4-[3-[1-(3,4-dihydroxyphenyl)ethylamino]cyclopentyl]-N-(2-hydroxyethyl)benzenesulfonamide

C21H28N2O5S — CID 90960564

IUPAC4-[3-[1-(3,4-dihydroxyphenyl)ethylamino]cyclopentyl]-N-(2-hydroxyethyl)benzenesulfonamide
SMILESCC(NC1CCC(c2ccc(S(=O)(=O)NCCO)cc2)C1)c1ccc(O)c(O)c1
InChIInChI=1S/C21H28N2O5S/c1-14(16-5-9-20(25)21(26)13-16)23-18-6-2-17(12-18)15-3-7-19(8-4-15)29(27,28)22-10-11-24/h3-5,7-9,13-14,17-18,22-26H,2,6,10-12H2,1H3
InChIKeyDHYJERFXJDQNRJ-UHFFFAOYSA-N
MW420.53 g/mol
LogP2.36
Rot. Bonds8

About 4-[3-[1-(3,4-dihydroxyphenyl)ethylamino]cyclopentyl]-N-(2-hydroxyethyl)benzenesulfonamide

4-[3-[1-(3,4-dihydroxyphenyl)ethylamino]cyclopentyl]-N-(2-hydroxyethyl)benzenesulfonamide (PubChem CID 90960564) has the molecular formula C21H28N2O5S and a molecular weight of 420.53 g/mol. Its IUPAC name is 4-[3-[1-(3,4-dihydroxyphenyl)ethylamino]cyclopentyl]-N-(2-hydroxyethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[3-[1-(3,4-dihydroxyphenyl)ethylamino]cyclopentyl]-N-(2-hydroxyethyl)benzenesulfonamide
PubChem CID90960564
Molecular FormulaC21H28N2O5S
Molecular Weight420.53 g/mol
Exact Mass420.17
IUPAC Name4-[3-[1-(3,4-dihydroxyphenyl)ethylamino]cyclopentyl]-N-(2-hydroxyethyl)benzenesulfonamide
SMILESCC(NC1CCC(c2ccc(S(=O)(=O)NCCO)cc2)C1)c1ccc(O)c(O)c1
InChIInChI=1S/C21H28N2O5S/c1-14(16-5-9-20(25)21(26)13-16)23-18-6-2-17(12-18)15-3-7-19(8-4-15)29(27,28)22-10-11-24/h3-5,7-9,13-14,17-18,22-26H,2,6,10-12H2,1H3
InChIKeyDHYJERFXJDQNRJ-UHFFFAOYSA-N
XLogP2.36
TPSA118.89 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.53
LogP ≤ 52.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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 4-[3-[1-(3,4-dihydroxyphenyl)ethylamino]cyclopentyl]-N-(2-hydroxyethyl)benzenesulfonamide?
The IUPAC name of 4-[3-[1-(3,4-dihydroxyphenyl)ethylamino]cyclopentyl]-N-(2-hydroxyethyl)benzenesulfonamide (CID 90960564) is 4-[3-[1-(3,4-dihydroxyphenyl)ethylamino]cyclopentyl]-N-(2-hydroxyethyl)benzenesulfonamide.
What is the SMILES notation for 4-[3-[1-(3,4-dihydroxyphenyl)ethylamino]cyclopentyl]-N-(2-hydroxyethyl)benzenesulfonamide?
The canonical SMILES for 4-[3-[1-(3,4-dihydroxyphenyl)ethylamino]cyclopentyl]-N-(2-hydroxyethyl)benzenesulfonamide is CC(NC1CCC(c2ccc(S(=O)(=O)NCCO)cc2)C1)c1ccc(O)c(O)c1.
What is the InChIKey of 4-[3-[1-(3,4-dihydroxyphenyl)ethylamino]cyclopentyl]-N-(2-hydroxyethyl)benzenesulfonamide?
The InChIKey is DHYJERFXJDQNRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O5S/c1-14(16-5-9-20(25)21(26)13-16)23-18-6-2-17(12-18)15-3-7-19(8-4-15)29(27,28)22-10-11-24/h3-5,7-9,13-14,17-18,22-26H,2,6,10-12H2,1H3.
What are the key properties of 4-[3-[1-(3,4-dihydroxyphenyl)ethylamino]cyclopentyl]-N-(2-hydroxyethyl)benzenesulfonamide?
4-[3-[1-(3,4-dihydroxyphenyl)ethylamino]cyclopentyl]-N-(2-hydroxyethyl)benzenesulfonamide has a molecular weight of 420.53 g/mol, XLogP of 2.36, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[1-(3,4-dihydroxyphenyl)ethylamino]cyclopentyl]-N-(2-hydroxyethyl)benzenesulfonamide is sourced from PubChem (CID 90960564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).