4-Methoxy-benzenesulfonic acid 2-[(pyridine-2-carbonyl)-amino]-phenyl ester

C19H16N2O5S — CID 44291010

IUPAC[2-(pyridine-2-carbonylamino)phenyl] 4-methoxybenzenesulfonate
SMILESCOC1=CC=C(C=C1)S(=O)(=O)OC2=CC=CC=C2NC(=O)C3=CC=CC=N3
InChIInChI=1S/C19H16N2O5S/c1-25-14-9-11-15(12-10-14)27(23,24)26-18-8-3-2-6-16(18)21-19(22)17-7-4-5-13-20-17/h2-13H,1H3,(H,21,22)
InChIKeyNWPNLNZIVKSWOU-UHFFFAOYSA-N
MW384.40 g/mol
LogP3.10
Rot. Bonds6

About 4-Methoxy-benzenesulfonic acid 2-[(pyridine-2-carbonyl)-amino]-phenyl ester

4-Methoxy-benzenesulfonic acid 2-[(pyridine-2-carbonyl)-amino]-phenyl ester (PubChem CID 44291010) has the molecular formula C19H16N2O5S and a molecular weight of 384.40 g/mol. Its IUPAC name is [2-(pyridine-2-carbonylamino)phenyl] 4-methoxybenzenesulfonate.

Molecular Properties

Compound Name4-Methoxy-benzenesulfonic acid 2-[(pyridine-2-carbonyl)-amino]-phenyl ester
PubChem CID44291010
Molecular FormulaC19H16N2O5S
Molecular Weight384.40 g/mol
Exact Mass384.08
IUPAC Name[2-(pyridine-2-carbonylamino)phenyl] 4-methoxybenzenesulfonate
SMILESCOC1=CC=C(C=C1)S(=O)(=O)OC2=CC=CC=C2NC(=O)C3=CC=CC=N3
InChIInChI=1S/C19H16N2O5S/c1-25-14-9-11-15(12-10-14)27(23,24)26-18-8-3-2-6-16(18)21-19(22)17-7-4-5-13-20-17/h2-13H,1H3,(H,21,22)
InChIKeyNWPNLNZIVKSWOU-UHFFFAOYSA-N
XLogP3.10
TPSA103.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity583

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.40
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 45560410
CID 45560410
CID 9592392
CID 9592392
CID 821516
CID 821516
CID 5761053
CID 5761053
CID 1139748
CID 1139748
CID 9977312
CID 9977312
CID 10315346
CID 10315346
CID 141363469
CID 141363469
CID 648074
CID 648074
CID 700541
CID 700541
CID 984439
CID 984439
CID 1076108
CID 1076108

Frequently Asked Questions

What is the IUPAC name of 4-Methoxy-benzenesulfonic acid 2-[(pyridine-2-carbonyl)-amino]-phenyl ester?
The IUPAC name of 4-Methoxy-benzenesulfonic acid 2-[(pyridine-2-carbonyl)-amino]-phenyl ester (CID 44291010) is [2-(pyridine-2-carbonylamino)phenyl] 4-methoxybenzenesulfonate.
What is the SMILES notation for 4-Methoxy-benzenesulfonic acid 2-[(pyridine-2-carbonyl)-amino]-phenyl ester?
The canonical SMILES for 4-Methoxy-benzenesulfonic acid 2-[(pyridine-2-carbonyl)-amino]-phenyl ester is COC1=CC=C(C=C1)S(=O)(=O)OC2=CC=CC=C2NC(=O)C3=CC=CC=N3.
What is the InChIKey of 4-Methoxy-benzenesulfonic acid 2-[(pyridine-2-carbonyl)-amino]-phenyl ester?
The InChIKey is NWPNLNZIVKSWOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O5S/c1-25-14-9-11-15(12-10-14)27(23,24)26-18-8-3-2-6-16(18)21-19(22)17-7-4-5-13-20-17/h2-13H,1H3,(H,21,22).
What are the key properties of 4-Methoxy-benzenesulfonic acid 2-[(pyridine-2-carbonyl)-amino]-phenyl ester?
4-Methoxy-benzenesulfonic acid 2-[(pyridine-2-carbonyl)-amino]-phenyl ester has a molecular weight of 384.40 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-Methoxy-benzenesulfonic acid 2-[(pyridine-2-carbonyl)-amino]-phenyl ester is sourced from PubChem (CID 44291010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).