[3-[2-(pyridin-4-ylamino)ethylamino]phenyl] benzenesulfonate

C19H19N3O3S — CID 23206251

IUPAC[3-[2-(pyridin-4-ylamino)ethylamino]phenyl] benzenesulfonate
SMILESO=S(=O)(Oc1cccc(NCCNc2ccncc2)c1)c1ccccc1
InChIInChI=1S/C19H19N3O3S/c23-26(24,19-7-2-1-3-8-19)25-18-6-4-5-17(15-18)22-14-13-21-16-9-11-20-12-10-16/h1-12,15,22H,13-14H2,(H,20,21)
InChIKeyMHIKDCRWNYPTAE-UHFFFAOYSA-N
MW369.45 g/mol
LogP3.37
Rot. Bonds8

About [3-[2-(pyridin-4-ylamino)ethylamino]phenyl] benzenesulfonate

[3-[2-(pyridin-4-ylamino)ethylamino]phenyl] benzenesulfonate (PubChem CID 23206251) has the molecular formula C19H19N3O3S and a molecular weight of 369.45 g/mol. Its IUPAC name is [3-[2-(pyridin-4-ylamino)ethylamino]phenyl] benzenesulfonate.

Molecular Properties

Compound Name[3-[2-(pyridin-4-ylamino)ethylamino]phenyl] benzenesulfonate
PubChem CID23206251
Molecular FormulaC19H19N3O3S
Molecular Weight369.45 g/mol
Exact Mass369.11
IUPAC Name[3-[2-(pyridin-4-ylamino)ethylamino]phenyl] benzenesulfonate
SMILESO=S(=O)(Oc1cccc(NCCNc2ccncc2)c1)c1ccccc1
InChIInChI=1S/C19H19N3O3S/c23-26(24,19-7-2-1-3-8-19)25-18-6-4-5-17(15-18)22-14-13-21-16-9-11-20-12-10-16/h1-12,15,22H,13-14H2,(H,20,21)
InChIKeyMHIKDCRWNYPTAE-UHFFFAOYSA-N
XLogP3.37
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[3-[(2-amino-2-oxo-1-pyridin-4-ylethyl)amino]phenyl] benzenesulfonate
CID 140968033
[3-[(3-phenoxysulfonyloxyphenyl)carbamoylamino]phenyl] benzenesulfonate
CID 172733489
bis[3-(phenylcarbamoylamino)phenyl] benzene-1,3-disulfonate
CID 155235085
[3-[[3-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate
CID 142536597
N'-(3-methoxyphenyl)-N-phenylethane-1,2-diamine
CID 54806261
(3-chlorophenyl) benzenesulfonate
CID 21122232
[3-[[4-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate
CID 142536675
(3-iodophenyl) pyridine-3-sulfonate
CID 60548770
bis[3-[[3-(4-chlorophenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] benzene-1,3-disulfonate
CID 155659632
[3-[[2-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 4-ethylbenzenesulfonate
CID 142536542
[3-[[3-[[3-(4-chlorophenyl)sulfonyloxyphenyl]carbamoylamino]phenyl]carbamoylamino]phenyl] 4-chlorobenzenesulfonate
CID 155661518
[3-[[3-[[3-(3-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl]carbamoylamino]phenyl] 3-methylbenzenesulfonate
CID 155661473

Frequently Asked Questions

What is the IUPAC name of [3-[2-(pyridin-4-ylamino)ethylamino]phenyl] benzenesulfonate?
The IUPAC name of [3-[2-(pyridin-4-ylamino)ethylamino]phenyl] benzenesulfonate (CID 23206251) is [3-[2-(pyridin-4-ylamino)ethylamino]phenyl] benzenesulfonate.
What is the SMILES notation for [3-[2-(pyridin-4-ylamino)ethylamino]phenyl] benzenesulfonate?
The canonical SMILES for [3-[2-(pyridin-4-ylamino)ethylamino]phenyl] benzenesulfonate is O=S(=O)(Oc1cccc(NCCNc2ccncc2)c1)c1ccccc1.
What is the InChIKey of [3-[2-(pyridin-4-ylamino)ethylamino]phenyl] benzenesulfonate?
The InChIKey is MHIKDCRWNYPTAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3S/c23-26(24,19-7-2-1-3-8-19)25-18-6-4-5-17(15-18)22-14-13-21-16-9-11-20-12-10-16/h1-12,15,22H,13-14H2,(H,20,21).
What are the key properties of [3-[2-(pyridin-4-ylamino)ethylamino]phenyl] benzenesulfonate?
[3-[2-(pyridin-4-ylamino)ethylamino]phenyl] benzenesulfonate has a molecular weight of 369.45 g/mol, XLogP of 3.37, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(pyridin-4-ylamino)ethylamino]phenyl] benzenesulfonate is sourced from PubChem (CID 23206251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).