CID 23043910) is N-[3-[2-[6-(2-aminoethyl)-2,3-dihydroxyphenyl]ethyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[2-[6-(2-aminoethyl)-2,3-dihydroxyphenyl]ethyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[2-[6-(2-aminoethyl)-2,3-dihydroxyphenyl]ethyl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1cccc(CCc2c(CCN)ccc(O)c2O)c1.
What is the InChIKey of N-[3-[2-[6-(2-aminoethyl)-2,3-dihydroxyphenyl]ethyl]phenyl]methanesulfonamide?
The InChIKey is FMSPRKLERFETQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4S/c1-24(22,23)19-14-4-2-3-12(11-14)5-7-15-13(9-10-18)6-8-16(20)17(15)21/h2-4,6,8,11,19-21H,5,7,9-10,18H2,1H3.
What are the key properties of N-[3-[2-[6-(2-aminoethyl)-2,3-dihydroxyphenyl]ethyl]phenyl]methanesulfonamide?
N-[3-[2-[6-(2-aminoethyl)-2,3-dihydroxyphenyl]ethyl]phenyl]methanesulfonamide has a molecular weight of 350.44 g/mol, XLogP of 1.76, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[6-(2-aminoethyl)-2,3-dihydroxyphenyl]ethyl]phenyl]methanesulfonamide is sourced from PubChem (CID 23043910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).